 This output is generated by fleur 40
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                                     * :/ *
                                     *  |  *
                                       * *


This is FLEUR version: fleur 40
FLEUR was compiled:
   at: 2025-05-25T12:26:24
   by: danken
   on: rfnian1
Its git version is:
   described by: MaX-R7.2-9-g430ef20b6
   from branch:  release
   with hash:    430ef20b698fa05fcfcd50a888f880a1833d143c
Compiler info:
   flags     :  MAKE_Fortran_FLAGS
   link flags:  LEUR_LIBRARIES
 No system architecture specified in Makefile
 Additional flags are: CPP_MPI  CPP_HDF


     group operations on equivalent atoms:
     atom    1 can be mapped into atom    1 through group  operation   1
     atom    2 can be mapped into atom    2 through group  operation   1
     atom    3 can be mapped into atom    3 through group  operation   1
     atom    3 can be mapped into atom    4 through group  operation   2
     atom    3 can be mapped into atom    5 through group  operation   4
     atom    3 can be mapped into atom    6 through group  operation   3
     atom    7 can be mapped into atom    7 through group  operation   1
     atom    8 can be mapped into atom    8 through group  operation   1


list of operations which leave taual invariant

atom nr.  1  ops are:  1  2  3  4
atom nr.  2  ops are:  1  2  3  4
atom nr.  3  ops are:  1
atom nr.  4  ops are:  1
atom nr.  5  ops are:  1
atom nr.  6  ops are:  1
atom nr.  7  ops are:  1  2  3  4
atom nr.  8  ops are:  1  2  3  4


list of atoms, which are mapped to by symmetry operations

atom nr.  1  mapped atoms are:  1  1  1  1
atom nr.  2  mapped atoms are:  2  2  2  2
atom nr.  3  mapped atoms are:  3  4  6  5
atom nr.  4  mapped atoms are:  4  3  5  6
atom nr.  5  mapped atoms are:  5  6  4  3
atom nr.  6  mapped atoms are:  6  5  3  4
atom nr.  7  mapped atoms are:  7  7  7  7
atom nr.  8  mapped atoms are:  8  8  8  8


 multiplication table


   1  2  3  4
   2  1  4  3
   3  4  1  2
   4  3  2  1


 inverse operations


   1  1
   2  2
   3  3
   4  4

Nearest atoms, shifts for reference of atom type      1:
   atom       shifts
     2     0     0     0
Nearest atoms, shifts for reference of atom type      2:
   atom       shifts
     1     0     0     0
Nearest atoms, shifts for reference of atom type      3:
   atom       shifts
     1     0     0     0
Nearest atoms, shifts for reference of atom type      4:
   atom       shifts
     3     0     0     0
     5     0     0     0
     4     0     0     0
     6     0     0     0
     8    -1     0     0
     4    -1     0     1
     6    -1     1     0
     5     0     1     0
     3     0     0     1
     8     0     0     0
     1     0     1     0
     1     0     0     1
Nearest atoms, shifts for reference of atom type      5:
   atom       shifts
     4     0     0     0
     6     0     0     0
     3     1     0     0
     5     1     0     0
     7     0     0     0
     2     0     1     0
     5     0     1     0
     2     0     0     1
     3     0     0     1
     4     0     0     1
     6     0     1     0
     7     1     0     0


 Local symmetries:
 -----------------
   symmetry kinds =   2

   symmetry  1:   4 operations in local point group
        atoms:
             1
             2
             7
             8

   symmetry  2:   1 operations in local point group
        atoms:
             3
             4
             5
             6


 Local symmetries:
 -----------------
   symmetry kinds =   2

   symmetry  1:   4 operations in local point group
        atoms:
             1
             2
             7
             8

   symmetry  2:   1 operations in local point group
        atoms:
             3
             4
             5
             6

 --- Local symmetry  1:  49 lattice harmonics ------------------------------

     lattice harmonic   1:  l= 0,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic   2:  l= 1,  3 members:
         0    0.70710678    0.00000000
         1    0.00000000    0.50000000        -1    0.00000000    0.50000000

     lattice harmonic   3:  l= 2,  3 members:
         0    0.50000000    0.00000000
         2   -0.61237244    0.00000000        -2   -0.61237244    0.00000000

     lattice harmonic   4:  l= 2,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic   5:  l= 3,  5 members:
         0    0.70710678    0.00000000
         1    0.00000000   -0.30618622        -1    0.00000000   -0.30618622
         3    0.00000000   -0.39528471        -3    0.00000000   -0.39528471

     lattice harmonic   6:  l= 3,  6 members:
         1    0.00000000   -0.39528471        -1    0.00000000   -0.39528471
         2    0.50000000    0.00000000        -2    0.50000000    0.00000000
         3    0.00000000    0.30618622        -3    0.00000000    0.30618622

     lattice harmonic   7:  l= 4,  5 members:
         0    0.82915620    0.00000000
         2    0.23836565    0.00000000        -2    0.23836565    0.00000000
         4    0.31532811    0.00000000        -4    0.31532811    0.00000000

     lattice harmonic   8:  l= 4,  4 members:
         2    0.56407607    0.00000000        -2    0.56407607    0.00000000
         4   -0.42640143    0.00000000        -4   -0.42640143    0.00000000

     lattice harmonic   9:  l= 4,  4 members:
         1    0.00000000   -0.25000000        -1    0.00000000   -0.25000000
         3    0.00000000    0.66143783        -3    0.00000000    0.66143783

     lattice harmonic  10:  l= 5,  7 members:
         0    0.70710678    0.00000000
         1    0.00000000    0.24206146        -1    0.00000000    0.24206146
         3    0.00000000    0.26145626        -3    0.00000000    0.26145626
         5    0.00000000    0.35078038        -5    0.00000000    0.35078038

     lattice harmonic  11:  l= 5,  8 members:
         1    0.00000000    0.33071891        -1    0.00000000    0.33071891
         2    0.50000000    0.00000000        -2    0.50000000    0.00000000
         3    0.00000000    0.15309311        -3    0.00000000    0.15309311
         5    0.00000000   -0.34232660        -5    0.00000000   -0.34232660

     lattice harmonic  12:  l= 5,  8 members:
         1    0.00000000    0.28641098        -1    0.00000000    0.28641098
         3    0.00000000   -0.39774756        -3    0.00000000   -0.39774756
         4    0.50000000    0.00000000        -4    0.50000000    0.00000000
         5    0.00000000    0.09882118        -5    0.00000000    0.09882118

     lattice harmonic  13:  l= 6,  7 members:
         0    0.58630197    0.00000000
         2   -0.27308216    0.00000000        -2   -0.27308216    0.00000000
         4   -0.29914651    0.00000000        -4   -0.29914651    0.00000000
         6   -0.40504629    0.00000000        -6   -0.40504629    0.00000000

     lattice harmonic  14:  l= 6,  6 members:
         2    0.20643071    0.00000000        -2    0.20643071    0.00000000
         4   -0.60302269    0.00000000        -4   -0.60302269    0.00000000
         6    0.30618622    0.00000000        -6    0.30618622    0.00000000

     lattice harmonic  15:  l= 6,  6 members:
         1    0.00000000   -0.63737744        -1    0.00000000   -0.63737744
         3    0.00000000   -0.23256513        -3    0.00000000   -0.23256513
         5    0.00000000   -0.19915688        -5    0.00000000   -0.19915688

     lattice harmonic  16:  l= 6,  4 members:
         3    0.00000000   -0.45993311        -3    0.00000000   -0.45993311
         5    0.00000000    0.53708616        -5    0.00000000    0.53708616

     lattice harmonic  17:  l= 7,  9 members:
         0    0.70710678    0.00000000
         1    0.00000000   -0.20669932        -1    0.00000000   -0.20669932
         3    0.00000000   -0.21480824        -3    0.00000000   -0.21480824
         5    0.00000000   -0.23747944        -5    0.00000000   -0.23747944
         7    0.00000000   -0.32362992        -7    0.00000000   -0.32362992

     lattice harmonic  18:  l= 7, 10 members:
         1    0.00000000   -0.28704958        -1    0.00000000   -0.28704958
         2    0.50000000    0.00000000        -2    0.50000000    0.00000000
         3    0.00000000   -0.20992233        -3    0.00000000   -0.20992233
         5    0.00000000   -0.03664387        -5    0.00000000   -0.03664387
         7    0.00000000    0.34956027        -7    0.00000000    0.34956027

     lattice harmonic  19:  l= 7, 10 members:
         1    0.00000000   -0.26927637        -1    0.00000000   -0.26927637
         3    0.00000000    0.05182226        -3    0.00000000    0.05182226
         4    0.50000000    0.00000000        -4    0.50000000    0.00000000
         5    0.00000000    0.39062500        -5    0.00000000    0.39062500
         7    0.00000000   -0.14905300        -7    0.00000000   -0.14905300

     lattice harmonic  20:  l= 7, 10 members:
         1    0.00000000   -0.22884091        -1    0.00000000   -0.22884091
         3    0.00000000    0.39636409        -3    0.00000000    0.39636409
         5    0.00000000   -0.19918045        -5    0.00000000   -0.19918045
         6    0.50000000    0.00000000        -6    0.50000000    0.00000000
         7    0.00000000    0.02923170        -7    0.00000000    0.02923170

     lattice harmonic  21:  l= 8,  9 members:
         0    0.79794658    0.00000000
         2    0.17376867    0.00000000        -2    0.17376867    0.00000000
         4    0.18225012    0.00000000        -4    0.18225012    0.00000000
         6    0.20278922    0.00000000        -6    0.20278922    0.00000000
         8    0.27768057    0.00000000        -8    0.27768057    0.00000000

     lattice harmonic  22:  l= 8,  8 members:
         2    0.58720052    0.00000000        -2    0.58720052    0.00000000
         4    0.08560760    0.00000000        -4    0.08560760    0.00000000
         6   -0.06001087    0.00000000        -6   -0.06001087    0.00000000
         8   -0.37982310    0.00000000        -8   -0.37982310    0.00000000

     lattice harmonic  23:  l= 8,  6 members:
         4    0.37301975    0.00000000        -4    0.37301975    0.00000000
         6   -0.57469577    0.00000000        -6   -0.57469577    0.00000000
         8    0.17487435    0.00000000        -8    0.17487435    0.00000000

     lattice harmonic  24:  l= 8,  8 members:
         1    0.00000000   -0.33657280        -1    0.00000000   -0.33657280
         3    0.00000000    0.39443188        -3    0.00000000    0.39443188
         5    0.00000000    0.36719610        -5    0.00000000    0.36719610
         7    0.00000000    0.31033734        -7    0.00000000    0.31033734

     lattice harmonic  25:  l= 8,  6 members:
         3    0.00000000   -0.16738352        -3    0.00000000   -0.16738352
         5    0.00000000    0.53939621        -5    0.00000000    0.53939621
         7    0.00000000   -0.42548147        -7    0.00000000   -0.42548147

     lattice harmonic  26:  l= 9, 11 members:
         0    0.70710678    0.00000000
         1    0.00000000    0.18342745        -1    0.00000000    0.18342745
         3    0.00000000    0.18774398        -3    0.00000000    0.18774398
         5    0.00000000    0.19818205        -5    0.00000000    0.19818205
         7    0.00000000    0.22157426        -7    0.00000000    0.22157426
         9    0.00000000    0.30452470        -9    0.00000000    0.30452470

     lattice harmonic  27:  l= 9, 12 members:
         1    0.00000000    0.25650711        -1    0.00000000    0.25650711
         2    0.50000000    0.00000000        -2    0.50000000    0.00000000
         3    0.00000000    0.21480824        -3    0.00000000    0.21480824
         5    0.00000000    0.12597278        -5    0.00000000    0.12597278
         7    0.00000000   -0.02816837        -7    0.00000000   -0.02816837
         9    0.00000000   -0.34842349        -9    0.00000000   -0.34842349

     lattice harmonic  28:  l= 9, 12 members:
         1    0.00000000    0.24717644        -1    0.00000000    0.24717644
         3    0.00000000    0.06899813        -3    0.00000000    0.06899813
         4    0.50000000    0.00000000        -4    0.50000000    0.00000000
         5    0.00000000   -0.19609219        -5    0.00000000   -0.19609219
         7    0.00000000   -0.33616453        -7    0.00000000   -0.33616453
         9    0.00000000    0.18078807        -9    0.00000000    0.18078807

     lattice harmonic  29:  l= 9, 12 members:
         1    0.00000000    0.22884091        -1    0.00000000    0.22884091
         3    0.00000000   -0.14905300        -3    0.00000000   -0.14905300
         5    0.00000000   -0.30257682        -5    0.00000000   -0.30257682
         6    0.50000000    0.00000000        -6    0.50000000    0.00000000
         7    0.00000000    0.28416459        -7    0.00000000    0.28416459
         9    0.00000000   -0.05579241        -9    0.00000000   -0.05579241

     lattice harmonic  30:  l= 9, 12 members:
         1    0.00000000    0.19259833        -1    0.00000000    0.19259833
         3    0.00000000   -0.37634038        -3    0.00000000   -0.37634038
         5    0.00000000    0.25465634        -5    0.00000000    0.25465634
         7    0.00000000   -0.07972005        -7    0.00000000   -0.07972005
         8    0.50000000    0.00000000        -8    0.50000000    0.00000000
         9    0.00000000    0.00828641        -9    0.00000000    0.00828641

     lattice harmonic  31:  l=10, 11 members:
         0    0.61396508    0.00000000
         2   -0.20226064    0.00000000        -2   -0.20226064    0.00000000
         4   -0.20836032    0.00000000        -4   -0.20836032    0.00000000
         6   -0.22099949    0.00000000        -6   -0.22099949    0.00000000
         8   -0.24799838    0.00000000        -8   -0.24799838    0.00000000
        10   -0.34184218    0.00000000       -10   -0.34184218    0.00000000

     lattice harmonic  32:  l=10, 10 members:
         2    0.30476170    0.00000000        -2    0.30476170    0.00000000
         4   -0.43867156    0.00000000        -4   -0.43867156    0.00000000
         6   -0.30189113    0.00000000        -6   -0.30189113    0.00000000
         8   -0.08208056    0.00000000        -8   -0.08208056    0.00000000
        10    0.34177784    0.00000000       -10    0.34177784    0.00000000

     lattice harmonic  33:  l=10,  8 members:
         4    0.13438560    0.00000000        -4    0.13438560    0.00000000
         6   -0.47512485    0.00000000        -6   -0.47512485    0.00000000
         8    0.48926145    0.00000000        -8    0.48926145    0.00000000
        10   -0.12969238    0.00000000       -10   -0.12969238    0.00000000

     lattice harmonic  34:  l=10, 10 members:
         1    0.00000000   -0.61077563        -1    0.00000000   -0.61077563
         3    0.00000000   -0.19769409        -3    0.00000000   -0.19769409
         5    0.00000000   -0.18945318        -5    0.00000000   -0.18945318
         7    0.00000000   -0.17466720        -7    0.00000000   -0.17466720
         9    0.00000000   -0.14652316        -9    0.00000000   -0.14652316

     lattice harmonic  35:  l=10,  8 members:
         3    0.00000000   -0.54124698        -3    0.00000000   -0.54124698
         5    0.00000000    0.05306105        -5    0.00000000    0.05306105
         7    0.00000000    0.22746181        -7    0.00000000    0.22746181
         9    0.00000000    0.39050909        -9    0.00000000    0.39050909

     lattice harmonic  36:  l=10,  6 members:
         5    0.00000000   -0.30033027        -5    0.00000000   -0.30033027
         7    0.00000000    0.57006934        -7    0.00000000    0.57006934
         9    0.00000000   -0.29124333        -9    0.00000000   -0.29124333

     lattice harmonic  37:  l=11, 13 members:
         0    0.70710678    0.00000000
         1    0.00000000   -0.16660626        -1    0.00000000   -0.16660626
         3    0.00000000   -0.16923014        -3    0.00000000   -0.16923014
         5    0.00000000   -0.17516984        -5    0.00000000   -0.17516984
         7    0.00000000   -0.18648253        -7    0.00000000   -0.18648253
         9    0.00000000   -0.20987916        -9    0.00000000   -0.20987916
        11    0.00000000   -0.28998974       -11    0.00000000   -0.28998974

     lattice harmonic  38:  l=11, 14 members:
         1    0.00000000   -0.23382504        -1    0.00000000   -0.23382504
         2    0.50000000    0.00000000        -2    0.50000000    0.00000000
         3    0.00000000   -0.20827585        -3    0.00000000   -0.20827585
         5    0.00000000   -0.15507062        -5    0.00000000   -0.15507062
         7    0.00000000   -0.06845000        -7    0.00000000   -0.06845000
         9    0.00000000    0.06797464        -9    0.00000000    0.06797464
        11    0.00000000    0.34437504       -11    0.00000000    0.34437504

     lattice harmonic  39:  l=11, 14 members:
         1    0.00000000   -0.22818987        -1    0.00000000   -0.22818987
         3    0.00000000   -0.11767477        -3    0.00000000   -0.11767477
         4    0.50000000    0.00000000        -4    0.50000000    0.00000000
         5    0.00000000    0.06717728        -5    0.00000000    0.06717728
         7    0.00000000    0.24755426        -7    0.00000000    0.24755426
         9    0.00000000    0.27861313        -9    0.00000000    0.27861313
        11    0.00000000   -0.20164538       -11    0.00000000   -0.20164538

     lattice harmonic  40:  l=11, 14 members:
         1    0.00000000   -0.21776468        -1    0.00000000   -0.21776468
         3    0.00000000    0.02382092        -3    0.00000000    0.02382092
         5    0.00000000    0.26136414        -5    0.00000000    0.26136414
         6    0.50000000    0.00000000        -6    0.50000000    0.00000000
         7    0.00000000    0.16212849        -7    0.00000000    0.16212849
         9    0.00000000   -0.31801844        -9    0.00000000   -0.31801844
        11    0.00000000    0.07923708       -11    0.00000000    0.07923708

     lattice harmonic  41:  l=11, 14 members:
         1    0.00000000   -0.20011193        -1    0.00000000   -0.20011193
         3    0.00000000    0.19700923        -3    0.00000000    0.19700923
         5    0.00000000    0.20392393        -5    0.00000000    0.20392393
         7    0.00000000   -0.32776877        -7    0.00000000   -0.32776877
         8    0.50000000    0.00000000        -8    0.50000000    0.00000000
         9    0.00000000    0.14750620        -9    0.00000000    0.14750620
        11    0.00000000   -0.01916154       -11    0.00000000   -0.01916154

     lattice harmonic  42:  l=11, 14 members:
         1    0.00000000   -0.16742565        -1    0.00000000   -0.16742565
         3    0.00000000    0.35320660        -3    0.00000000    0.35320660
         5    0.00000000   -0.28435833        -5    0.00000000   -0.28435833
         7    0.00000000    0.12465047        -7    0.00000000    0.12465047
         9    0.00000000   -0.02847982        -9    0.00000000   -0.02847982
        10    0.50000000    0.00000000       -10    0.50000000    0.00000000
        11    0.00000000    0.00229024       -11    0.00000000    0.00229024

     lattice harmonic  43:  l=12, 13 members:
         0    0.78281094    0.00000000
         2    0.14501973    0.00000000        -2    0.14501973    0.00000000
         4    0.14801014    0.00000000        -4    0.14801014    0.00000000
         6    0.15377143    0.00000000        -6    0.15377143    0.00000000
         8    0.16418296    0.00000000        -8    0.16418296    0.00000000
        10    0.18522335    0.00000000       -10    0.18522335    0.00000000
        12    0.25643012    0.00000000       -12    0.25643012    0.00000000

     lattice harmonic  44:  l=12, 12 members:
         2    0.58083364    0.00000000        -2    0.58083364    0.00000000
         4    0.12263185    0.00000000        -4    0.12263185    0.00000000
         6    0.07392200    0.00000000        -6    0.07392200    0.00000000
         8   -0.00101924    0.00000000        -8   -0.00101924    0.00000000
        10   -0.11711052    0.00000000       -10   -0.11711052    0.00000000
        12   -0.35834807    0.00000000       -12   -0.35834807    0.00000000

     lattice harmonic  45:  l=12, 10 members:
         4    0.49216789    0.00000000        -4    0.49216789    0.00000000
         6   -0.17829968    0.00000000        -6   -0.17829968    0.00000000
         8   -0.30911606    0.00000000        -8   -0.30911606    0.00000000
        10   -0.28259018    0.00000000       -10   -0.28259018    0.00000000
        12    0.22487783    0.00000000       -12    0.22487783    0.00000000

     lattice harmonic  46:  l=12,  8 members:
         6    0.24031532    0.00000000        -6    0.24031532    0.00000000
         8   -0.54018221    0.00000000        -8   -0.54018221    0.00000000
        10    0.38087983    0.00000000       -10    0.38087983    0.00000000
        12   -0.07336407    0.00000000       -12   -0.07336407    0.00000000

     lattice harmonic  47:  l=12, 12 members:
         1    0.00000000   -0.37041467        -1    0.00000000   -0.37041467
         3    0.00000000    0.30052397        -3    0.00000000    0.30052397
         5    0.00000000    0.29205680        -5    0.00000000    0.29205680
         7    0.00000000    0.27780143        -7    0.00000000    0.27780143
         9    0.00000000    0.25460921        -9    0.00000000    0.25460921
        11    0.00000000    0.21255977       -11    0.00000000    0.21255977

     lattice harmonic  48:  l=12, 10 members:
         3    0.00000000   -0.27066504        -3    0.00000000   -0.27066504
         5    0.00000000    0.46628304        -5    0.00000000    0.46628304
         7    0.00000000    0.20338849        -7    0.00000000    0.20338849
         9    0.00000000   -0.10704137        -9    0.00000000   -0.10704137
        11    0.00000000   -0.39559554       -11    0.00000000   -0.39559554

     lattice harmonic  49:  l=12,  8 members:
         5    0.00000000   -0.10720045        -5    0.00000000   -0.10720045
         7    0.00000000    0.41323859        -7    0.00000000    0.41323859
         9    0.00000000   -0.51646285        -9    0.00000000   -0.51646285
        11    0.00000000    0.22584965       -11    0.00000000    0.22584965

 --- Local symmetry  2: 169 lattice harmonics ------------------------------

     lattice harmonic   1:  l= 0,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic   2:  l= 1,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic   3:  l= 1,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic   4:  l= 1,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic   5:  l= 2,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic   6:  l= 2,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic   7:  l= 2,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic   8:  l= 2,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic   9:  l= 2,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  10:  l= 3,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  11:  l= 3,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  12:  l= 3,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  13:  l= 3,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  14:  l= 3,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  15:  l= 3,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  16:  l= 3,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  17:  l= 4,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  18:  l= 4,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  19:  l= 4,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  20:  l= 4,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  21:  l= 4,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  22:  l= 4,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  23:  l= 4,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  24:  l= 4,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  25:  l= 4,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  26:  l= 5,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  27:  l= 5,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  28:  l= 5,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  29:  l= 5,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  30:  l= 5,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  31:  l= 5,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic  32:  l= 5,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  33:  l= 5,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  34:  l= 5,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  35:  l= 5,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  36:  l= 5,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic  37:  l= 6,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  38:  l= 6,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  39:  l= 6,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  40:  l= 6,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  41:  l= 6,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  42:  l= 6,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic  43:  l= 6,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic  44:  l= 6,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  45:  l= 6,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  46:  l= 6,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  47:  l= 6,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  48:  l= 6,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic  49:  l= 6,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic  50:  l= 7,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  51:  l= 7,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  52:  l= 7,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  53:  l= 7,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  54:  l= 7,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  55:  l= 7,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic  56:  l= 7,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic  57:  l= 7,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic  58:  l= 7,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  59:  l= 7,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  60:  l= 7,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  61:  l= 7,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  62:  l= 7,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic  63:  l= 7,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic  64:  l= 7,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic  65:  l= 8,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  66:  l= 8,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  67:  l= 8,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  68:  l= 8,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  69:  l= 8,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  70:  l= 8,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic  71:  l= 8,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic  72:  l= 8,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic  73:  l= 8,  2 members:
         8    0.70710678    0.00000000        -8    0.70710678    0.00000000

     lattice harmonic  74:  l= 8,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  75:  l= 8,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  76:  l= 8,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  77:  l= 8,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  78:  l= 8,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic  79:  l= 8,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic  80:  l= 8,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic  81:  l= 8,  2 members:
         8    0.00000000   -0.70710678        -8    0.00000000    0.70710678

     lattice harmonic  82:  l= 9,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic  83:  l= 9,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic  84:  l= 9,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic  85:  l= 9,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic  86:  l= 9,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic  87:  l= 9,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic  88:  l= 9,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic  89:  l= 9,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic  90:  l= 9,  2 members:
         8    0.70710678    0.00000000        -8    0.70710678    0.00000000

     lattice harmonic  91:  l= 9,  2 members:
         9    0.70710678    0.00000000        -9   -0.70710678    0.00000000

     lattice harmonic  92:  l= 9,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic  93:  l= 9,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic  94:  l= 9,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic  95:  l= 9,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic  96:  l= 9,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic  97:  l= 9,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic  98:  l= 9,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic  99:  l= 9,  2 members:
         8    0.00000000   -0.70710678        -8    0.00000000    0.70710678

     lattice harmonic 100:  l= 9,  2 members:
         9    0.00000000   -0.70710678        -9    0.00000000   -0.70710678

     lattice harmonic 101:  l=10,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic 102:  l=10,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic 103:  l=10,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic 104:  l=10,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic 105:  l=10,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic 106:  l=10,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic 107:  l=10,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic 108:  l=10,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic 109:  l=10,  2 members:
         8    0.70710678    0.00000000        -8    0.70710678    0.00000000

     lattice harmonic 110:  l=10,  2 members:
         9    0.70710678    0.00000000        -9   -0.70710678    0.00000000

     lattice harmonic 111:  l=10,  2 members:
        10    0.70710678    0.00000000       -10    0.70710678    0.00000000

     lattice harmonic 112:  l=10,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic 113:  l=10,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic 114:  l=10,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic 115:  l=10,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic 116:  l=10,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic 117:  l=10,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic 118:  l=10,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic 119:  l=10,  2 members:
         8    0.00000000   -0.70710678        -8    0.00000000    0.70710678

     lattice harmonic 120:  l=10,  2 members:
         9    0.00000000   -0.70710678        -9    0.00000000   -0.70710678

     lattice harmonic 121:  l=10,  2 members:
        10    0.00000000   -0.70710678       -10    0.00000000    0.70710678

     lattice harmonic 122:  l=11,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic 123:  l=11,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic 124:  l=11,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic 125:  l=11,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic 126:  l=11,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic 127:  l=11,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic 128:  l=11,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic 129:  l=11,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic 130:  l=11,  2 members:
         8    0.70710678    0.00000000        -8    0.70710678    0.00000000

     lattice harmonic 131:  l=11,  2 members:
         9    0.70710678    0.00000000        -9   -0.70710678    0.00000000

     lattice harmonic 132:  l=11,  2 members:
        10    0.70710678    0.00000000       -10    0.70710678    0.00000000

     lattice harmonic 133:  l=11,  2 members:
        11    0.70710678    0.00000000       -11   -0.70710678    0.00000000

     lattice harmonic 134:  l=11,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic 135:  l=11,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic 136:  l=11,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic 137:  l=11,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic 138:  l=11,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic 139:  l=11,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic 140:  l=11,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic 141:  l=11,  2 members:
         8    0.00000000   -0.70710678        -8    0.00000000    0.70710678

     lattice harmonic 142:  l=11,  2 members:
         9    0.00000000   -0.70710678        -9    0.00000000   -0.70710678

     lattice harmonic 143:  l=11,  2 members:
        10    0.00000000   -0.70710678       -10    0.00000000    0.70710678

     lattice harmonic 144:  l=11,  2 members:
        11    0.00000000   -0.70710678       -11    0.00000000   -0.70710678

     lattice harmonic 145:  l=12,  1 members:
         0    1.00000000    0.00000000

     lattice harmonic 146:  l=12,  2 members:
         1    0.70710678    0.00000000        -1   -0.70710678    0.00000000

     lattice harmonic 147:  l=12,  2 members:
         2    0.70710678    0.00000000        -2    0.70710678    0.00000000

     lattice harmonic 148:  l=12,  2 members:
         3    0.70710678    0.00000000        -3   -0.70710678    0.00000000

     lattice harmonic 149:  l=12,  2 members:
         4    0.70710678    0.00000000        -4    0.70710678    0.00000000

     lattice harmonic 150:  l=12,  2 members:
         5    0.70710678    0.00000000        -5   -0.70710678    0.00000000

     lattice harmonic 151:  l=12,  2 members:
         6    0.70710678    0.00000000        -6    0.70710678    0.00000000

     lattice harmonic 152:  l=12,  2 members:
         7    0.70710678    0.00000000        -7   -0.70710678    0.00000000

     lattice harmonic 153:  l=12,  2 members:
         8    0.70710678    0.00000000        -8    0.70710678    0.00000000

     lattice harmonic 154:  l=12,  2 members:
         9    0.70710678    0.00000000        -9   -0.70710678    0.00000000

     lattice harmonic 155:  l=12,  2 members:
        10    0.70710678    0.00000000       -10    0.70710678    0.00000000

     lattice harmonic 156:  l=12,  2 members:
        11    0.70710678    0.00000000       -11   -0.70710678    0.00000000

     lattice harmonic 157:  l=12,  2 members:
        12    0.70710678    0.00000000       -12    0.70710678    0.00000000

     lattice harmonic 158:  l=12,  2 members:
         1    0.00000000   -0.70710678        -1    0.00000000   -0.70710678

     lattice harmonic 159:  l=12,  2 members:
         2    0.00000000   -0.70710678        -2    0.00000000    0.70710678

     lattice harmonic 160:  l=12,  2 members:
         3    0.00000000   -0.70710678        -3    0.00000000   -0.70710678

     lattice harmonic 161:  l=12,  2 members:
         4    0.00000000   -0.70710678        -4    0.00000000    0.70710678

     lattice harmonic 162:  l=12,  2 members:
         5    0.00000000   -0.70710678        -5    0.00000000   -0.70710678

     lattice harmonic 163:  l=12,  2 members:
         6    0.00000000   -0.70710678        -6    0.00000000    0.70710678

     lattice harmonic 164:  l=12,  2 members:
         7    0.00000000   -0.70710678        -7    0.00000000   -0.70710678

     lattice harmonic 165:  l=12,  2 members:
         8    0.00000000   -0.70710678        -8    0.00000000    0.70710678

     lattice harmonic 166:  l=12,  2 members:
         9    0.00000000   -0.70710678        -9    0.00000000   -0.70710678

     lattice harmonic 167:  l=12,  2 members:
        10    0.00000000   -0.70710678       -10    0.00000000    0.70710678

     lattice harmonic 168:  l=12,  2 members:
        11    0.00000000   -0.70710678       -11    0.00000000   -0.70710678

     lattice harmonic 169:  l=12,  2 members:
        12    0.00000000   -0.70710678       -12    0.00000000    0.70710678


          convergence parameters for the pseudocharge density expansion
          atom     parameter     max. l to include

            1          49              48
            2          49              48
            3          49              48
            4          49              48
            5          49              48
 neq=             1   ncore=     10.00000000000000
 neq=             1   ncore=     20.00000000000000
 neq=             4   ncore=     60.00000000000000
 neq=             1   ncore=     70.00000000000000
 neq=             1   ncore=     80.00000000000000
zelec=       24.00000000


 parameters for external electric field:
   total electronic charge   =   104.00000
   total nuclear charge      =   104.00000

          total charge for spin  1=  104.000000
          interst. charge =       9.422408
          mt charge=             11.822244   11.822221   11.822190   11.822181

          mt charge=             11.822186

          total charge  =  104.000000

          zc=   104.000000     qfix=    1.000000

             iter=      1


          p o t e n t i a l   g e n e r a t o r


          multipole moments for atom type=    1

  l   m                   original                      plane wave
  0    0          -0.33224E+00    0.00000E+00         0.67000E+00   -0.80304E-17
  1   -1           0.00000E+00    0.19446E-02         0.47876E-15    0.14050E-02
  1    0           0.27500E-02    0.00000E+00         0.19870E-02   -0.11191E-14
  1    1           0.00000E+00    0.19446E-02         0.47876E-15    0.14050E-02
  2   -2           0.94630E-05    0.00000E+00         0.93530E-05    0.76799E-17
  2   -1           0.00000E+00    0.92538E-03        -0.30608E-16    0.10816E-02
  2    0          -0.77265E-05    0.00000E+00        -0.76367E-05   -0.26118E-18
  2    1           0.00000E+00    0.92538E-03        -0.36246E-16    0.10816E-02
  2    2           0.94630E-05    0.00000E+00         0.93530E-05    0.87641E-17
  3   -3           0.00000E+00    0.21594E-02        -0.81252E-15    0.21120E-02
  3   -2          -0.43919E-04    0.00000E+00        -0.43017E-04   -0.31387E-15
  3   -1           0.00000E+00    0.17282E-02        -0.44196E-16    0.16904E-02
  3    0          -0.39109E-02    0.00000E+00        -0.38252E-02    0.30527E-15
  3    1           0.00000E+00    0.17282E-02        -0.23379E-16    0.16904E-02
  3    2          -0.43919E-04    0.00000E+00        -0.43017E-04   -0.32081E-15
  3    3           0.00000E+00    0.21594E-02        -0.81079E-15    0.21120E-02
  4   -4          -0.17623E+00    0.00000E+00        -0.17577E+00    0.10876E-16
  4   -3           0.00000E+00   -0.19520E-02         0.54560E-18   -0.19333E-02
  4   -2          -0.21971E-04    0.00000E+00        -0.21872E-04    0.31595E-16
  4   -1           0.00000E+00    0.73780E-03        -0.49855E-16    0.73071E-03
  4    0          -0.29492E+00    0.00000E+00        -0.29415E+00    0.20368E-16
  4    1           0.00000E+00    0.73780E-03         0.54662E-16    0.73071E-03
  4    2          -0.21971E-04    0.00000E+00        -0.21872E-04    0.24656E-16
  4    3           0.00000E+00   -0.19520E-02         0.43263E-16   -0.19333E-02
  4    4          -0.17623E+00    0.00000E+00        -0.17577E+00    0.55770E-17
  5   -5           0.00000E+00   -0.58448E-03         0.27506E-15   -0.58853E-03
  5   -4           0.47207E-02    0.00000E+00         0.47817E-02   -0.39696E-16
  5   -3           0.00000E+00   -0.48778E-02         0.14896E-15   -0.49383E-02
  5   -2           0.10442E-04    0.00000E+00         0.10509E-04   -0.59770E-15
  5   -1           0.00000E+00    0.16688E-02         0.50280E-15    0.16927E-02
  5    0          -0.30446E-02    0.00000E+00        -0.30769E-02   -0.26785E-15
  5    1           0.00000E+00    0.16688E-02         0.56525E-15    0.16927E-02
  5    2           0.10442E-04    0.00000E+00         0.10509E-04   -0.59770E-15
  5    3           0.00000E+00   -0.48778E-02         0.13508E-15   -0.49383E-02
  5    4           0.47207E-02    0.00000E+00         0.47817E-02   -0.11941E-16
  5    5           0.00000E+00   -0.58448E-03         0.21954E-15   -0.58853E-03
  6   -6          -0.25012E-04    0.00000E+00        -0.25094E-04    0.21453E-15
  6   -5           0.00000E+00   -0.82865E-03        -0.29711E-16   -0.82871E-03
  6   -4           0.35140E+00    0.00000E+00         0.35518E+00    0.67427E-16
  6   -3           0.00000E+00    0.61020E-03         0.16176E-15    0.61884E-03
  6   -2          -0.16863E-04    0.00000E+00        -0.16919E-04    0.16076E-16
  6   -1           0.00000E+00   -0.15719E-03         0.43098E-17   -0.14360E-03
  6    0          -0.18780E+00    0.00000E+00        -0.18983E+00   -0.16345E-16
  6    1           0.00000E+00   -0.15719E-03        -0.65947E-16   -0.14360E-03
  6    2          -0.16863E-04    0.00000E+00        -0.16919E-04   -0.70660E-16
  6    3           0.00000E+00    0.61020E-03        -0.21987E-15    0.61884E-03
  6    4           0.35140E+00    0.00000E+00         0.35518E+00    0.13942E-15
  6    5           0.00000E+00   -0.82865E-03        -0.30578E-16   -0.82871E-03
  6    6          -0.25012E-04    0.00000E+00        -0.25094E-04   -0.25011E-15
  7   -7           0.00000E+00   -0.22821E-02         0.19120E-14   -0.22698E-02
  7   -6           0.51586E-05    0.00000E+00         0.53192E-05   -0.75705E-15
  7   -5           0.00000E+00   -0.57010E-03        -0.53854E-15   -0.66335E-03
  7   -4           0.11286E-02    0.00000E+00         0.10268E-02    0.97061E-15
  7   -3           0.00000E+00   -0.12034E-02         0.54101E-15   -0.12264E-02
  7   -2           0.37193E-04    0.00000E+00         0.37857E-04    0.57376E-16
  7   -1           0.00000E+00   -0.18910E-02        -0.30746E-15   -0.18485E-02
  7    0           0.43086E-02    0.00000E+00         0.43491E-02    0.15694E-14
  7    1           0.00000E+00   -0.18910E-02        -0.45318E-15   -0.18485E-02
  7    2           0.37193E-04    0.00000E+00         0.37857E-04    0.11289E-15
  7    3           0.00000E+00   -0.12034E-02         0.54101E-15   -0.12264E-02
  7    4           0.11286E-02    0.00000E+00         0.10268E-02    0.95673E-15
  7    5           0.00000E+00   -0.57010E-03        -0.51078E-15   -0.66335E-03
  7    6           0.51586E-05    0.00000E+00         0.53192E-05   -0.64603E-15
  7    7           0.00000E+00   -0.22821E-02         0.18843E-14   -0.22698E-02
  8   -8           0.10587E+00    0.00000E+00         0.10629E+00   -0.13327E-14
  8   -7           0.00000E+00    0.18863E-03         0.74071E-16    0.19682E-03
  8   -6           0.20954E-04    0.00000E+00         0.19792E-04   -0.15750E-16
  8   -5           0.00000E+00    0.12386E-02        -0.15415E-15    0.12476E-02
  8   -4           0.69478E-01    0.00000E+00         0.69761E-01    0.32804E-15
  8   -3           0.00000E+00    0.60331E-03         0.98233E-16    0.61350E-03
  8   -2           0.98007E-05    0.00000E+00         0.10877E-04   -0.21779E-15
  8   -1           0.00000E+00   -0.65388E-03         0.25020E-15   -0.66249E-03
  8    0           0.18479E+00    0.00000E+00         0.18554E+00    0.19742E-15
  8    1           0.00000E+00   -0.65388E-03        -0.30144E-15   -0.66249E-03
  8    2           0.98007E-05    0.00000E+00         0.10877E-04    0.14563E-15
  8    3           0.00000E+00    0.60331E-03        -0.17412E-15    0.61350E-03
  8    4           0.69478E-01    0.00000E+00         0.69761E-01   -0.32942E-15
  8    5           0.00000E+00    0.12386E-02         0.15810E-15    0.12476E-02
  8    6           0.20954E-04    0.00000E+00         0.19792E-04    0.72721E-16
  8    7           0.00000E+00    0.18863E-03         0.60193E-16    0.19682E-03
  8    8           0.10587E+00    0.00000E+00         0.10629E+00    0.11436E-14
  9   -9           0.00000E+00    0.53062E-03         0.32115E-14    0.57229E-03
  9   -8          -0.16787E-02    0.00000E+00        -0.16711E-02    0.37527E-14
  9   -7           0.00000E+00    0.26651E-02         0.46735E-15    0.26799E-02
  9   -6          -0.22288E-04    0.00000E+00        -0.23337E-04    0.44888E-14
  9   -5           0.00000E+00    0.86043E-03        -0.14336E-14    0.88325E-03
  9   -4          -0.21504E-02    0.00000E+00        -0.21354E-02   -0.18376E-14
  9   -3           0.00000E+00    0.17843E-02         0.24083E-14    0.18041E-02
  9   -2          -0.13128E-04    0.00000E+00        -0.12008E-04    0.11522E-15
  9   -1           0.00000E+00   -0.92894E-03        -0.18463E-14   -0.89635E-03
  9    0           0.30752E-02    0.00000E+00         0.31605E-02   -0.13346E-14
  9    1           0.00000E+00   -0.92894E-03        -0.18740E-14   -0.89635E-03
  9    2          -0.13128E-04    0.00000E+00        -0.12008E-04    0.14298E-15
  9    3           0.00000E+00    0.17843E-02         0.24083E-14    0.18041E-02
  9    4          -0.21504E-02    0.00000E+00        -0.21354E-02   -0.16711E-14
  9    5           0.00000E+00    0.86043E-03        -0.12671E-14    0.88325E-03
  9    6          -0.22288E-04    0.00000E+00        -0.23337E-04    0.45165E-14
  9    7           0.00000E+00    0.26651E-02         0.41184E-15    0.26799E-02
  9    8          -0.16787E-02    0.00000E+00        -0.16711E-02    0.34751E-14
  9    9           0.00000E+00    0.53062E-03         0.33225E-14    0.57229E-03
 10  -10           0.65222E-04    0.00000E+00         0.69738E-04   -0.14844E-15
 10   -9           0.00000E+00    0.38004E-03        -0.15578E-15    0.35206E-03
 10   -8          -0.12428E+00    0.00000E+00        -0.12484E+00    0.46089E-15
 10   -7           0.00000E+00   -0.29774E-03         0.86245E-17   -0.41550E-03
 10   -6          -0.34840E-04    0.00000E+00        -0.43452E-04   -0.50148E-15
 10   -5           0.00000E+00    0.17426E-03         0.49563E-15    0.21238E-03
 10   -4          -0.10447E+00    0.00000E+00        -0.10495E+00   -0.56514E-15
 10   -3           0.00000E+00   -0.37844E-03        -0.30043E-15   -0.27054E-03
 10   -2           0.53692E-04    0.00000E+00         0.58626E-04   -0.60365E-15
 10   -1           0.00000E+00   -0.18340E-03        -0.43207E-15   -0.16473E-03
 10    0           0.10359E+00    0.00000E+00         0.10407E+00    0.33015E-15
 10    1           0.00000E+00   -0.18340E-03         0.27916E-15   -0.16473E-03
 10    2           0.53692E-04    0.00000E+00         0.58626E-04    0.47189E-15
 10    3           0.00000E+00   -0.37844E-03         0.41428E-15   -0.27054E-03
 10    4          -0.10447E+00    0.00000E+00        -0.10495E+00    0.19338E-15
 10    5           0.00000E+00    0.17426E-03        -0.67271E-15    0.21238E-03
 10    6          -0.34840E-04    0.00000E+00        -0.43452E-04    0.21496E-15
 10    7           0.00000E+00   -0.29774E-03         0.32905E-16   -0.41550E-03
 10    8          -0.12428E+00    0.00000E+00        -0.12484E+00   -0.18446E-14
 10    9           0.00000E+00    0.38004E-03        -0.55165E-16    0.35206E-03
 10   10           0.65222E-04    0.00000E+00         0.69738E-04    0.20804E-15
 11  -11           0.00000E+00    0.42664E-02        -0.51248E-14    0.46735E-02
 11  -10          -0.31074E-06    0.00000E+00        -0.11627E-05   -0.64572E-14
 11   -9           0.00000E+00    0.35730E-03         0.49225E-14    0.19713E-03
 11   -8           0.65137E-02    0.00000E+00         0.74437E-02    0.12789E-15
 11   -7           0.00000E+00   -0.55836E-02        -0.41146E-14   -0.65781E-02
 11   -6           0.76123E-04    0.00000E+00         0.77560E-04    0.60042E-15
 11   -5           0.00000E+00    0.33104E-02        -0.53499E-14    0.36232E-02
 11   -4          -0.56386E-02    0.00000E+00        -0.65270E-02   -0.59280E-14
 11   -3           0.00000E+00    0.52258E-02         0.81660E-14    0.58507E-02
 11   -2          -0.33660E-04    0.00000E+00        -0.34561E-04   -0.28530E-15
 11   -1           0.00000E+00    0.12436E-02        -0.26702E-14    0.13256E-02
 11    0          -0.54939E-02    0.00000E+00        -0.57009E-02   -0.46543E-14
 11    1           0.00000E+00    0.12436E-02        -0.26147E-14    0.13256E-02
 11    2          -0.33660E-04    0.00000E+00        -0.34561E-04   -0.50734E-15
 11    3           0.00000E+00    0.52258E-02         0.84991E-14    0.58507E-02
 11    4          -0.56386E-02    0.00000E+00        -0.65270E-02   -0.60390E-14
 11    5           0.00000E+00    0.33104E-02        -0.53499E-14    0.36232E-02
 11    6           0.76123E-04    0.00000E+00         0.77560E-04    0.15633E-15
 11    7           0.00000E+00   -0.55836E-02        -0.42256E-14   -0.65781E-02
 11    8           0.65137E-02    0.00000E+00         0.74437E-02   -0.20520E-15
 11    9           0.00000E+00    0.35730E-03         0.45894E-14    0.19713E-03
 11   10          -0.31074E-06    0.00000E+00        -0.11627E-05   -0.66793E-14
 11   11           0.00000E+00    0.42664E-02        -0.53469E-14    0.46735E-02
 12  -12          -0.12726E+00    0.00000E+00        -0.16119E+00    0.48230E-14
 12  -11           0.00000E+00    0.91295E-03        -0.86455E-15    0.87254E-03
 12  -10           0.46449E-04    0.00000E+00         0.28693E-04   -0.16143E-14
 12   -9           0.00000E+00   -0.68378E-03        -0.28193E-15   -0.10813E-02
 12   -8           0.18000E+00    0.00000E+00         0.28629E+00    0.94839E-15
 12   -7           0.00000E+00    0.35856E-02        -0.22606E-14    0.41025E-02
 12   -6           0.54691E-04    0.00000E+00         0.45548E-04    0.93441E-15
 12   -5           0.00000E+00    0.25464E-02         0.34829E-15    0.28495E-02
 12   -4          -0.19913E+00    0.00000E+00        -0.28025E+00   -0.52362E-15
 12   -3           0.00000E+00    0.95290E-03         0.89268E-15    0.84740E-03
 12   -2           0.99749E-04    0.00000E+00         0.10784E-03    0.10876E-14
 12   -1           0.00000E+00   -0.20891E-02         0.62940E-15   -0.21816E-02
 12    0          -0.13150E+00    0.00000E+00        -0.14469E+00    0.80140E-15
 12    1           0.00000E+00   -0.20891E-02         0.18835E-16   -0.21816E-02
 12    2           0.99749E-04    0.00000E+00         0.10784E-03   -0.11155E-14
 12    3           0.00000E+00    0.95290E-03        -0.13476E-14    0.84740E-03
 12    4          -0.19913E+00    0.00000E+00        -0.28025E+00    0.35075E-15
 12    5           0.00000E+00    0.25464E-02        -0.70647E-15    0.28495E-02
 12    6           0.54691E-04    0.00000E+00         0.45548E-04   -0.11664E-14
 12    7           0.00000E+00    0.35856E-02         0.20259E-15    0.41025E-02
 12    8           0.18000E+00    0.00000E+00         0.28629E+00    0.23431E-14
 12    9           0.00000E+00   -0.68378E-03         0.12100E-14   -0.10813E-02
 12   10           0.46449E-04    0.00000E+00         0.28693E-04    0.98084E-15
 12   11           0.00000E+00    0.91295E-03        -0.54891E-16    0.87254E-03
 12   12          -0.12726E+00    0.00000E+00        -0.16119E+00   -0.44403E-14

          multipole moments for atom type=    2

  l   m                   original                      plane wave
  0    0          -0.33225E+00    0.00000E+00         0.66999E+00    0.15831E-16
  1   -1           0.00000E+00   -0.10704E-02         0.17058E-15   -0.78072E-03
  1    0          -0.15138E-02    0.00000E+00        -0.11041E-02   -0.40029E-15
  1    1           0.00000E+00   -0.10704E-02         0.17101E-15   -0.78072E-03
  2   -2          -0.17636E-04    0.00000E+00        -0.15793E-04    0.19607E-17
  2   -1           0.00000E+00    0.94047E-03        -0.31080E-17    0.10963E-02
  2    0           0.14400E-04    0.00000E+00         0.12895E-04   -0.29377E-17
  2    1           0.00000E+00    0.94047E-03        -0.82037E-17    0.10963E-02
  2    2          -0.17636E-04    0.00000E+00        -0.15793E-04    0.29365E-17
  3   -3           0.00000E+00    0.14520E-02         0.50930E-15    0.14281E-02
  3   -2           0.33801E-02    0.00000E+00         0.33092E-02   -0.99160E-16
  3   -1           0.00000E+00   -0.31508E-02        -0.32565E-15   -0.30796E-02
  3    0           0.11053E-02    0.00000E+00         0.10703E-02   -0.19351E-14
  3    1           0.00000E+00   -0.31508E-02        -0.32565E-15   -0.30796E-02
  3    2           0.33801E-02    0.00000E+00         0.33092E-02   -0.99160E-16
  3    3           0.00000E+00    0.14520E-02         0.50973E-15    0.14281E-02
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00   -0.48631E-17
  4   -3           0.00000E+00   -0.18943E-02        -0.17711E-16   -0.18752E-02
  4   -2          -0.12177E-04    0.00000E+00        -0.12175E-04    0.78073E-17
  4   -1           0.00000E+00    0.71596E-03        -0.60810E-16    0.70875E-03
  4    0          -0.29493E+00    0.00000E+00        -0.29416E+00    0.90200E-17
  4    1           0.00000E+00    0.71596E-03         0.52530E-16    0.70875E-03
  4    2          -0.12177E-04    0.00000E+00        -0.12175E-04    0.78886E-17
  4    3           0.00000E+00   -0.18943E-02         0.27717E-16   -0.18752E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00   -0.11124E-16
  5   -5           0.00000E+00    0.21125E-03         0.10255E-14    0.19227E-03
  5   -4          -0.37456E-03    0.00000E+00        -0.40848E-03    0.79213E-15
  5   -3           0.00000E+00    0.12624E-02        -0.18017E-15    0.13042E-02
  5   -2           0.92072E-03    0.00000E+00         0.95012E-03    0.77712E-15
  5   -1           0.00000E+00    0.10263E-02         0.54010E-16    0.10317E-02
  5    0           0.18458E-02    0.00000E+00         0.18616E-02   -0.20149E-15
  5    1           0.00000E+00    0.10263E-02         0.54376E-17    0.10317E-02
  5    2           0.92072E-03    0.00000E+00         0.95012E-03    0.74937E-15
  5    3           0.00000E+00    0.12624E-02        -0.18017E-15    0.13042E-02
  5    4          -0.37456E-03    0.00000E+00        -0.40848E-03    0.77131E-15
  5    5           0.00000E+00    0.21125E-03         0.10281E-14    0.19227E-03
  6   -6           0.63796E-05    0.00000E+00         0.68403E-05    0.24511E-15
  6   -5           0.00000E+00   -0.82428E-03         0.46110E-18   -0.82416E-03
  6   -4           0.35141E+00    0.00000E+00         0.35519E+00   -0.33799E-16
  6   -3           0.00000E+00    0.61772E-03         0.19644E-15    0.62682E-03
  6   -2           0.43011E-05    0.00000E+00         0.46117E-05    0.41684E-16
  6   -1           0.00000E+00   -0.13938E-03         0.11600E-16   -0.12482E-03
  6    0          -0.18784E+00    0.00000E+00        -0.18987E+00   -0.24517E-16
  6    1           0.00000E+00   -0.13938E-03        -0.33503E-16   -0.12482E-03
  6    2           0.43011E-05    0.00000E+00         0.46117E-05   -0.41583E-16
  6    3           0.00000E+00    0.61772E-03        -0.21816E-15    0.62682E-03
  6    4           0.35141E+00    0.00000E+00         0.35519E+00    0.21496E-16
  6    5           0.00000E+00   -0.82428E-03         0.87010E-17   -0.82416E-03
  6    6           0.63796E-05    0.00000E+00         0.68403E-05   -0.23562E-15
  7   -7           0.00000E+00   -0.69299E-03        -0.14635E-14   -0.69855E-03
  7   -6          -0.66097E-03    0.00000E+00        -0.66662E-03    0.75270E-15
  7   -5           0.00000E+00   -0.18802E-03        -0.94130E-15   -0.16086E-03
  7   -4          -0.67901E-03    0.00000E+00        -0.63811E-03    0.84944E-15
  7   -3           0.00000E+00   -0.95897E-04        -0.96592E-15   -0.10986E-03
  7   -2          -0.12073E-02    0.00000E+00        -0.11866E-02   -0.11689E-14
  7   -1           0.00000E+00    0.13532E-02        -0.36751E-15    0.13170E-02
  7    0           0.27766E-04    0.00000E+00         0.44240E-04    0.23409E-14
  7    1           0.00000E+00    0.13532E-02        -0.37792E-15    0.13170E-02
  7    2          -0.12073E-02    0.00000E+00        -0.11866E-02   -0.11412E-14
  7    3           0.00000E+00   -0.95897E-04        -0.91041E-15   -0.10986E-03
  7    4          -0.67901E-03    0.00000E+00        -0.63811E-03    0.83556E-15
  7    5           0.00000E+00   -0.18802E-03        -0.99681E-15   -0.16086E-03
  7    6          -0.66097E-03    0.00000E+00        -0.66662E-03    0.75270E-15
  7    7           0.00000E+00   -0.69299E-03        -0.14635E-14   -0.69855E-03
  8   -8           0.10587E+00    0.00000E+00         0.10629E+00   -0.12305E-14
  8   -7           0.00000E+00    0.15229E-03         0.39231E-16    0.16033E-03
  8   -6          -0.16673E-04    0.00000E+00        -0.17774E-04   -0.77530E-16
  8   -5           0.00000E+00    0.12521E-02        -0.14872E-15    0.12593E-02
  8   -4           0.69505E-01    0.00000E+00         0.69787E-01    0.29901E-15
  8   -3           0.00000E+00    0.57735E-03         0.14335E-15    0.58674E-03
  8   -2           0.26695E-04    0.00000E+00         0.27969E-04   -0.26404E-15
  8   -1           0.00000E+00   -0.63946E-03         0.28506E-15   -0.64716E-03
  8    0           0.18479E+00    0.00000E+00         0.18554E+00   -0.29094E-16
  8    1           0.00000E+00   -0.63946E-03        -0.29298E-15   -0.64716E-03
  8    2           0.26695E-04    0.00000E+00         0.27969E-04    0.12540E-15
  8    3           0.00000E+00    0.57735E-03        -0.11155E-15    0.58674E-03
  8    4           0.69505E-01    0.00000E+00         0.69787E-01   -0.34389E-15
  8    5           0.00000E+00    0.12521E-02         0.88939E-16    0.12593E-02
  8    6          -0.16673E-04    0.00000E+00        -0.17774E-04    0.48834E-16
  8    7           0.00000E+00    0.15229E-03         0.16301E-16    0.16033E-03
  8    8           0.10587E+00    0.00000E+00         0.10629E+00    0.12202E-14
  9   -9           0.00000E+00   -0.90575E-04         0.44866E-14   -0.81509E-04
  9   -8           0.27160E-03    0.00000E+00         0.27092E-03    0.29537E-14
  9   -7           0.00000E+00    0.47309E-03         0.37004E-14    0.49182E-03
  9   -6           0.21901E-02    0.00000E+00         0.22179E-02   -0.36455E-16
  9   -5           0.00000E+00   -0.20562E-02        -0.13957E-14   -0.20793E-02
  9   -4           0.41071E-03    0.00000E+00         0.40550E-03   -0.59834E-15
  9   -3           0.00000E+00   -0.16633E-02         0.25709E-14   -0.16840E-02
  9   -2          -0.10046E-02    0.00000E+00        -0.10288E-02    0.25713E-14
  9   -1           0.00000E+00    0.37351E-03        -0.21316E-14    0.36923E-03
  9    0          -0.16236E-02    0.00000E+00        -0.16302E-02   -0.48163E-15
  9    1           0.00000E+00    0.37351E-03        -0.22010E-14    0.36923E-03
  9    2          -0.10046E-02    0.00000E+00        -0.10288E-02    0.25713E-14
  9    3           0.00000E+00   -0.16633E-02         0.23488E-14   -0.16840E-02
  9    4           0.41071E-03    0.00000E+00         0.40550E-03   -0.59834E-15
  9    5           0.00000E+00   -0.20562E-02        -0.13402E-14   -0.20793E-02
  9    6           0.21901E-02    0.00000E+00         0.22179E-02   -0.14748E-15
  9    7           0.00000E+00    0.47309E-03         0.38114E-14    0.49182E-03
  9    8           0.27160E-03    0.00000E+00         0.27092E-03    0.28427E-14
  9    9           0.00000E+00   -0.90575E-04         0.44034E-14   -0.81509E-04
 10  -10          -0.72413E-05    0.00000E+00        -0.75765E-05   -0.18720E-15
 10   -9           0.00000E+00    0.39327E-03        -0.95919E-16    0.36824E-03
 10   -8          -0.12435E+00    0.00000E+00        -0.12491E+00    0.81973E-15
 10   -7           0.00000E+00   -0.16832E-03         0.64981E-16   -0.27866E-03
 10   -6          -0.29335E-04    0.00000E+00        -0.42777E-04   -0.32425E-15
 10   -5           0.00000E+00    0.14226E-03         0.45929E-15    0.17984E-03
 10   -4          -0.10449E+00    0.00000E+00        -0.10497E+00   -0.50749E-15
 10   -3           0.00000E+00   -0.44285E-03        -0.39688E-15   -0.33974E-03
 10   -2           0.55035E-06    0.00000E+00         0.29457E-05   -0.63125E-15
 10   -1           0.00000E+00   -0.15576E-03        -0.55095E-15   -0.13381E-03
 10    0           0.10370E+00    0.00000E+00         0.10418E+00    0.14758E-15
 10    1           0.00000E+00   -0.15576E-03         0.12364E-15   -0.13381E-03
 10    2           0.55035E-06    0.00000E+00         0.29457E-05    0.50067E-15
 10    3           0.00000E+00   -0.44285E-03         0.40803E-15   -0.33974E-03
 10    4          -0.10449E+00    0.00000E+00        -0.10497E+00    0.27834E-15
 10    5           0.00000E+00    0.14226E-03        -0.64443E-15    0.17984E-03
 10    6          -0.29335E-04    0.00000E+00        -0.42777E-04    0.54831E-15
 10    7           0.00000E+00   -0.16832E-03        -0.91151E-16   -0.27866E-03
 10    8          -0.12435E+00    0.00000E+00        -0.12491E+00   -0.14545E-14
 10    9           0.00000E+00    0.39327E-03        -0.19393E-15    0.36824E-03
 10   10          -0.72413E-05    0.00000E+00        -0.75765E-05    0.20138E-15
 11  -11           0.00000E+00    0.55310E-03        -0.57869E-14    0.56014E-03
 11  -10           0.75985E-03    0.00000E+00         0.79769E-03   -0.49869E-14
 11   -9           0.00000E+00   -0.43058E-03        -0.24682E-14   -0.58820E-03
 11   -8          -0.12231E-02    0.00000E+00        -0.15657E-02    0.19757E-14
 11   -7           0.00000E+00    0.26212E-02        -0.30967E-14    0.30835E-02
 11   -6           0.24428E-02    0.00000E+00         0.27984E-02    0.46234E-14
 11   -5           0.00000E+00   -0.79380E-04        -0.37108E-15   -0.82928E-04
 11   -4           0.25601E-02    0.00000E+00         0.28816E-02   -0.15088E-14
 11   -3           0.00000E+00   -0.14100E-02         0.82241E-14   -0.16640E-02
 11   -2           0.20144E-02    0.00000E+00         0.21684E-02   -0.70048E-15
 11   -1           0.00000E+00   -0.30767E-02        -0.26959E-14   -0.33483E-02
 11    0           0.58351E-03    0.00000E+00         0.67874E-03   -0.61186E-14
 11    1           0.00000E+00   -0.30767E-02        -0.28902E-14   -0.33483E-02
 11    2           0.20144E-02    0.00000E+00         0.21684E-02   -0.86701E-15
 11    3           0.00000E+00   -0.14100E-02         0.80020E-14   -0.16640E-02
 11    4           0.25601E-02    0.00000E+00         0.28816E-02   -0.11758E-14
 11    5           0.00000E+00   -0.79380E-04        -0.37110E-15   -0.82928E-04
 11    6           0.24428E-02    0.00000E+00         0.27984E-02    0.48455E-14
 11    7           0.00000E+00    0.26212E-02        -0.32077E-14    0.30835E-02
 11    8          -0.12231E-02    0.00000E+00        -0.15657E-02    0.19757E-14
 11    9           0.00000E+00   -0.43058E-03        -0.24681E-14   -0.58820E-03
 11   10           0.75985E-03    0.00000E+00         0.79769E-03   -0.45428E-14
 11   11           0.00000E+00    0.55310E-03        -0.55648E-14    0.56014E-03
 12  -12          -0.12743E+00    0.00000E+00        -0.16138E+00    0.43464E-14
 12  -11           0.00000E+00    0.94272E-03        -0.55157E-15    0.92417E-03
 12  -10           0.98068E-04    0.00000E+00         0.10338E-03   -0.16605E-14
 12   -9           0.00000E+00   -0.70695E-03         0.27086E-15   -0.10927E-02
 12   -8           0.18016E+00    0.00000E+00         0.28648E+00    0.68555E-16
 12   -7           0.00000E+00    0.36331E-02        -0.25190E-14    0.41665E-02
 12   -6           0.10511E-03    0.00000E+00         0.11083E-03    0.85834E-15
 12   -5           0.00000E+00    0.25558E-02         0.85243E-16    0.28663E-02
 12   -4          -0.19934E+00    0.00000E+00        -0.28050E+00   -0.56263E-15
 12   -3           0.00000E+00    0.97108E-03         0.12338E-14    0.88804E-03
 12   -2           0.16988E-03    0.00000E+00         0.17919E-03    0.13002E-14
 12   -1           0.00000E+00   -0.21114E-02         0.60771E-15   -0.22255E-02
 12    0          -0.13158E+00    0.00000E+00        -0.14475E+00   -0.40648E-15
 12    1           0.00000E+00   -0.21114E-02        -0.16810E-15   -0.22255E-02
 12    2           0.16988E-03    0.00000E+00         0.17919E-03   -0.10937E-14
 12    3           0.00000E+00    0.97108E-03        -0.10178E-14    0.88804E-03
 12    4          -0.19934E+00    0.00000E+00        -0.28050E+00    0.10356E-15
 12    5           0.00000E+00    0.25558E-02        -0.95823E-15    0.28663E-02
 12    6           0.10511E-03    0.00000E+00         0.11083E-03   -0.11622E-14
 12    7           0.00000E+00    0.36331E-02         0.70054E-16    0.41665E-02
 12    8           0.18016E+00    0.00000E+00         0.28648E+00    0.13155E-14
 12    9           0.00000E+00   -0.70695E-03         0.17593E-14   -0.10927E-02
 12   10           0.98068E-04    0.00000E+00         0.10338E-03    0.90071E-15
 12   11           0.00000E+00    0.94272E-03         0.17179E-15    0.92417E-03
 12   12          -0.12743E+00    0.00000E+00        -0.16138E+00   -0.49394E-14

          multipole moments for atom type=    3

  l   m                   original                      plane wave
  0    0          -0.33225E+00    0.00000E+00         0.66998E+00   -0.79651E-19
  1   -1          -0.56208E-03    0.36647E-04        -0.40765E-03    0.35803E-04
  1    0          -0.71260E-03    0.00000E+00        -0.52225E-03   -0.16697E-15
  1    1           0.56208E-03    0.36647E-04         0.40765E-03    0.35803E-04
  2   -2           0.37695E-05   -0.58947E-05         0.31390E-05   -0.54953E-05
  2   -1           0.22449E-05    0.90250E-03         0.16805E-05    0.10625E-02
  2    0          -0.64246E-05    0.00000E+00        -0.62221E-05    0.27109E-17
  2    1          -0.22449E-05    0.90250E-03        -0.16805E-05    0.10625E-02
  2    2           0.37695E-05    0.58947E-05         0.31390E-05    0.54953E-05
  3   -3          -0.11282E-02    0.51135E-03        -0.11135E-02    0.50616E-03
  3   -2          -0.17697E-02    0.79575E-03        -0.17323E-02    0.78568E-03
  3   -1          -0.10955E-02    0.41038E-03        -0.10644E-02    0.40704E-03
  3    0           0.13359E-02    0.00000E+00         0.13124E-02   -0.21025E-14
  3    1           0.10955E-02    0.41038E-03         0.10644E-02    0.40704E-03
  3    2          -0.17697E-02   -0.79575E-03        -0.17323E-02   -0.78568E-03
  3    3           0.11282E-02    0.51135E-03         0.11135E-02    0.50616E-03
  4   -4          -0.17624E+00   -0.11643E-04        -0.17579E+00   -0.11497E-04
  4   -3          -0.36397E-05   -0.19009E-02        -0.34703E-05   -0.18816E-02
  4   -2          -0.62118E-05   -0.82635E-05        -0.61952E-05   -0.81974E-05
  4   -1          -0.15423E-04    0.71752E-03        -0.15294E-04    0.71018E-03
  4    0          -0.29491E+00    0.00000E+00        -0.29415E+00    0.37958E-17
  4    1           0.15423E-04    0.71752E-03         0.15294E-04    0.71018E-03
  4    2          -0.62118E-05    0.82635E-05        -0.61952E-05    0.81974E-05
  4    3           0.36397E-05   -0.19009E-02         0.34703E-05   -0.18816E-02
  4    4          -0.17624E+00    0.11643E-04        -0.17579E+00    0.11497E-04
  5   -5          -0.64999E-04    0.26350E-03        -0.73624E-04    0.26529E-03
  5   -4          -0.52237E-03    0.13788E-02        -0.53895E-03    0.13762E-02
  5   -3          -0.76400E-03    0.13591E-02        -0.78696E-03    0.13590E-02
  5   -2           0.25306E-03    0.73690E-03         0.23883E-03    0.73534E-03
  5   -1           0.13738E-02   -0.34652E-03         0.13775E-02   -0.34466E-03
  5    0           0.43361E-03    0.00000E+00         0.43833E-03   -0.59667E-15
  5    1          -0.13738E-02   -0.34652E-03        -0.13775E-02   -0.34466E-03
  5    2           0.25306E-03   -0.73690E-03         0.23883E-03   -0.73534E-03
  5    3           0.76400E-03    0.13591E-02         0.78696E-03    0.13590E-02
  5    4          -0.52237E-03   -0.13788E-02        -0.53895E-03   -0.13762E-02
  5    5           0.64999E-04    0.26350E-03         0.73624E-04    0.26529E-03
  6   -6          -0.45682E-05   -0.17983E-05        -0.48238E-05   -0.19550E-05
  6   -5          -0.55056E-05   -0.83317E-03        -0.58302E-05   -0.83176E-03
  6   -4           0.35139E+00   -0.96200E-05         0.35518E+00   -0.99801E-05
  6   -3          -0.98200E-05    0.62555E-03        -0.10782E-04    0.63148E-03
  6   -2          -0.85692E-05    0.73504E-05        -0.89077E-05    0.73423E-05
  6   -1           0.27124E-05   -0.12148E-03         0.35564E-05   -0.10989E-03
  6    0          -0.18782E+00    0.00000E+00        -0.18984E+00   -0.86836E-17
  6    1          -0.27124E-05   -0.12148E-03        -0.35564E-05   -0.10989E-03
  6    2          -0.85692E-05   -0.73504E-05        -0.89077E-05   -0.73423E-05
  6    3           0.98200E-05    0.62555E-03         0.10782E-04    0.63148E-03
  6    4           0.35139E+00    0.96200E-05         0.35518E+00    0.99801E-05
  6    5           0.55056E-05   -0.83317E-03         0.58302E-05   -0.83176E-03
  6    6          -0.45682E-05    0.17983E-05        -0.48238E-05    0.19550E-05
  7   -7           0.59358E-03   -0.11195E-03         0.59443E-03   -0.10376E-03
  7   -6           0.33855E-03    0.13537E-03         0.34134E-03    0.14319E-03
  7   -5          -0.25935E-03    0.47373E-03        -0.25032E-03    0.48635E-03
  7   -4          -0.50292E-03    0.54088E-03        -0.48148E-03    0.55264E-03
  7   -3           0.41021E-03    0.98389E-04         0.42359E-03    0.10604E-03
  7   -2           0.88256E-03   -0.33432E-03         0.88012E-03   -0.33534E-03
  7   -1           0.11993E-03   -0.26742E-03         0.94716E-04   -0.26463E-03
  7    0          -0.85392E-03    0.00000E+00        -0.85480E-03    0.30863E-15
  7    1          -0.11993E-03   -0.26742E-03        -0.94716E-04   -0.26463E-03
  7    2           0.88256E-03    0.33432E-03         0.88012E-03    0.33534E-03
  7    3          -0.41021E-03    0.98389E-04        -0.42359E-03    0.10604E-03
  7    4          -0.50292E-03   -0.54088E-03        -0.48148E-03   -0.55264E-03
  7    5           0.25935E-03    0.47373E-03         0.25032E-03    0.48635E-03
  7    6           0.33855E-03   -0.13537E-03         0.34134E-03   -0.14319E-03
  7    7          -0.59358E-03   -0.11195E-03        -0.59443E-03   -0.10376E-03
  8   -8           0.10586E+00    0.54308E-05         0.10629E+00    0.53825E-05
  8   -7          -0.20891E-05    0.15507E-03        -0.20919E-05    0.16418E-03
  8   -6           0.24206E-05   -0.91475E-05         0.25714E-05   -0.85027E-05
  8   -5           0.18078E-05    0.12057E-02         0.21442E-05    0.12125E-02
  8   -4           0.69478E-01    0.19255E-05         0.69759E-01    0.24430E-05
  8   -3          -0.53974E-05    0.57099E-03        -0.49231E-05    0.58037E-03
  8   -2           0.39832E-06    0.40510E-05         0.21418E-07    0.36416E-05
  8   -1           0.81543E-05   -0.62347E-03         0.74250E-05   -0.63089E-03
  8    0           0.18477E+00    0.00000E+00         0.18552E+00   -0.87957E-17
  8    1          -0.81543E-05   -0.62347E-03        -0.74250E-05   -0.63089E-03
  8    2           0.39832E-06   -0.40510E-05         0.21418E-07   -0.36416E-05
  8    3           0.53974E-05    0.57099E-03         0.49231E-05    0.58037E-03
  8    4           0.69478E-01   -0.19255E-05         0.69759E-01   -0.24430E-05
  8    5          -0.18078E-05    0.12057E-02        -0.21442E-05    0.12125E-02
  8    6           0.24206E-05    0.91475E-05         0.25714E-05    0.85027E-05
  8    7           0.20891E-05    0.15507E-03         0.20919E-05    0.16418E-03
  8    8           0.10586E+00   -0.54308E-05         0.10629E+00   -0.53825E-05
  9   -9           0.50636E-04   -0.21478E-03         0.58286E-04   -0.21693E-03
  9   -8           0.30384E-03   -0.31976E-03         0.30795E-03   -0.31583E-03
  9   -7          -0.41208E-03    0.24253E-04        -0.41876E-03    0.82076E-05
  9   -6          -0.12789E-02    0.48240E-03        -0.12878E-02    0.46276E-03
  9   -5          -0.92530E-03    0.10438E-03        -0.94323E-03    0.84998E-04
  9   -4           0.57043E-03   -0.20660E-03         0.55690E-03   -0.20432E-03
  9   -3           0.83604E-03   -0.24674E-03         0.84008E-03   -0.23822E-03
  9   -2           0.18337E-03   -0.47125E-03         0.19764E-03   -0.45888E-03
  9   -1          -0.35039E-03   -0.12997E-03        -0.34472E-03   -0.13136E-03
  9    0          -0.79188E-03    0.00000E+00        -0.80003E-03   -0.33298E-14
  9    1           0.35039E-03   -0.12997E-03         0.34472E-03   -0.13136E-03
  9    2           0.18337E-03    0.47125E-03         0.19764E-03    0.45888E-03
  9    3          -0.83604E-03   -0.24674E-03        -0.84008E-03   -0.23822E-03
  9    4           0.57043E-03    0.20660E-03         0.55690E-03    0.20432E-03
  9    5           0.92530E-03    0.10438E-03         0.94323E-03    0.84998E-04
  9    6          -0.12789E-02   -0.48240E-03        -0.12878E-02   -0.46276E-03
  9    7           0.41208E-03    0.24253E-04         0.41876E-03    0.82076E-05
  9    8           0.30384E-03    0.31976E-03         0.30795E-03    0.31583E-03
  9    9          -0.50636E-04   -0.21478E-03        -0.58286E-04   -0.21693E-03
 10  -10           0.35595E-05   -0.31160E-05         0.36053E-05   -0.35339E-05
 10   -9          -0.13593E-05    0.38599E-03        -0.81213E-06    0.35825E-03
 10   -8          -0.12434E+00   -0.20207E-04        -0.12491E+00   -0.21344E-04
 10   -7          -0.40644E-05   -0.19598E-03        -0.75330E-06   -0.29701E-03
 10   -6          -0.29654E-05   -0.34226E-04         0.27835E-06   -0.36299E-04
 10   -5          -0.22475E-04    0.11434E-03        -0.21564E-04    0.14269E-03
 10   -4          -0.10449E+00    0.12023E-04        -0.10497E+00    0.12264E-04
 10   -3           0.60784E-05   -0.46499E-03         0.32696E-05   -0.37200E-03
 10   -2           0.23285E-04    0.62675E-06         0.23935E-04    0.71700E-06
 10   -1           0.16563E-04   -0.21456E-03         0.19315E-04   -0.20229E-03
 10    0           0.10365E+00    0.00000E+00         0.10413E+00    0.47964E-16
 10    1          -0.16563E-04   -0.21456E-03        -0.19315E-04   -0.20229E-03
 10    2           0.23285E-04   -0.62675E-06         0.23935E-04   -0.71700E-06
 10    3          -0.60784E-05   -0.46499E-03        -0.32696E-05   -0.37200E-03
 10    4          -0.10449E+00   -0.12023E-04        -0.10497E+00   -0.12264E-04
 10    5           0.22475E-04    0.11434E-03         0.21564E-04    0.14269E-03
 10    6          -0.29654E-05    0.34226E-04         0.27835E-06    0.36299E-04
 10    7           0.40644E-05   -0.19598E-03         0.75330E-06   -0.29701E-03
 10    8          -0.12434E+00    0.20207E-04        -0.12491E+00    0.21344E-04
 10    9           0.13593E-05    0.38599E-03         0.81213E-06    0.35825E-03
 10   10           0.35595E-05    0.31160E-05         0.36053E-05    0.35339E-05
 11  -11          -0.45763E-03    0.38245E-03        -0.46066E-03    0.38655E-03
 11  -10          -0.41779E-03    0.21244E-03        -0.44667E-03    0.22554E-03
 11   -9          -0.16430E-03    0.10169E-03        -0.26094E-03    0.15899E-03
 11   -8          -0.92403E-03    0.14897E-02        -0.11179E-02    0.15773E-02
 11   -7          -0.16780E-02    0.14676E-02        -0.19185E-02    0.15916E-02
 11   -6          -0.71681E-03    0.10609E-02        -0.85345E-03    0.11293E-02
 11   -5           0.84713E-03   -0.26969E-03         0.90650E-03   -0.26626E-03
 11   -4           0.12296E-02   -0.66201E-03         0.14032E-02   -0.70504E-03
 11   -3           0.11531E-03   -0.39830E-03         0.20275E-03   -0.42858E-03
 11   -2          -0.14796E-02    0.73856E-04        -0.16036E-02    0.78981E-04
 11   -1          -0.14261E-02    0.69033E-03        -0.15456E-02    0.70086E-03
 11    0           0.14341E-02    0.00000E+00         0.15350E-02   -0.60087E-14
 11    1           0.14261E-02    0.69033E-03         0.15456E-02    0.70086E-03
 11    2          -0.14796E-02   -0.73856E-04        -0.16036E-02   -0.78981E-04
 11    3          -0.11531E-03   -0.39830E-03        -0.20275E-03   -0.42858E-03
 11    4           0.12296E-02    0.66201E-03         0.14032E-02    0.70504E-03
 11    5          -0.84713E-03   -0.26969E-03        -0.90650E-03   -0.26626E-03
 11    6          -0.71681E-03   -0.10609E-02        -0.85345E-03   -0.11293E-02
 11    7           0.16780E-02    0.14676E-02         0.19185E-02    0.15916E-02
 11    8          -0.92403E-03   -0.14897E-02        -0.11179E-02   -0.15773E-02
 11    9           0.16430E-03    0.10169E-03         0.26094E-03    0.15899E-03
 11   10          -0.41779E-03   -0.21244E-03        -0.44667E-03   -0.22554E-03
 11   11           0.45763E-03    0.38245E-03         0.46066E-03    0.38655E-03
 12  -12          -0.12742E+00   -0.10372E-04        -0.16137E+00   -0.10902E-04
 12  -11          -0.18284E-04    0.90112E-03        -0.19310E-04    0.87893E-03
 12  -10          -0.41364E-04   -0.38771E-05        -0.45520E-04   -0.86934E-05
 12   -9          -0.78983E-04   -0.53085E-03        -0.87705E-04   -0.91168E-03
 12   -8           0.18033E+00   -0.74975E-05         0.28665E+00   -0.16079E-04
 12   -7          -0.10406E-03    0.33772E-02        -0.11876E-03    0.38875E-02
 12   -6          -0.41326E-04    0.31473E-04        -0.49465E-04    0.35233E-04
 12   -5           0.43202E-04    0.24471E-02         0.45428E-04    0.27533E-02
 12   -4          -0.19944E+00   -0.38764E-05        -0.28060E+00   -0.25208E-05
 12   -3           0.15170E-04    0.95738E-03         0.21859E-04    0.87252E-03
 12   -2          -0.62439E-04   -0.13197E-04        -0.67463E-04   -0.15262E-04
 12   -1          -0.52024E-04   -0.20259E-02        -0.61070E-04   -0.21340E-02
 12    0          -0.13169E+00    0.00000E+00        -0.14487E+00   -0.70451E-16
 12    1           0.52024E-04   -0.20259E-02         0.61070E-04   -0.21340E-02
 12    2          -0.62439E-04    0.13197E-04        -0.67463E-04    0.15262E-04
 12    3          -0.15170E-04    0.95738E-03        -0.21859E-04    0.87252E-03
 12    4          -0.19944E+00    0.38764E-05        -0.28060E+00    0.25208E-05
 12    5          -0.43202E-04    0.24471E-02        -0.45428E-04    0.27533E-02
 12    6          -0.41326E-04   -0.31473E-04        -0.49465E-04   -0.35233E-04
 12    7           0.10406E-03    0.33772E-02         0.11876E-03    0.38875E-02
 12    8           0.18033E+00    0.74975E-05         0.28665E+00    0.16079E-04
 12    9           0.78983E-04   -0.53085E-03         0.87705E-04   -0.91168E-03
 12   10          -0.41364E-04    0.38771E-05        -0.45520E-04    0.86934E-05
 12   11           0.18284E-04    0.90112E-03         0.19310E-04    0.87893E-03
 12   12          -0.12742E+00    0.10372E-04        -0.16137E+00    0.10902E-04

          multipole moments for atom type=    4

  l   m                   original                      plane wave
  0    0          -0.33226E+00    0.00000E+00         0.66998E+00    0.12450E-17
  1   -1           0.00000E+00    0.85934E-04         0.43486E-15    0.67714E-04
  1    0           0.12153E-03    0.00000E+00         0.95762E-04   -0.15571E-15
  1    1           0.00000E+00    0.85934E-04         0.33685E-15    0.67714E-04
  2   -2           0.41136E-05    0.00000E+00         0.39843E-05    0.96586E-18
  2   -1           0.00000E+00    0.91368E-03         0.66848E-17    0.10728E-02
  2    0          -0.33588E-05    0.00000E+00        -0.32531E-05    0.55947E-17
  2    1           0.00000E+00    0.91368E-03         0.10470E-17    0.10728E-02
  2    2           0.41136E-05    0.00000E+00         0.39843E-05    0.96586E-18
  3   -3           0.00000E+00   -0.79742E-03         0.25854E-16   -0.79213E-03
  3   -2           0.14613E-03    0.00000E+00         0.14248E-03   -0.15065E-15
  3   -1           0.00000E+00   -0.80252E-03        -0.37520E-15   -0.79381E-03
  3    0           0.15865E-02    0.00000E+00         0.15731E-02   -0.98058E-16
  3    1           0.00000E+00   -0.80252E-03        -0.36132E-15   -0.79381E-03
  3    2           0.14613E-03    0.00000E+00         0.14248E-03   -0.16453E-15
  3    3           0.00000E+00   -0.79742E-03        -0.95143E-16   -0.79213E-03
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.28852E-17
  4   -3           0.00000E+00   -0.18920E-02        -0.14729E-16   -0.18727E-02
  4   -2           0.12262E-04    0.00000E+00         0.12181E-04   -0.28773E-17
  4   -1           0.00000E+00    0.71510E-03        -0.51339E-16    0.70782E-03
  4    0          -0.29490E+00    0.00000E+00        -0.29413E+00    0.41502E-17
  4    1           0.00000E+00    0.71510E-03         0.51497E-16    0.70782E-03
  4    2           0.12262E-04    0.00000E+00         0.12181E-04   -0.55878E-17
  4    3           0.00000E+00   -0.18920E-02         0.12485E-16   -0.18727E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00   -0.32948E-17
  5   -5           0.00000E+00    0.35594E-03         0.25291E-15    0.35356E-03
  5   -4          -0.64904E-03    0.00000E+00        -0.64805E-03    0.25299E-15
  5   -3           0.00000E+00   -0.30096E-03         0.69274E-16   -0.30438E-03
  5   -2          -0.14430E-02    0.00000E+00        -0.14438E-02   -0.88150E-15
  5   -1           0.00000E+00   -0.16738E-02         0.29323E-15   -0.16760E-02
  5    0          -0.10154E-02    0.00000E+00        -0.10218E-02   -0.54814E-15
  5    1           0.00000E+00   -0.16738E-02         0.37650E-15   -0.16760E-02
  5    2          -0.14430E-02    0.00000E+00        -0.14438E-02   -0.93007E-15
  5    3           0.00000E+00   -0.30096E-03         0.25662E-15   -0.30438E-03
  5    4          -0.64904E-03    0.00000E+00        -0.64805E-03    0.28682E-15
  5    5           0.00000E+00    0.35594E-03         0.23730E-15    0.35356E-03
  6   -6          -0.29128E-05    0.00000E+00        -0.27408E-05    0.24223E-15
  6   -5           0.00000E+00   -0.82522E-03        -0.18523E-16   -0.82372E-03
  6   -4           0.35139E+00    0.00000E+00         0.35518E+00   -0.63725E-16
  6   -3           0.00000E+00    0.61462E-03         0.20993E-15    0.62049E-03
  6   -2          -0.19638E-05    0.00000E+00        -0.18478E-05    0.33446E-16
  6   -1           0.00000E+00   -0.14555E-03         0.40021E-16   -0.13424E-03
  6    0          -0.18782E+00    0.00000E+00        -0.18985E+00    0.69323E-17
  6    1           0.00000E+00   -0.14555E-03        -0.16357E-16   -0.13424E-03
  6    2          -0.19638E-05    0.00000E+00        -0.18478E-05   -0.30522E-16
  6    3           0.00000E+00    0.61462E-03        -0.20206E-15    0.62049E-03
  6    4           0.35139E+00    0.00000E+00         0.35518E+00    0.36943E-16
  6    5           0.00000E+00   -0.82522E-03         0.21376E-16   -0.82372E-03
  6    6          -0.29128E-05    0.00000E+00        -0.27408E-05   -0.23721E-15
  7   -7           0.00000E+00    0.50110E-03         0.26712E-14    0.49719E-03
  7   -6          -0.27435E-04    0.00000E+00        -0.27636E-04   -0.30992E-15
  7   -5           0.00000E+00    0.41054E-03        -0.55726E-15    0.41977E-03
  7   -4          -0.29343E-03    0.00000E+00        -0.29101E-03    0.10796E-14
  7   -3           0.00000E+00    0.71214E-03         0.23003E-14    0.72456E-03
  7   -2          -0.55290E-03    0.00000E+00        -0.56923E-03   -0.71747E-15
  7   -1           0.00000E+00    0.10001E-02         0.28480E-15    0.10135E-02
  7    0          -0.17518E-02    0.00000E+00        -0.17698E-02   -0.11801E-14
  7    1           0.00000E+00    0.10001E-02         0.21887E-15    0.10135E-02
  7    2          -0.55290E-03    0.00000E+00        -0.56923E-03   -0.66196E-15
  7    3           0.00000E+00    0.71214E-03         0.23558E-14    0.72456E-03
  7    4          -0.29343E-03    0.00000E+00        -0.29101E-03    0.99630E-15
  7    5           0.00000E+00    0.41054E-03        -0.77930E-15    0.41977E-03
  7    6          -0.27435E-04    0.00000E+00        -0.27636E-04   -0.25441E-15
  7    7           0.00000E+00    0.50110E-03         0.27683E-14    0.49719E-03
  8   -8           0.10586E+00    0.00000E+00         0.10629E+00   -0.12247E-14
  8   -7           0.00000E+00    0.15662E-03         0.41259E-16    0.16523E-03
  8   -6           0.28168E-06    0.00000E+00         0.65056E-07   -0.68700E-16
  8   -5           0.00000E+00    0.12196E-02        -0.86478E-16    0.12253E-02
  8   -4           0.69473E-01    0.00000E+00         0.69753E-01    0.31547E-15
  8   -3           0.00000E+00    0.56940E-03         0.17106E-15    0.57873E-03
  8   -2          -0.16762E-04    0.00000E+00        -0.16497E-04   -0.14385E-15
  8   -1           0.00000E+00   -0.62754E-03         0.26220E-15   -0.63488E-03
  8    0           0.18475E+00    0.00000E+00         0.18549E+00   -0.41147E-16
  8    1           0.00000E+00   -0.62754E-03        -0.29074E-15   -0.63488E-03
  8    2          -0.16762E-04    0.00000E+00        -0.16497E-04    0.18835E-15
  8    3           0.00000E+00    0.56940E-03        -0.13729E-15    0.57873E-03
  8    4           0.69473E-01    0.00000E+00         0.69753E-01   -0.30752E-15
  8    5           0.00000E+00    0.12196E-02         0.14251E-15    0.12253E-02
  8    6           0.28168E-06    0.00000E+00         0.65056E-07    0.20639E-16
  8    7           0.00000E+00    0.15662E-03        -0.23388E-16    0.16523E-03
  8    8           0.10586E+00    0.00000E+00         0.10629E+00    0.11696E-14
  9   -9           0.00000E+00   -0.19200E-03         0.34531E-14   -0.19976E-03
  9   -8           0.35198E-03    0.00000E+00         0.36122E-03    0.43193E-14
  9   -7           0.00000E+00   -0.37990E-03         0.35237E-14   -0.37447E-03
  9   -6           0.34994E-03    0.00000E+00         0.34122E-03    0.24508E-14
  9   -5           0.00000E+00   -0.14361E-03        -0.43180E-14   -0.12936E-03
  9   -4           0.75237E-03    0.00000E+00         0.73011E-03    0.82732E-15
  9   -3           0.00000E+00    0.34524E-04         0.24266E-14    0.21809E-04
  9   -2           0.65821E-03    0.00000E+00         0.65265E-03    0.38135E-14
  9   -1           0.00000E+00    0.10221E-02        -0.31579E-14    0.10050E-02
  9    0           0.64662E-04    0.00000E+00         0.53733E-04   -0.84083E-14
  9    1           0.00000E+00    0.10221E-02        -0.33800E-14    0.10050E-02
  9    2           0.65821E-03    0.00000E+00         0.65265E-03    0.38412E-14
  9    3           0.00000E+00    0.34524E-04         0.28152E-14    0.21809E-04
  9    4           0.75237E-03    0.00000E+00         0.73011E-03    0.77182E-15
  9    5           0.00000E+00   -0.14361E-03        -0.42625E-14   -0.12936E-03
  9    6           0.34994E-03    0.00000E+00         0.34122E-03    0.23953E-14
  9    7           0.00000E+00   -0.37990E-03         0.35792E-14   -0.37447E-03
  9    8           0.35198E-03    0.00000E+00         0.36122E-03    0.43193E-14
  9    9           0.00000E+00   -0.19200E-03         0.35086E-14   -0.19976E-03
 10  -10           0.27660E-05    0.00000E+00         0.28192E-05   -0.26547E-15
 10   -9           0.00000E+00    0.39317E-03         0.11113E-15    0.36615E-03
 10   -8          -0.12434E+00    0.00000E+00        -0.12491E+00    0.11479E-14
 10   -7           0.00000E+00   -0.16212E-03         0.80522E-16   -0.26116E-03
 10   -6           0.15679E-04    0.00000E+00         0.15853E-04   -0.53131E-15
 10   -5           0.00000E+00    0.13048E-03         0.55148E-15    0.16022E-03
 10   -4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.49528E-15
 10   -3           0.00000E+00   -0.46749E-03        -0.47467E-15   -0.37553E-03
 10   -2          -0.10876E-05    0.00000E+00        -0.10835E-05   -0.49457E-15
 10   -1           0.00000E+00   -0.18478E-03        -0.21377E-15   -0.17249E-03
 10    0           0.10366E+00    0.00000E+00         0.10414E+00    0.11024E-15
 10    1           0.00000E+00   -0.18478E-03         0.39424E-15   -0.17249E-03
 10    2          -0.10876E-05    0.00000E+00        -0.10835E-05    0.54236E-15
 10    3           0.00000E+00   -0.46749E-03         0.41698E-15   -0.37553E-03
 10    4          -0.10446E+00    0.00000E+00        -0.10494E+00    0.26367E-15
 10    5           0.00000E+00    0.13048E-03        -0.63952E-15    0.16022E-03
 10    6           0.15679E-04    0.00000E+00         0.15853E-04    0.37985E-15
 10    7           0.00000E+00   -0.16212E-03         0.39208E-16   -0.26116E-03
 10    8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.11849E-14
 10    9           0.00000E+00    0.39317E-03        -0.31232E-16    0.36615E-03
 10   10           0.27660E-05    0.00000E+00         0.28192E-05    0.21580E-15
 11  -11           0.00000E+00   -0.39128E-03        -0.52490E-14   -0.39061E-03
 11  -10           0.60695E-04    0.00000E+00         0.80437E-04   -0.25499E-14
 11   -9           0.00000E+00   -0.11909E-03         0.31837E-14   -0.84258E-04
 11   -8          -0.59183E-03    0.00000E+00        -0.63480E-03   -0.11169E-14
 11   -7           0.00000E+00   -0.75079E-03        -0.21158E-14   -0.77336E-03
 11   -6          -0.10861E-02    0.00000E+00        -0.11698E-02    0.76027E-14
 11   -5           0.00000E+00   -0.17198E-02        -0.22687E-14   -0.18445E-02
 11   -4          -0.13967E-03    0.00000E+00        -0.11500E-03   -0.81033E-14
 11   -3           0.00000E+00   -0.11465E-02         0.76179E-15   -0.12240E-02
 11   -2           0.93243E-03    0.00000E+00         0.10272E-02    0.18569E-14
 11   -1           0.00000E+00   -0.22316E-03        -0.29346E-14   -0.25651E-03
 11    0           0.22937E-02    0.00000E+00         0.23989E-02   -0.65448E-14
 11    1           0.00000E+00   -0.22316E-03        -0.24073E-14   -0.25651E-03
 11    2           0.93243E-03    0.00000E+00         0.10272E-02    0.17736E-14
 11    3           0.00000E+00   -0.11465E-02        -0.12656E-15   -0.12240E-02
 11    4          -0.13967E-03    0.00000E+00        -0.11500E-03   -0.87694E-14
 11    5           0.00000E+00   -0.17198E-02        -0.24908E-14   -0.18445E-02
 11    6          -0.10861E-02    0.00000E+00        -0.11698E-02    0.69365E-14
 11    7           0.00000E+00   -0.75079E-03        -0.83869E-15   -0.77336E-03
 11    8          -0.59183E-03    0.00000E+00        -0.63480E-03   -0.45077E-15
 11    9           0.00000E+00   -0.11909E-03         0.32945E-14   -0.84258E-04
 11   10           0.60695E-04    0.00000E+00         0.80437E-04   -0.27720E-14
 11   11           0.00000E+00   -0.39128E-03        -0.56932E-14   -0.39061E-03
 12  -12          -0.12741E+00    0.00000E+00        -0.16136E+00    0.44994E-14
 12  -11           0.00000E+00    0.90438E-03        -0.54058E-15    0.88487E-03
 12  -10           0.80320E-05    0.00000E+00         0.74219E-05   -0.12488E-14
 12   -9           0.00000E+00   -0.52725E-03        -0.10939E-14   -0.89840E-03
 12   -8           0.18041E+00    0.00000E+00         0.28675E+00   -0.27560E-15
 12   -7           0.00000E+00    0.33319E-02        -0.16250E-14    0.38377E-02
 12   -6           0.18810E-04    0.00000E+00         0.21653E-04    0.11155E-14
 12   -5           0.00000E+00    0.23944E-02        -0.10020E-15    0.26868E-02
 12   -4          -0.19947E+00    0.00000E+00        -0.28064E+00   -0.64613E-15
 12   -3           0.00000E+00    0.96924E-03         0.85210E-15    0.88694E-03
 12   -2           0.54000E-04    0.00000E+00         0.66685E-04    0.14222E-14
 12   -1           0.00000E+00   -0.20156E-02         0.89694E-15   -0.21203E-02
 12    0          -0.13166E+00    0.00000E+00        -0.14484E+00    0.19436E-15
 12    1           0.00000E+00   -0.20156E-02         0.87403E-16   -0.21203E-02
 12    2           0.54000E-04    0.00000E+00         0.66685E-04   -0.93185E-15
 12    3           0.00000E+00    0.96924E-03        -0.13349E-14    0.88694E-03
 12    4          -0.19947E+00    0.00000E+00        -0.28064E+00    0.85976E-16
 12    5           0.00000E+00    0.23944E-02        -0.12522E-14    0.26868E-02
 12    6           0.18810E-04    0.00000E+00         0.21653E-04   -0.97615E-15
 12    7           0.00000E+00    0.33319E-02         0.76288E-15    0.38377E-02
 12    8           0.18041E+00    0.00000E+00         0.28675E+00    0.10506E-14
 12    9           0.00000E+00   -0.52725E-03         0.32185E-15   -0.89840E-03
 12   10           0.80320E-05    0.00000E+00         0.74219E-05    0.12630E-14
 12   11           0.00000E+00    0.90438E-03         0.47336E-15    0.88487E-03
 12   12          -0.12741E+00    0.00000E+00        -0.16136E+00   -0.46711E-14

          multipole moments for atom type=    5

  l   m                   original                      plane wave
  0    0          -0.33226E+00    0.00000E+00         0.66998E+00   -0.40169E-18
  1   -1           0.00000E+00   -0.25616E-04        -0.15836E-15   -0.25069E-04
  1    0          -0.36226E-04    0.00000E+00        -0.35453E-04   -0.83926E-15
  1    1           0.00000E+00   -0.25616E-04        -0.24943E-15   -0.25069E-04
  2   -2           0.21641E-05    0.00000E+00         0.20102E-05    0.20092E-18
  2   -1           0.00000E+00    0.90859E-03         0.46425E-17    0.10683E-02
  2    0          -0.17670E-05    0.00000E+00        -0.16413E-05   -0.21638E-17
  2    1           0.00000E+00    0.90859E-03        -0.12797E-18    0.10683E-02
  2    2           0.21641E-05    0.00000E+00         0.20102E-05    0.12851E-17
  3   -3           0.00000E+00   -0.17568E-03        -0.21238E-14   -0.17144E-03
  3   -2           0.79593E-04    0.00000E+00         0.79537E-04    0.54130E-15
  3   -1           0.00000E+00   -0.23676E-03        -0.72495E-15   -0.23340E-03
  3    0           0.40145E-03    0.00000E+00         0.39381E-03   -0.38677E-15
  3    1           0.00000E+00   -0.23676E-03        -0.69025E-15   -0.23340E-03
  3    2           0.79593E-04    0.00000E+00         0.79537E-04    0.51354E-15
  3    3           0.00000E+00   -0.17568E-03        -0.23016E-14   -0.17144E-03
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.55907E-17
  4   -3           0.00000E+00   -0.18869E-02        -0.20221E-16   -0.18676E-02
  4   -2           0.39161E-05    0.00000E+00         0.37820E-05   -0.27067E-17
  4   -1           0.00000E+00    0.71317E-03        -0.49513E-16    0.70588E-03
  4    0          -0.29490E+00    0.00000E+00        -0.29414E+00    0.69032E-17
  4    1           0.00000E+00    0.71317E-03         0.45788E-16    0.70588E-03
  4    2           0.39161E-05    0.00000E+00         0.37820E-05   -0.26931E-17
  4    3           0.00000E+00   -0.18869E-02         0.11438E-16   -0.18676E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.61215E-19
  5   -5           0.00000E+00   -0.38689E-03        -0.49111E-16   -0.38265E-03
  5   -4          -0.19696E-03    0.00000E+00        -0.19481E-03    0.64040E-15
  5   -3           0.00000E+00   -0.10869E-03         0.11342E-15   -0.10765E-03
  5   -2          -0.73744E-05    0.00000E+00        -0.74811E-05   -0.81963E-15
  5   -1           0.00000E+00   -0.36130E-03         0.61267E-15   -0.35756E-03
  5    0          -0.71160E-03    0.00000E+00        -0.70406E-03    0.35830E-15
  5    1           0.00000E+00   -0.36130E-03         0.71675E-15   -0.35756E-03
  5    2          -0.73744E-05    0.00000E+00        -0.74811E-05   -0.88208E-15
  5    3           0.00000E+00   -0.10869E-03         0.36322E-15   -0.10765E-03
  5    4          -0.19696E-03    0.00000E+00        -0.19481E-03    0.67770E-15
  5    5           0.00000E+00   -0.38689E-03        -0.22734E-17   -0.38265E-03
  6   -6          -0.18709E-05    0.00000E+00        -0.18687E-05    0.23164E-15
  6   -5           0.00000E+00   -0.82558E-03        -0.12846E-16   -0.82394E-03
  6   -4           0.35140E+00    0.00000E+00         0.35519E+00   -0.42783E-16
  6   -3           0.00000E+00    0.62400E-03         0.17369E-15    0.63006E-03
  6   -2          -0.12613E-05    0.00000E+00        -0.12599E-05    0.40550E-16
  6   -1           0.00000E+00   -0.13121E-03         0.22684E-16   -0.11941E-03
  6    0          -0.18783E+00    0.00000E+00        -0.18985E+00    0.11675E-16
  6    1           0.00000E+00   -0.13121E-03        -0.30442E-16   -0.11941E-03
  6    2          -0.12613E-05    0.00000E+00        -0.12599E-05   -0.48449E-16
  6    3           0.00000E+00    0.62400E-03        -0.18063E-15    0.63006E-03
  6    4           0.35140E+00    0.00000E+00         0.35519E+00    0.23136E-16
  6    5           0.00000E+00   -0.82558E-03        -0.70314E-18   -0.82394E-03
  6    6          -0.18709E-05    0.00000E+00        -0.18687E-05   -0.24441E-15
  7   -7           0.00000E+00    0.34273E-03         0.11358E-14    0.33856E-03
  7   -6          -0.37891E-05    0.00000E+00        -0.41649E-05    0.60485E-15
  7   -5           0.00000E+00    0.11241E-04        -0.16529E-14    0.10618E-04
  7   -4          -0.26571E-03    0.00000E+00        -0.26355E-03    0.71857E-15
  7   -3           0.00000E+00    0.18038E-03        -0.74101E-15    0.17814E-03
  7   -2          -0.40571E-04    0.00000E+00        -0.40751E-04   -0.27571E-14
  7   -1           0.00000E+00    0.35469E-03        -0.21171E-15    0.35164E-03
  7    0          -0.63823E-03    0.00000E+00        -0.63085E-03    0.27806E-16
  7    1           0.00000E+00    0.35469E-03        -0.37131E-15    0.35164E-03
  7    2          -0.40571E-04    0.00000E+00        -0.40751E-04   -0.26461E-14
  7    3           0.00000E+00    0.18038E-03        -0.51896E-15    0.17814E-03
  7    4          -0.26571E-03    0.00000E+00        -0.26355E-03    0.78796E-15
  7    5           0.00000E+00    0.11241E-04        -0.17640E-14    0.10618E-04
  7    6          -0.37891E-05    0.00000E+00        -0.41649E-05    0.54933E-15
  7    7           0.00000E+00    0.34273E-03         0.12330E-14    0.33856E-03
  8   -8           0.10586E+00    0.00000E+00         0.10629E+00   -0.12519E-14
  8   -7           0.00000E+00    0.15460E-03         0.43194E-16    0.16332E-03
  8   -6          -0.97944E-06    0.00000E+00        -0.88981E-06   -0.31372E-16
  8   -5           0.00000E+00    0.12143E-02        -0.12043E-15    0.12201E-02
  8   -4           0.69479E-01    0.00000E+00         0.69760E-01    0.26186E-15
  8   -3           0.00000E+00    0.56579E-03         0.11917E-15    0.57525E-03
  8   -2          -0.39632E-05    0.00000E+00        -0.37055E-05   -0.20114E-15
  8   -1           0.00000E+00   -0.62406E-03         0.29393E-15   -0.63151E-03
  8    0           0.18476E+00    0.00000E+00         0.18551E+00   -0.67370E-16
  8    1           0.00000E+00   -0.62406E-03        -0.29306E-15   -0.63151E-03
  8    2          -0.39632E-05    0.00000E+00        -0.37055E-05    0.10547E-15
  8    3           0.00000E+00    0.56579E-03        -0.14168E-15    0.57525E-03
  8    4           0.69479E-01    0.00000E+00         0.69760E-01   -0.32925E-15
  8    5           0.00000E+00    0.12143E-02         0.13837E-15    0.12201E-02
  8    6          -0.97944E-06    0.00000E+00        -0.88981E-06    0.91547E-16
  8    7           0.00000E+00    0.15460E-03        -0.52865E-16    0.16332E-03
  8    8           0.10586E+00    0.00000E+00         0.10629E+00    0.11845E-14
  9   -9           0.00000E+00    0.41139E-03         0.56500E-14    0.40726E-03
  9   -8           0.85333E-04    0.00000E+00         0.89573E-04    0.36081E-14
  9   -7           0.00000E+00    0.27022E-04         0.21931E-14    0.20120E-04
  9   -6           0.62412E-04    0.00000E+00         0.62784E-04   -0.16921E-14
  9   -5           0.00000E+00    0.72472E-04        -0.22943E-14    0.69116E-04
  9   -4           0.31341E-03    0.00000E+00         0.31670E-03   -0.21330E-14
  9   -3           0.00000E+00    0.13798E-03         0.22995E-14    0.13120E-03
  9   -2          -0.11204E-04    0.00000E+00        -0.11930E-04    0.18154E-14
  9   -1           0.00000E+00    0.38880E-03        -0.99343E-15    0.38833E-03
  9    0           0.68689E-03    0.00000E+00         0.67327E-03   -0.21105E-14
  9    1           0.00000E+00    0.38880E-03        -0.99339E-15    0.38833E-03
  9    2          -0.11204E-04    0.00000E+00        -0.11930E-04    0.17599E-14
  9    3           0.00000E+00    0.13798E-03         0.24661E-14    0.13120E-03
  9    4           0.31341E-03    0.00000E+00         0.31670E-03   -0.20775E-14
  9    5           0.00000E+00    0.72472E-04        -0.22387E-14    0.69116E-04
  9    6           0.62412E-04    0.00000E+00         0.62784E-04   -0.16505E-14
  9    7           0.00000E+00    0.27022E-04         0.21376E-14    0.20120E-04
  9    8           0.85333E-04    0.00000E+00         0.89573E-04    0.34971E-14
  9    9           0.00000E+00    0.41139E-03         0.57610E-14    0.40726E-03
 10  -10           0.65193E-05    0.00000E+00         0.71648E-05   -0.17820E-15
 10   -9           0.00000E+00    0.39232E-03         0.70903E-16    0.36515E-03
 10   -8          -0.12434E+00    0.00000E+00        -0.12491E+00    0.11619E-14
 10   -7           0.00000E+00   -0.15220E-03         0.18164E-15   -0.25090E-03
 10   -6           0.97151E-05    0.00000E+00         0.10026E-04   -0.49481E-15
 10   -5           0.00000E+00    0.12567E-03         0.52112E-15    0.15534E-03
 10   -4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.39763E-15
 10   -3           0.00000E+00   -0.47428E-03        -0.60411E-15   -0.38214E-03
 10   -2           0.27786E-05    0.00000E+00         0.31813E-05   -0.55768E-15
 10   -1           0.00000E+00   -0.18789E-03        -0.42054E-15   -0.17531E-03
 10    0           0.10366E+00    0.00000E+00         0.10414E+00    0.37265E-16
 10    1           0.00000E+00   -0.18789E-03         0.25687E-15   -0.17531E-03
 10    2           0.27786E-05    0.00000E+00         0.31813E-05    0.50421E-15
 10    3           0.00000E+00   -0.47428E-03         0.29448E-15   -0.38214E-03
 10    4          -0.10446E+00    0.00000E+00        -0.10494E+00    0.37910E-15
 10    5           0.00000E+00    0.12567E-03        -0.68885E-15    0.15534E-03
 10    6           0.97151E-05    0.00000E+00         0.10026E-04    0.50298E-15
 10    7           0.00000E+00   -0.15220E-03        -0.65719E-17   -0.25090E-03
 10    8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.11353E-14
 10    9           0.00000E+00    0.39232E-03        -0.37512E-16    0.36515E-03
 10   10           0.65193E-05    0.00000E+00         0.71648E-05    0.13643E-15
 11  -11           0.00000E+00   -0.82569E-03        -0.59708E-14   -0.82657E-03
 11  -10           0.10574E-04    0.00000E+00         0.10002E-04   -0.45645E-14
 11   -9           0.00000E+00   -0.54212E-03         0.49936E-14   -0.53635E-03
 11   -8           0.13230E-03    0.00000E+00         0.13419E-03    0.14310E-14
 11   -7           0.00000E+00   -0.63021E-03        -0.51420E-15   -0.62723E-03
 11   -6          -0.22498E-04    0.00000E+00        -0.22956E-04    0.42130E-14
 11   -5           0.00000E+00   -0.48147E-03        -0.50925E-14   -0.47829E-03
 11   -4           0.12924E-04    0.00000E+00         0.19048E-04   -0.18460E-14
 11   -3           0.00000E+00   -0.45096E-03         0.40806E-14   -0.45056E-03
 11   -2           0.39887E-04    0.00000E+00         0.39261E-04   -0.25328E-14
 11   -1           0.00000E+00   -0.55347E-03        -0.27213E-14   -0.55510E-03
 11    0           0.20467E-02    0.00000E+00         0.20414E-02   -0.53316E-14
 11    1           0.00000E+00   -0.55347E-03        -0.29156E-14   -0.55510E-03
 11    2           0.39887E-04    0.00000E+00         0.39261E-04   -0.36429E-14
 11    3           0.00000E+00   -0.45096E-03         0.31921E-14   -0.45056E-03
 11    4           0.12924E-04    0.00000E+00         0.19048E-04   -0.22901E-14
 11    5           0.00000E+00   -0.48147E-03        -0.55364E-14   -0.47829E-03
 11    6          -0.22498E-04    0.00000E+00        -0.22956E-04    0.33250E-14
 11    7           0.00000E+00   -0.63021E-03         0.10961E-14   -0.62723E-03
 11    8           0.13230E-03    0.00000E+00         0.13419E-03    0.14311E-14
 11    9           0.00000E+00   -0.54212E-03         0.46606E-14   -0.53635E-03
 11   10           0.10574E-04    0.00000E+00         0.10002E-04   -0.54525E-14
 11   11           0.00000E+00   -0.82569E-03        -0.60820E-14   -0.82657E-03
 12  -12          -0.12739E+00    0.00000E+00        -0.16133E+00    0.43386E-14
 12  -11           0.00000E+00    0.89943E-03        -0.24293E-15    0.88049E-03
 12  -10           0.20231E-04    0.00000E+00         0.20573E-04   -0.12838E-14
 12   -9           0.00000E+00   -0.52177E-03        -0.96823E-15   -0.89331E-03
 12   -8           0.18046E+00    0.00000E+00         0.28680E+00   -0.36628E-15
 12   -7           0.00000E+00    0.33535E-02        -0.16676E-14    0.38695E-02
 12   -6           0.16892E-04    0.00000E+00         0.17017E-04    0.10050E-14
 12   -5           0.00000E+00    0.24250E-02        -0.21895E-15    0.27274E-02
 12   -4          -0.19951E+00    0.00000E+00        -0.28068E+00   -0.33196E-15
 12   -3           0.00000E+00    0.97226E-03         0.89117E-15    0.89200E-03
 12   -2           0.16218E-04    0.00000E+00         0.15862E-04    0.13615E-14
 12   -1           0.00000E+00   -0.20322E-02         0.85524E-15   -0.21434E-02
 12    0          -0.13164E+00    0.00000E+00        -0.14482E+00    0.16035E-15
 12    1           0.00000E+00   -0.20322E-02        -0.15121E-16   -0.21434E-02
 12    2           0.16218E-04    0.00000E+00         0.15862E-04   -0.92652E-15
 12    3           0.00000E+00    0.97226E-03        -0.13180E-14    0.89200E-03
 12    4          -0.19951E+00    0.00000E+00        -0.28068E+00    0.35677E-15
 12    5           0.00000E+00    0.24250E-02        -0.12130E-14    0.27274E-02
 12    6           0.16892E-04    0.00000E+00         0.17017E-04   -0.97553E-15
 12    7           0.00000E+00    0.33535E-02         0.72332E-15    0.38695E-02
 12    8           0.18046E+00    0.00000E+00         0.28680E+00    0.10319E-14
 12    9           0.00000E+00   -0.52177E-03         0.59261E-15   -0.89331E-03
 12   10           0.20231E-04    0.00000E+00         0.20573E-04    0.11336E-14
 12   11           0.00000E+00    0.89943E-03         0.36246E-15    0.88049E-03
 12   12          -0.12739E+00    0.00000E+00        -0.16133E+00   -0.48753E-14

          integral of pseudo charge density inside the slab=       -0.000000   0.000000

     coulomb potential in the interstitial region:

          density-coulomb potential integrals


          interstitial :                   2.7826213252E+00

          muffin tin spheres :            -2.7833005156E+03

          total density-coulomb potenti    -2780.5178943223

          density-effective potential integrals for spin  1


          interstitial :                  -4.2314470261E-01

          muffin tin spheres :            -2.9671110240E+03

          total density-effective poten   -2.9675341687E+03

          charge density-energy density integrals


          interstitial :                  -2.4596552181E+00

          muffin tin spheres :            -1.3914043329E+02

          total charge density-energy d   -1.4160008851E+02

 Updated energy parameters for spin:            1
  Atom    1 3s branch from -3.49 to  0.91 htr. ; e_l =  0.0792
  Atom    1 3p branch from -2.10 to  1.31 htr. ; e_l =  0.2425
  Atom    1 3d branch from -9.99 to  1.68 htr. ; e_l =  0.4257
  Atom    1 4f branch from -9.99 to  3.24 htr. ; e_l =  0.5954
  Atom    2 3s branch from -3.49 to  0.91 htr. ; e_l =  0.0792
  Atom    2 3p branch from -2.10 to  1.31 htr. ; e_l =  0.2425
  Atom    2 3d branch from -9.99 to  1.68 htr. ; e_l =  0.4257
  Atom    2 4f branch from -9.99 to  3.24 htr. ; e_l =  0.5954
  Atom    3 3s branch from -3.49 to  0.91 htr. ; e_l =  0.0792
  Atom    3 3p branch from -2.10 to  1.31 htr. ; e_l =  0.2425
  Atom    3 3d branch from -9.99 to  1.68 htr. ; e_l =  0.4257
  Atom    3 4f branch from -9.99 to  3.24 htr. ; e_l =  0.5954
  Atom    4 3s branch from -3.49 to  0.91 htr. ; e_l =  0.0792
  Atom    4 3p branch from -2.10 to  1.31 htr. ; e_l =  0.2425
  Atom    4 3d branch from -9.99 to  1.68 htr. ; e_l =  0.4257
  Atom    4 4f branch from -9.99 to  3.24 htr. ; e_l =  0.5954
  Atom    5 3s branch from -3.49 to  0.91 htr. ; e_l =  0.0792
  Atom    5 3p branch from -2.10 to  1.31 htr. ; e_l =  0.2425
  Atom    5 3d branch from -9.99 to  1.68 htr. ; e_l =  0.4257
  Atom    5 4f branch from -9.99 to  3.24 htr. ; e_l =  0.5954

              basis set size:
      jsp    ikpt     nv      LOs  overall
       1       1     966       0     966
       1       2     978       0     978
       1       3     972       0     972
       1       4     972       0     972
       1       5     978       0     978
       1       6     960       0     960
       1       7     971       0     971
       1       8     974       0     974
       1       9     972       0     972
       1      10     971       0     971
       1      11     974       0     974
       1      12     974       0     974
       1      13     972       0     972
       1      14     974       0     974
       1      15     960       0     960
       1      16     953       0     953
       1      17     960       0     960
       1      18     974       0     974
       1      19     971       0     971
       1      20     960       0     960


 fermi energy and band-weighting factors:
at   0.37500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.087388   -0.026147    0.093987    0.094069    0.094152    0.113315    0.113396    0.113476
    0.211897    0.211984    0.212070    0.306565    0.306672    0.306777    0.327699    0.354218
    0.354290    0.354358    0.485592
at   0.12500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.087386    0.014272    0.034273    0.054370    0.054371    0.094157    0.188112    0.188114
    0.211527    0.250283    0.250285    0.278974    0.278975    0.288866    0.304625    0.304625
    0.397207    0.397209    0.428628
at   0.12500   0.50000   0.50000   k-weight:    0.031250
   19 eigenvalues :
   -0.056672   -0.016025    0.004200    0.044369    0.044369    0.084233    0.216843    0.216845
    0.255347    0.255349    0.274817    0.308310    0.308315    0.313088    0.313091    0.351246
    0.351929    0.351933    0.368251
at   0.62500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.056676   -0.036300    0.004186    0.064253    0.064254    0.162295    0.162295    0.182178
    0.201941    0.201941    0.217405    0.310354    0.332021    0.332021    0.355077    0.393149
    0.400442    0.400447    0.422813
at   0.37500   0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.087386    0.014275    0.034268    0.054313    0.054431    0.094155    0.188061    0.188162
    0.211533    0.250219    0.250350    0.278905    0.279042    0.288871    0.304591    0.304653
    0.397160    0.397256    0.428628
at   0.12500   0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.097667    0.004200    0.044375    0.103471    0.103586    0.123578    0.123694    0.163339
    0.163457    0.178480    0.241124    0.269161    0.279798    0.299308    0.342773    0.342926
    0.370590    0.370738    0.459029
at   0.12500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.077128   -0.016013    0.024316    0.044285    0.103968    0.123243    0.143237    0.182470
    0.197632    0.221211    0.239915    0.291176    0.298336    0.312650    0.336692    0.362235
    0.388530    0.407574    0.420449
at   0.62500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.046480   -0.026145   -0.005909    0.014261    0.094068    0.133529    0.152663    0.191474
    0.226997    0.246063    0.265164    0.284364    0.319720    0.339342    0.356612    0.360682
    0.377370    0.394787    0.398707
at   0.37500   0.00000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.056672   -0.016024    0.004200    0.044311    0.044429    0.084231    0.216795    0.216898
    0.255281    0.255396    0.274820    0.308285    0.308356    0.313006    0.313174    0.351232
    0.351892    0.351979    0.368256
at   0.12500  -0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.077128   -0.016013    0.024314    0.044287    0.103967    0.123244    0.143242    0.182463
    0.197626    0.221210    0.239918    0.291184    0.298338    0.312651    0.336690    0.362222
    0.388532    0.407585    0.420445
at   0.12500   0.00000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.066891   -0.046478    0.054277    0.074155    0.074272    0.133006    0.133120    0.152544
    0.192638    0.249951    0.250078    0.269340    0.269473    0.326299    0.372912    0.373022
    0.384217    0.392158    0.440298
at   0.37500   0.12500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.046478   -0.026149   -0.005906    0.014262    0.094067    0.133530    0.152664    0.191471
    0.226997    0.246059    0.265162    0.284363    0.319728    0.339343    0.356605    0.360681
    0.377372    0.394796    0.398708
at   0.37500   0.37500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.056675   -0.036301    0.004185    0.064196    0.064313    0.162239    0.162353    0.182171
    0.201879    0.201996    0.217414    0.310358    0.331937    0.332109    0.355077    0.393149
    0.400394    0.400500    0.422743
at   0.12500   0.37500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.046477   -0.026147   -0.005912    0.014264    0.094069    0.133528    0.152666    0.191471
    0.226994    0.246063    0.265158    0.284362    0.319731    0.339349    0.356606    0.360680
    0.377364    0.394784    0.398720
at   0.37500   0.25000   0.25000   k-weight:    0.031250
   19 eigenvalues :
   -0.097668    0.004200    0.044375    0.103526    0.103528    0.123634    0.123635    0.163402
    0.163402    0.178477    0.241127    0.269176    0.279797    0.299291    0.342860    0.342861
    0.370653    0.370653    0.459041
at   0.12500   0.12500   0.12500   k-weight:    0.031250
   19 eigenvalues :
   -0.118293    0.064376    0.103959    0.104040    0.104123    0.143732    0.143820    0.143898
    0.159121    0.159190    0.159264    0.182970    0.250478    0.250551    0.250626    0.423997
    0.424104    0.424210    0.489216
at   0.12500   0.25000   0.25000   k-weight:    0.031250
   19 eigenvalues :
   -0.107969    0.034372    0.074316    0.074317    0.093645    0.113890    0.153574    0.168840
    0.168843    0.192634    0.192637    0.231557    0.260304    0.260304    0.333927    0.360626
    0.360628    0.433616    0.449730
at   0.37500   0.50000   0.50000   k-weight:    0.031250
   19 eigenvalues :
   -0.066893   -0.046476    0.054278    0.074211    0.074212    0.133063    0.133063    0.152540
    0.192641    0.250019    0.250020    0.269409    0.269409    0.326303    0.372963    0.372963
    0.384211    0.392156    0.440299
at   0.37500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.077129   -0.016012    0.024315    0.044286    0.103966    0.123242    0.143238    0.182470
    0.197625    0.221213    0.239928    0.291170    0.298339    0.312659    0.336690    0.362217
    0.388538    0.407582    0.420445
at   0.12500   0.00000   0.25000   k-weight:    0.062500
   19 eigenvalues :
   -0.107969    0.034372    0.074257    0.074374    0.093650    0.113886    0.153573    0.168795
    0.168896    0.192571    0.192693    0.231557    0.260248    0.260357    0.333926    0.360579
    0.360681    0.433618    0.449682

FERMIE:
          first approx. to ef    (T=0)  :   0.284362 htr   (energy of the highest occ. eigenvalue)
          number of occ. states  (T=0)  :        243
          first approx. to seigv (T=0)  :   2.960727 htr
          sum of weights of occ. states :  12.031250
          sum of semicore charge        :   0.000000 e



FERHIS:  Fermi-Energy by histogram:

          bandgap                     :   0.000001 htr
          charge neutrality (T=0)     :   0.062500    (zero if the highest occ. eigenvalue is "entirely" occupied)

     EF_NEWTON:  Adjust Fermi-Energy by Newton-Method.

               Number of iterations needed  :   5
               The error in the weight is   :  0.83267E-14
               The error in ef is           : -0.22271E-15 htr


     -->  new fermi energy            :   0.282992 htr
          valence charge              :  24.000000 e
          actual charge blw ef-8kt    :  23.375000 e
          actual charge blw ef+8kt    :  24.000000 e
          number of occ. states       :       250
          sum of the valence weights  :   12.000000
          entropy         :   0.257920 *kb htr/K =   0.00000 htr/K

          sum of val. single particle energies:         2.9430274098 htr



          valence density: spin= 1


 wavefunction parameters for atom type    1:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07917        3.7080513E-01  -1.8131042E-01    2       -3.5047737E-01  -6.9162492E-01    2   2.1610038E-01   3.2000326E-01
  1   0.24248       -4.3432487E-01   8.8825785E-02    1        2.9194461E-01   6.7709663E-01    2   1.5126536E-01   3.2001211E-01
  2   0.42569        5.0608075E-01   7.5220201E-02    0       -2.5109831E-01  -6.6965358E-01    1   1.1758126E-01   3.2001112E-01
  3   0.59536        6.5506774E-01   4.5151392E-01    0       -1.3505301E-01  -5.8160062E-01    1   2.5533089E-02   3.2000949E-01
  4   0.59536        7.6978322E-01   9.3981930E-01    0       -9.0530868E-02  -5.2623462E-01    1   9.4342271E-03   3.2000392E-01
  5   0.59536        8.6089128E-01   1.4590659E+00    0       -6.7622321E-02  -4.8631288E-01    1   4.5182834E-03   3.1999709E-01
  6   0.59536        9.3961958E-01   2.0139851E+00    0       -5.3473781E-02  -4.5516753E-01    1   2.4861011E-03   3.1998892E-01
  7   0.59536        1.0103578E+00   2.6048193E+00    0       -4.3854360E-02  -4.2976072E-01    1   1.4962935E-03   3.1997939E-01
  8   0.59536        1.0753474E+00   3.2306636E+00    0       -3.6903756E-02  -4.0841883E-01    1   9.6006578E-04   3.1996850E-01
  9   0.59536        1.1359179E+00   3.8903062E+00    0       -3.1662409E-02  -3.9010978E-01    1   6.4661070E-04   3.1995623E-01
 10   0.59536        1.1929374E+00   4.5824935E+00    0       -2.7581700E-02  -3.7414834E-01    1   4.5249123E-04   3.1994258E-01
 11   0.59536        1.2470119E+00   5.3060210E+00    0       -2.4324382E-02  -3.6005538E-01    1   3.2666345E-04   3.1992767E-01
 12   0.59536        1.2985859E+00   6.0597629E+00    0       -2.1671360E-02  -3.4748154E-01    1   2.4201213E-04   3.1991134E-01


 wavefunction parameters for atom type    2:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07917        3.7080459E-01  -1.8131100E-01    2       -3.5047792E-01  -6.9162509E-01    2   2.1610108E-01   3.2000326E-01
  1   0.24248       -4.3432434E-01   8.8826552E-02    1        2.9194512E-01   6.7709683E-01    2   1.5126591E-01   3.2001211E-01
  2   0.42570        5.0608026E-01   7.5219358E-02    0       -2.5109880E-01  -6.6965388E-01    1   1.1758177E-01   3.2001112E-01
  3   0.59536        6.5506755E-01   4.5151337E-01    0       -1.3505311E-01  -5.8160075E-01    1   2.5533137E-02   3.2000949E-01
  4   0.59536        7.6978312E-01   9.3981890E-01    0       -9.0530905E-02  -5.2623469E-01    1   9.4342370E-03   3.2000392E-01
  5   0.59536        8.6089121E-01   1.4590656E+00    0       -6.7622338E-02  -4.8631292E-01    1   4.5182864E-03   3.1999709E-01
  6   0.59536        9.3961953E-01   2.0139849E+00    0       -5.3473790E-02  -4.5516756E-01    1   2.4861022E-03   3.1998892E-01
  7   0.59536        1.0103577E+00   2.6048191E+00    0       -4.3854365E-02  -4.2976074E-01    1   1.4962940E-03   3.1997939E-01
  8   0.59536        1.0753474E+00   3.2306634E+00    0       -3.6903760E-02  -4.0841884E-01    1   9.6006601E-04   3.1996850E-01
  9   0.59536        1.1359179E+00   3.8903060E+00    0       -3.1662411E-02  -3.9010979E-01    1   6.4661082E-04   3.1995623E-01
 10   0.59536        1.1929374E+00   4.5824934E+00    0       -2.7581702E-02  -3.7414834E-01    1   4.5249130E-04   3.1994258E-01
 11   0.59536        1.2470119E+00   5.3060209E+00    0       -2.4324383E-02  -3.6005539E-01    1   3.2666349E-04   3.1992767E-01
 12   0.59536        1.2985859E+00   6.0597628E+00    0       -2.1671361E-02  -3.4748154E-01    1   2.4201215E-04   3.1991134E-01


 wavefunction parameters for atom type    3:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080380E-01  -1.8131189E-01    2       -3.5047872E-01  -6.9162533E-01    2   2.1610209E-01   3.2000326E-01
  1   0.24248       -4.3432355E-01   8.8827731E-02    1        2.9194587E-01   6.7709712E-01    2   1.5126670E-01   3.2001211E-01
  2   0.42570        5.0607952E-01   7.5218038E-02    0       -2.5109952E-01  -6.6965431E-01    1   1.1758252E-01   3.2001112E-01
  3   0.59537        6.5506724E-01   4.5151246E-01    0       -1.3505327E-01  -5.8160095E-01    1   2.5533210E-02   3.2000949E-01
  4   0.59537        7.6978295E-01   9.3981824E-01    0       -9.0530964E-02  -5.2623480E-01    1   9.4342524E-03   3.2000392E-01
  5   0.59537        8.6089111E-01   1.4590651E+00    0       -6.7622365E-02  -4.8631299E-01    1   4.5182911E-03   3.1999709E-01
  6   0.59537        9.3961946E-01   2.0139845E+00    0       -5.3473804E-02  -4.5516760E-01    1   2.4861040E-03   3.1998892E-01
  7   0.59537        1.0103577E+00   2.6048187E+00    0       -4.3854374E-02  -4.2976077E-01    1   1.4962948E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306631E+00    0       -3.6903765E-02  -4.0841886E-01    1   9.6006639E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903058E+00    0       -3.1662414E-02  -3.9010981E-01    1   6.4661102E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581704E-02  -3.7414835E-01    1   4.5249141E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060207E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666355E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201219E-04   3.1991134E-01


 wavefunction parameters for atom type    4:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080356E-01  -1.8131216E-01    2       -3.5047896E-01  -6.9162541E-01    2   2.1610239E-01   3.2000326E-01
  1   0.24249       -4.3432331E-01   8.8828087E-02    1        2.9194609E-01   6.7709721E-01    2   1.5126694E-01   3.2001211E-01
  2   0.42570        5.0607930E-01   7.5217640E-02    0       -2.5109974E-01  -6.6965444E-01    1   1.1758275E-01   3.2001112E-01
  3   0.59537        6.5506714E-01   4.5151219E-01    0       -1.3505332E-01  -5.8160101E-01    1   2.5533233E-02   3.2000949E-01
  4   0.59537        7.6978290E-01   9.3981804E-01    0       -9.0530982E-02  -5.2623483E-01    1   9.4342570E-03   3.2000392E-01
  5   0.59537        8.6089107E-01   1.4590649E+00    0       -6.7622374E-02  -4.8631301E-01    1   4.5182925E-03   3.1999709E-01
  6   0.59537        9.3961944E-01   2.0139843E+00    0       -5.3473809E-02  -4.5516761E-01    1   2.4861046E-03   3.1998892E-01
  7   0.59537        1.0103576E+00   2.6048186E+00    0       -4.3854376E-02  -4.2976078E-01    1   1.4962950E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306630E+00    0       -3.6903767E-02  -4.0841887E-01    1   9.6006650E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903057E+00    0       -3.1662415E-02  -3.9010981E-01    1   6.4661108E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581705E-02  -3.7414836E-01    1   4.5249144E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060206E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666357E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201220E-04   3.1991134E-01


 wavefunction parameters for atom type    5:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080372E-01  -1.8131197E-01    2       -3.5047880E-01  -6.9162536E-01    2   2.1610219E-01   3.2000326E-01
  1   0.24248       -4.3432347E-01   8.8827842E-02    1        2.9194595E-01   6.7709715E-01    2   1.5126679E-01   3.2001211E-01
  2   0.42570        5.0607945E-01   7.5217918E-02    0       -2.5109960E-01  -6.6965436E-01    1   1.1758260E-01   3.2001112E-01
  3   0.59537        6.5506721E-01   4.5151239E-01    0       -1.3505329E-01  -5.8160097E-01    1   2.5533218E-02   3.2000949E-01
  4   0.59537        7.6978293E-01   9.3981819E-01    0       -9.0530970E-02  -5.2623481E-01    1   9.4342538E-03   3.2000392E-01
  5   0.59537        8.6089110E-01   1.4590651E+00    0       -6.7622368E-02  -4.8631300E-01    1   4.5182915E-03   3.1999709E-01
  6   0.59537        9.3961945E-01   2.0139844E+00    0       -5.3473806E-02  -4.5516760E-01    1   2.4861042E-03   3.1998892E-01
  7   0.59537        1.0103577E+00   2.6048187E+00    0       -4.3854374E-02  -4.2976077E-01    1   1.4962948E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306631E+00    0       -3.6903765E-02  -4.0841886E-01    1   9.6006642E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903058E+00    0       -3.1662415E-02  -3.9010981E-01    1   6.4661103E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581704E-02  -3.7414835E-01    1   4.5249141E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060206E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666356E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201219E-04   3.1991134E-01

     l-like charge
     atom     s        p        d        f        total
 -->  1    0.82541  0.82012  0.16630  0.01108    1.82379
 -->  2    0.82541  0.82010  0.16630  0.01108    1.82377
 -->  3    0.82540  0.82008  0.16629  0.01108    1.82374
 -->  4    0.82540  0.82007  0.16629  0.01108    1.82373
 -->  5    0.82540  0.82007  0.16629  0.01108    1.82373

 FORCES: EQUATION A8 FOR ATOM TYPE   1
 FX_A8=  0.000000 -0.000000 FY_A8= -0.000882  0.000000 FZ_A8= -0.000882  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   2
 FX_A8=  0.000000  0.000000 FY_A8=  0.000553  0.000000 FZ_A8=  0.000553  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   3
 FX_A8=  0.000304  0.000000 FY_A8= -0.000046 -0.000000 FZ_A8=  0.000247  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   4
 FX_A8=  0.000000 -0.000000 FY_A8= -0.000066  0.000000 FZ_A8= -0.000066  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   5
 FX_A8=  0.000000  0.000000 FY_A8= -0.000009  0.000000 FZ_A8= -0.000009  0.000000

 If this was a serial calculation, the A12 force component would be written out here. In parallel it holds no meaning.

 If this was a serial calculation, the A21 force component would be written out here. In parallel it holds no meaning.

          total charge for spin  1=   24.000000
          interst. charge =       9.410047
          mt charge=              1.823790    1.823766    1.823735    1.823726

          mt charge=              1.823731

          total charge  =   24.000000


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    1  (spin 1)
          kinetic energy=  0.239028863060E+03     sum of the eigenvalues= -0.129193451685E+03
          0.00159165  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    2  (spin 1)
          kinetic energy=  0.239028878009E+03     sum of the eigenvalues= -0.129193463047E+03
          0.00159164  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    3  (spin 1)
          kinetic energy=  0.239028892786E+03     sum of the eigenvalues= -0.129193474932E+03
          0.00159163  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    4  (spin 1)
          kinetic energy=  0.239028897302E+03     sum of the eigenvalues= -0.129193476711E+03
          0.00159163  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    5  (spin 1)
          kinetic energy=  0.239028895168E+03     sum of the eigenvalues= -0.129193473603E+03
          0.00159163  electrons lost from core.

          total charge for spin  1=  104.000000
          interst. charge =       9.422407
          mt charge=             11.822245   11.822221   11.822190   11.822181

          mt charge=             11.822186

          total charge  =  104.000000

          zc=   104.000000     qfix=    1.000000



     t o t a l  e n e r g y

          sum of eigenvalues =             -1030.6047373659

          density-coulomb potential int    -2780.5178943223

          density-effective potential i    -2967.5341687265

          charge density-ex.-corr.energ     -141.6000885050

 FORCES: EQUATION A3 FOR ATOM TYPE   1
 FX_A3=  0.000000  0.000000 FY_A3=  0.001497  0.000000 FZ_A3=  0.001497  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   2
 FX_A3=  0.000000  0.000000 FY_A3= -0.000284  0.000000 FZ_A3= -0.000284  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   3
 FX_A3= -0.000020  0.000000 FY_A3= -0.000236  0.000000 FZ_A3= -0.000254  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   4
 FX_A3=  0.000000  0.000000 FY_A3= -0.000085  0.000000 FZ_A3= -0.000085  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   5
 FX_A3=  0.000000  0.000000 FY_A3= -0.000149  0.000000 FZ_A3= -0.000149  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   1
 FX_IS= -0.000000  0.000000 FY_IS=  0.000003  0.000000 FZ_IS=  0.000003  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   1
 FX_MT=  0.000000  0.000000 FY_MT=  0.000000  0.000000 FZ_MT=  0.000001  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   2
 FX_IS=  0.000000 -0.000000 FY_IS= -0.000002  0.000000 FZ_IS= -0.000002  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   2
 FX_MT=  0.000000  0.000000 FY_MT= -0.000000 -0.000000 FZ_MT= -0.000000 -0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   3
 FX_IS= -0.000001 -0.000000 FY_IS=  0.000000  0.000000 FZ_IS= -0.000001  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   3
 FX_MT= -0.000000 -0.000000 FY_MT=  0.000000  0.000000 FZ_MT= -0.000000 -0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   4
 FX_IS= -0.000000 -0.000000 FY_IS=  0.000000  0.000000 FZ_IS=  0.000000  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   4
 FX_MT=  0.000000  0.000000 FY_MT=  0.000000  0.000000 FZ_MT=  0.000000  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   5
 FX_IS= -0.000000  0.000000 FY_IS= -0.000000  0.000000 FZ_IS= -0.000000  0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   5
 FX_MT=  0.000000  0.000000 FY_MT= -0.000000 -0.000000 FZ_MT= -0.000000 -0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   1
 FX_A4=  0.000000  0.000000 FY_A4= -0.002106  0.000000 FZ_A4= -0.002106  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   2
 FX_A4=  0.000000  0.000000 FY_A4=  0.000645  0.000000 FZ_A4=  0.000645  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   3
 FX_A4=  0.000218  0.000000 FY_A4=  0.000195  0.000000 FZ_A4=  0.000418  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   4
 FX_A4=  0.000000  0.000000 FY_A4=  0.000067  0.000000 FZ_A4=  0.000067  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   5
 FX_A4=  0.000000  0.000000 FY_A4=  0.000166  0.000000 FZ_A4=  0.000166  0.000000

          el.-nucl. inter. diff. m.t.        287.8388080339

          Madelung term for atom type:        -4.7191523371

          el.-nucl. inter. diff. m.t.        287.8387194864

          Madelung term for atom type:        -4.7192299273

          el.-nucl. inter. diff. m.t.       1151.3544254402

          Madelung term for atom type:       -18.8773257341

          el.-nucl. inter. diff. m.t.        287.8385726052

          Madelung term for atom type:        -4.7193630333

          el.-nucl. inter. diff. m.t.        287.8385913044

          Madelung term for atom type:        -4.7193467507


 ---->    total energy=                    -1935.3931389580 htr


 ---->    (input%tkb*entropy) TS=              0.0002579199 htr


 ---->    free energy=                     -1935.3933968780 htr


      extrapolation for T->0
 ---->    total electron energy=           -1935.3932679180 htr

 FORCES: SURFACE CORRECTION FOR ATOM TYPE   1
 FX_SF= -0.000000  0.000000 FY_SF= -0.000001  0.000000 FZ_SF= -0.000001  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   2
 FX_SF=  0.000000  0.000000 FY_SF=  0.000000 -0.000000 FZ_SF=  0.000000 -0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   3
 FX_SF=  0.000000 -0.000000 FY_SF= -0.000000  0.000000 FZ_SF=  0.000000 -0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   4
 FX_SF= -0.000000 -0.000000 FY_SF= -0.000000  0.000000 FZ_SF= -0.000000  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   5
 FX_SF= -0.000000 -0.000000 FY_SF=  0.000000  0.000000 FZ_SF=  0.000000  0.000000

 ***** TOTAL FORCES ON ATOMS *****

 TOTAL FORCE FOR ATOM TYPE=  1  X=  0.000   Y=  0.014   Z=  0.014
                       FX_TOT= 0.000000 FY_TOT=-0.000554 FZ_TOT=-0.000554
 TOTAL FORCE FOR ATOM TYPE=  2  X=  0.000   Y=  3.828   Z=  3.828
                       FX_TOT= 0.000000 FY_TOT= 0.000327 FZ_TOT= 0.000327
 TOTAL FORCE FOR ATOM TYPE=  3  X=  3.828   Y=  0.000   Z=  3.828
                       FX_TOT= 0.000178 FY_TOT=-0.000037 FZ_TOT= 0.000149
 TOTAL FORCE FOR ATOM TYPE=  4  X=  7.656   Y=  3.828   Z=  3.828
                       FX_TOT= 0.000000 FY_TOT=-0.000015 FZ_TOT=-0.000015
 TOTAL FORCE FOR ATOM TYPE=  5  X=  7.656   Y=  7.656   Z=  7.656
                       FX_TOT= 0.000000 FY_TOT= 0.000019 FZ_TOT= 0.000019
No new postions, force convergence required= 0.00001; max force distance= 0.00055
 Type:            1  l:            0
Old: 0.07917 new: 0.07826 diff: 0.00091
 Type:            1  l:            1
Old: 0.24248 new: 0.15317 diff: 0.08930
 Type:            1  l:            2
Old: 0.42569 new: 0.19254 diff: 0.23315
 Type:            1  l:            3
Old: 0.59536 new: 0.19827 diff: 0.39709
 Type:            2  l:            0
Old: 0.07917 new: 0.07826 diff: 0.00091
 Type:            2  l:            1
Old: 0.24248 new: 0.15317 diff: 0.08931
 Type:            2  l:            2
Old: 0.42570 new: 0.19255 diff: 0.23315
 Type:            2  l:            3
Old: 0.59536 new: 0.19827 diff: 0.39710
 Type:            3  l:            0
Old: 0.07918 new: 0.07826 diff: 0.00092
 Type:            3  l:            1
Old: 0.24248 new: 0.15318 diff: 0.08931
 Type:            3  l:            2
Old: 0.42570 new: 0.19255 diff: 0.23316
 Type:            3  l:            3
Old: 0.59537 new: 0.19827 diff: 0.39710
 Type:            4  l:            0
Old: 0.07918 new: 0.07826 diff: 0.00092
 Type:            4  l:            1
Old: 0.24249 new: 0.15318 diff: 0.08931
 Type:            4  l:            2
Old: 0.42570 new: 0.19255 diff: 0.23316
 Type:            4  l:            3
Old: 0.59537 new: 0.19827 diff: 0.39710
 Type:            5  l:            0
Old: 0.07918 new: 0.07826 diff: 0.00092
 Type:            5  l:            1
Old: 0.24248 new: 0.15318 diff: 0.08931
 Type:            5  l:            2
Old: 0.42570 new: 0.19255 diff: 0.23316
 Type:            5  l:            3
Old: 0.59537 new: 0.19827 diff: 0.39710
 Max. mismatch of energy parameters:    0.397102

---->    distance of charge densities for spin  1                 it=   14:     0.000005 me/bohr**3
GENERALIZED ANDERSON MIXING: alpha=   0.05000 History-length=0

     ******* it=  1  is completed********



             iter=      2


          p o t e n t i a l   g e n e r a t o r


          multipole moments for atom type=    1

  l   m                   original                      plane wave
  0    0          -0.33224E+00    0.00000E+00         0.67000E+00   -0.16482E-17
  1   -1           0.00000E+00    0.19446E-02         0.57614E-15    0.14050E-02
  1    0           0.27500E-02    0.00000E+00         0.19870E-02   -0.67362E-15
  1    1           0.00000E+00    0.19446E-02         0.57614E-15    0.14050E-02
  2   -2           0.94631E-05    0.00000E+00         0.93531E-05    0.13068E-17
  2   -1           0.00000E+00    0.92538E-03         0.51164E-17    0.10816E-02
  2    0          -0.77266E-05    0.00000E+00        -0.76367E-05   -0.10813E-17
  2    1           0.00000E+00    0.92538E-03        -0.52146E-18    0.10816E-02
  2    2           0.94631E-05    0.00000E+00         0.93531E-05    0.23910E-17
  3   -3           0.00000E+00    0.21594E-02        -0.97870E-15    0.21120E-02
  3   -2          -0.43919E-04    0.00000E+00        -0.43017E-04   -0.20900E-15
  3   -1           0.00000E+00    0.17282E-02        -0.64068E-16    0.16904E-02
  3    0          -0.39109E-02    0.00000E+00        -0.38252E-02    0.58356E-15
  3    1           0.00000E+00    0.17282E-02        -0.84885E-16    0.16904E-02
  3    2          -0.43919E-04    0.00000E+00        -0.43017E-04   -0.20900E-15
  3    3           0.00000E+00    0.21594E-02        -0.97523E-15    0.21120E-02
  4   -4          -0.17623E+00    0.00000E+00        -0.17577E+00   -0.37292E-17
  4   -3           0.00000E+00   -0.19520E-02        -0.24374E-16   -0.19333E-02
  4   -2          -0.21971E-04    0.00000E+00        -0.21872E-04    0.90246E-17
  4   -1           0.00000E+00    0.73780E-03        -0.57634E-16    0.73071E-03
  4    0          -0.29492E+00    0.00000E+00        -0.29415E+00    0.59016E-16
  4    1           0.00000E+00    0.73780E-03         0.46938E-16    0.73071E-03
  4    2          -0.21971E-04    0.00000E+00        -0.21872E-04    0.33868E-17
  4    3           0.00000E+00   -0.19520E-02         0.16825E-16   -0.19333E-02
  4    4          -0.17623E+00    0.00000E+00        -0.17577E+00   -0.10560E-16
  5   -5           0.00000E+00   -0.58448E-03        -0.10663E-15   -0.58853E-03
  5   -4           0.47207E-02    0.00000E+00         0.47817E-02   -0.72922E-16
  5   -3           0.00000E+00   -0.48778E-02        -0.27347E-15   -0.49383E-02
  5   -2           0.10442E-04    0.00000E+00         0.10509E-04   -0.10413E-14
  5   -1           0.00000E+00    0.16688E-02         0.57237E-15    0.16927E-02
  5    0          -0.30446E-02    0.00000E+00        -0.30769E-02   -0.25770E-16
  5    1           0.00000E+00    0.16688E-02         0.63482E-15    0.16927E-02
  5    2           0.10442E-04    0.00000E+00         0.10509E-04   -0.10343E-14
  5    3           0.00000E+00   -0.48778E-02        -0.25960E-15   -0.49383E-02
  5    4           0.47207E-02    0.00000E+00         0.47817E-02   -0.72922E-16
  5    5           0.00000E+00   -0.58448E-03        -0.16561E-15   -0.58853E-03
  6   -6          -0.25012E-04    0.00000E+00        -0.25094E-04    0.22128E-15
  6   -5           0.00000E+00   -0.82865E-03         0.23142E-16   -0.82871E-03
  6   -4           0.35140E+00    0.00000E+00         0.35518E+00    0.69350E-16
  6   -3           0.00000E+00    0.61020E-03         0.18911E-15    0.61884E-03
  6   -2          -0.16863E-04    0.00000E+00        -0.16919E-04    0.38846E-16
  6   -1           0.00000E+00   -0.15719E-03         0.68322E-16   -0.14360E-03
  6    0          -0.18780E+00    0.00000E+00        -0.18983E+00    0.64364E-16
  6    1           0.00000E+00   -0.15719E-03         0.66760E-18   -0.14360E-03
  6    2          -0.16863E-04    0.00000E+00        -0.16919E-04   -0.48053E-16
  6    3           0.00000E+00    0.61020E-03        -0.19426E-15    0.61884E-03
  6    4           0.35140E+00    0.00000E+00         0.35518E+00    0.14308E-15
  6    5           0.00000E+00   -0.82865E-03         0.26612E-16   -0.82871E-03
  6    6          -0.25012E-04    0.00000E+00        -0.25094E-04   -0.24775E-15
  7   -7           0.00000E+00   -0.22821E-02         0.17797E-14   -0.22698E-02
  7   -6           0.51585E-05    0.00000E+00         0.53192E-05   -0.29484E-15
  7   -5           0.00000E+00   -0.57010E-03        -0.21494E-14   -0.66335E-03
  7   -4           0.11286E-02    0.00000E+00         0.10268E-02    0.93174E-15
  7   -3           0.00000E+00   -0.12034E-02         0.37501E-16   -0.12264E-02
  7   -2           0.37193E-04    0.00000E+00         0.37857E-04   -0.22157E-15
  7   -1           0.00000E+00   -0.18910E-02        -0.10443E-15   -0.18485E-02
  7    0           0.43086E-02    0.00000E+00         0.43491E-02    0.12928E-14
  7    1           0.00000E+00   -0.18910E-02        -0.13913E-15   -0.18485E-02
  7    2           0.37193E-04    0.00000E+00         0.37857E-04   -0.22157E-15
  7    3           0.00000E+00   -0.12034E-02         0.37502E-16   -0.12264E-02
  7    4           0.11286E-02    0.00000E+00         0.10268E-02    0.95950E-15
  7    5           0.00000E+00   -0.57010E-03        -0.21771E-14   -0.66335E-03
  7    6           0.51585E-05    0.00000E+00         0.53192E-05   -0.29484E-15
  7    7           0.00000E+00   -0.22821E-02         0.17519E-14   -0.22698E-02
  8   -8           0.10587E+00    0.00000E+00         0.10629E+00   -0.13300E-14
  8   -7           0.00000E+00    0.18863E-03         0.77203E-16    0.19682E-03
  8   -6           0.20954E-04    0.00000E+00         0.19792E-04   -0.38411E-16
  8   -5           0.00000E+00    0.12386E-02        -0.14536E-15    0.12476E-02
  8   -4           0.69478E-01    0.00000E+00         0.69761E-01    0.21966E-15
  8   -3           0.00000E+00    0.60331E-03         0.18245E-15    0.61350E-03
  8   -2           0.98007E-05    0.00000E+00         0.10877E-04   -0.27038E-15
  8   -1           0.00000E+00   -0.65388E-03         0.23902E-15   -0.66249E-03
  8    0           0.18479E+00    0.00000E+00         0.18554E+00    0.53430E-16
  8    1           0.00000E+00   -0.65388E-03        -0.31176E-15   -0.66249E-03
  8    2           0.98007E-05    0.00000E+00         0.10877E-04    0.90879E-16
  8    3           0.00000E+00    0.60331E-03        -0.95107E-16    0.61350E-03
  8    4           0.69478E-01    0.00000E+00         0.69761E-01   -0.43259E-15
  8    5           0.00000E+00    0.12386E-02         0.16125E-15    0.12476E-02
  8    6           0.20954E-04    0.00000E+00         0.19792E-04    0.42254E-16
  8    7           0.00000E+00    0.18863E-03         0.61591E-16    0.19682E-03
  8    8           0.10587E+00    0.00000E+00         0.10629E+00    0.11533E-14
  9   -9           0.00000E+00    0.53062E-03         0.46389E-14    0.57229E-03
  9   -8          -0.16787E-02    0.00000E+00        -0.16711E-02    0.28933E-14
  9   -7           0.00000E+00    0.26651E-02        -0.32385E-16    0.26799E-02
  9   -6          -0.22287E-04    0.00000E+00        -0.23337E-04    0.17618E-14
  9   -5           0.00000E+00    0.86043E-03        -0.12945E-14    0.88325E-03
  9   -4          -0.21504E-02    0.00000E+00        -0.21354E-02   -0.15273E-14
  9   -3           0.00000E+00    0.17843E-02         0.30087E-14    0.18041E-02
  9   -2          -0.13128E-04    0.00000E+00        -0.12008E-04   -0.19894E-15
  9   -1           0.00000E+00   -0.92894E-03        -0.20639E-14   -0.89635E-03
  9    0           0.30752E-02    0.00000E+00         0.31605E-02   -0.48106E-14
  9    1           0.00000E+00   -0.92894E-03        -0.22027E-14   -0.89635E-03
  9    2          -0.13128E-04    0.00000E+00        -0.12008E-04   -0.25445E-15
  9    3           0.00000E+00    0.17843E-02         0.29532E-14    0.18041E-02
  9    4          -0.21504E-02    0.00000E+00        -0.21354E-02   -0.13608E-14
  9    5           0.00000E+00    0.86043E-03        -0.12945E-14    0.88325E-03
  9    6          -0.22287E-04    0.00000E+00        -0.23337E-04    0.18867E-14
  9    7           0.00000E+00    0.26651E-02         0.78638E-16    0.26799E-02
  9    8          -0.16787E-02    0.00000E+00        -0.16711E-02    0.27822E-14
  9    9           0.00000E+00    0.53062E-03         0.46112E-14    0.57229E-03
 10  -10           0.65222E-04    0.00000E+00         0.69738E-04   -0.25340E-15
 10   -9           0.00000E+00    0.38004E-03        -0.17665E-15    0.35206E-03
 10   -8          -0.12428E+00    0.00000E+00        -0.12484E+00    0.48647E-15
 10   -7           0.00000E+00   -0.29774E-03         0.41408E-16   -0.41550E-03
 10   -6          -0.34840E-04    0.00000E+00        -0.43452E-04   -0.17404E-16
 10   -5           0.00000E+00    0.17426E-03         0.39177E-15    0.21238E-03
 10   -4          -0.10447E+00    0.00000E+00        -0.10495E+00   -0.57683E-15
 10   -3           0.00000E+00   -0.37844E-03        -0.16500E-15   -0.27054E-03
 10   -2           0.53692E-04    0.00000E+00         0.58626E-04   -0.63020E-15
 10   -1           0.00000E+00   -0.18340E-03        -0.30073E-15   -0.16473E-03
 10    0           0.10359E+00    0.00000E+00         0.10407E+00    0.30682E-15
 10    1           0.00000E+00   -0.18340E-03         0.44867E-15   -0.16473E-03
 10    2           0.53692E-04    0.00000E+00         0.58626E-04    0.44880E-15
 10    3           0.00000E+00   -0.37844E-03         0.52542E-15   -0.27054E-03
 10    4          -0.10447E+00    0.00000E+00        -0.10495E+00    0.17193E-15
 10    5           0.00000E+00    0.17426E-03        -0.77397E-15    0.21238E-03
 10    6          -0.34840E-04    0.00000E+00        -0.43452E-04    0.69037E-15
 10    7           0.00000E+00   -0.29774E-03         0.41402E-16   -0.41550E-03
 10    8          -0.12428E+00    0.00000E+00        -0.12484E+00   -0.18329E-14
 10    9           0.00000E+00    0.38004E-03        -0.51746E-16    0.35206E-03
 10   10           0.65222E-04    0.00000E+00         0.69738E-04    0.10785E-15
 11  -11           0.00000E+00    0.42664E-02        -0.54396E-14    0.46735E-02
 11  -10          -0.31072E-06    0.00000E+00        -0.11627E-05   -0.48143E-14
 11   -9           0.00000E+00    0.35730E-03        -0.33965E-16    0.19713E-03
 11   -8           0.65137E-02    0.00000E+00         0.74437E-02    0.22351E-15
 11   -7           0.00000E+00   -0.55836E-02         0.56469E-14   -0.65781E-02
 11   -6           0.76123E-04    0.00000E+00         0.77560E-04   -0.19142E-14
 11   -5           0.00000E+00    0.33104E-02        -0.12857E-14    0.36232E-02
 11   -4          -0.56386E-02    0.00000E+00        -0.65270E-02   -0.41645E-14
 11   -3           0.00000E+00    0.52258E-02        -0.32618E-14    0.58507E-02
 11   -2          -0.33660E-04    0.00000E+00        -0.34561E-04    0.84116E-15
 11   -1           0.00000E+00    0.12436E-02        -0.44908E-14    0.13256E-02
 11    0          -0.54939E-02    0.00000E+00        -0.57009E-02   -0.53305E-14
 11    1           0.00000E+00    0.12436E-02        -0.43520E-14    0.13256E-02
 11    2          -0.33660E-04    0.00000E+00        -0.34561E-04    0.64689E-15
 11    3           0.00000E+00    0.52258E-02        -0.32618E-14    0.58507E-02
 11    4          -0.56386E-02    0.00000E+00        -0.65270E-02   -0.39424E-14
 11    5           0.00000E+00    0.33104E-02        -0.12858E-14    0.36232E-02
 11    6           0.76123E-04    0.00000E+00         0.77560E-04   -0.19142E-14
 11    7           0.00000E+00   -0.55836E-02         0.57024E-14   -0.65781E-02
 11    8           0.65137E-02    0.00000E+00         0.74437E-02    0.22350E-15
 11    9           0.00000E+00    0.35730E-03        -0.25601E-15    0.19713E-03
 11   10          -0.31072E-06    0.00000E+00        -0.11627E-05   -0.50363E-14
 11   11           0.00000E+00    0.42664E-02        -0.53285E-14    0.46735E-02
 12  -12          -0.12726E+00    0.00000E+00        -0.16119E+00    0.48500E-14
 12  -11           0.00000E+00    0.91294E-03        -0.78533E-15    0.87254E-03
 12  -10           0.46449E-04    0.00000E+00         0.28693E-04   -0.16261E-14
 12   -9           0.00000E+00   -0.68378E-03        -0.38966E-15   -0.10813E-02
 12   -8           0.18000E+00    0.00000E+00         0.28629E+00   -0.10074E-15
 12   -7           0.00000E+00    0.35856E-02        -0.20875E-14    0.41025E-02
 12   -6           0.54691E-04    0.00000E+00         0.45548E-04    0.92785E-15
 12   -5           0.00000E+00    0.25464E-02         0.54928E-15    0.28495E-02
 12   -4          -0.19913E+00    0.00000E+00        -0.28025E+00   -0.59819E-15
 12   -3           0.00000E+00    0.95290E-03         0.80041E-15    0.84740E-03
 12   -2           0.99749E-04    0.00000E+00         0.10784E-03    0.76768E-15
 12   -1           0.00000E+00   -0.20891E-02         0.60358E-15   -0.21816E-02
 12    0          -0.13150E+00    0.00000E+00        -0.14469E+00    0.73101E-15
 12    1           0.00000E+00   -0.20891E-02        -0.10481E-16   -0.21816E-02
 12    2           0.99749E-04    0.00000E+00         0.10784E-03   -0.13903E-14
 12    3           0.00000E+00    0.95290E-03        -0.14330E-14    0.84740E-03
 12    4          -0.19913E+00    0.00000E+00        -0.28025E+00    0.27615E-15
 12    5           0.00000E+00    0.25464E-02        -0.53323E-15    0.28495E-02
 12    6           0.54691E-04    0.00000E+00         0.45548E-04   -0.11712E-14
 12    7           0.00000E+00    0.35856E-02         0.40352E-15    0.41025E-02
 12    8           0.18000E+00    0.00000E+00         0.28629E+00    0.13078E-14
 12    9           0.00000E+00   -0.68378E-03         0.10571E-14   -0.10813E-02
 12   10           0.46449E-04    0.00000E+00         0.28693E-04    0.93959E-15
 12   11           0.00000E+00    0.91294E-03         0.37326E-16    0.87254E-03
 12   12          -0.12726E+00    0.00000E+00        -0.16119E+00   -0.44099E-14

          multipole moments for atom type=    2

  l   m                   original                      plane wave
  0    0          -0.33225E+00    0.00000E+00         0.66999E+00    0.11169E-16
  1   -1           0.00000E+00   -0.10704E-02         0.11154E-15   -0.78072E-03
  1    0          -0.15138E-02    0.00000E+00        -0.11041E-02   -0.68038E-15
  1    1           0.00000E+00   -0.10704E-02         0.11154E-15   -0.78072E-03
  2   -2          -0.17636E-04    0.00000E+00        -0.15793E-04    0.19489E-17
  2   -1           0.00000E+00    0.94047E-03         0.87888E-17    0.10963E-02
  2    0           0.14400E-04    0.00000E+00         0.12895E-04   -0.22313E-17
  2    1           0.00000E+00    0.94047E-03         0.32593E-17    0.10963E-02
  2    2          -0.17636E-04    0.00000E+00        -0.15793E-04    0.28433E-17
  3   -3           0.00000E+00    0.14520E-02         0.35147E-15    0.14281E-02
  3   -2           0.33801E-02    0.00000E+00         0.33092E-02   -0.25970E-15
  3   -1           0.00000E+00   -0.31508E-02        -0.54852E-15   -0.30796E-02
  3    0           0.11053E-02    0.00000E+00         0.10703E-02   -0.14148E-14
  3    1           0.00000E+00   -0.31508E-02        -0.54852E-15   -0.30796E-02
  3    2           0.33801E-02    0.00000E+00         0.33092E-02   -0.25970E-15
  3    3           0.00000E+00    0.14520E-02         0.32372E-15    0.14281E-02
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00   -0.10014E-17
  4   -3           0.00000E+00   -0.18943E-02        -0.16287E-16   -0.18752E-02
  4   -2          -0.12177E-04    0.00000E+00        -0.12175E-04    0.83806E-17
  4   -1           0.00000E+00    0.71596E-03        -0.58132E-16    0.70875E-03
  4    0          -0.29493E+00    0.00000E+00        -0.29416E+00    0.78425E-17
  4    1           0.00000E+00    0.71596E-03         0.55140E-16    0.70875E-03
  4    2          -0.12177E-04    0.00000E+00        -0.12175E-04    0.80011E-17
  4    3           0.00000E+00   -0.18943E-02         0.28518E-16   -0.18752E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00   -0.81571E-17
  5   -5           0.00000E+00    0.21125E-03         0.59185E-15    0.19227E-03
  5   -4          -0.37456E-03    0.00000E+00        -0.40848E-03    0.10538E-14
  5   -3           0.00000E+00    0.12624E-02         0.37335E-15    0.13042E-02
  5   -2           0.92072E-03    0.00000E+00         0.95012E-03   -0.14242E-15
  5   -1           0.00000E+00    0.10263E-02        -0.31164E-15    0.10317E-02
  5    0           0.18458E-02    0.00000E+00         0.18616E-02    0.54335E-15
  5    1           0.00000E+00    0.10263E-02        -0.32552E-15    0.10317E-02
  5    2           0.92072E-03    0.00000E+00         0.95012E-03   -0.12854E-15
  5    3           0.00000E+00    0.12624E-02         0.37335E-15    0.13042E-02
  5    4          -0.37456E-03    0.00000E+00        -0.40848E-03    0.10295E-14
  5    5           0.00000E+00    0.21125E-03         0.59185E-15    0.19227E-03
  6   -6           0.63795E-05    0.00000E+00         0.68402E-05    0.24733E-15
  6   -5           0.00000E+00   -0.82428E-03        -0.19832E-17   -0.82416E-03
  6   -4           0.35141E+00    0.00000E+00         0.35519E+00   -0.25412E-16
  6   -3           0.00000E+00    0.61773E-03         0.20345E-15    0.62682E-03
  6   -2           0.43011E-05    0.00000E+00         0.46117E-05    0.44769E-16
  6   -1           0.00000E+00   -0.13938E-03         0.15199E-16   -0.12482E-03
  6    0          -0.18784E+00    0.00000E+00        -0.18987E+00   -0.13667E-16
  6    1           0.00000E+00   -0.13938E-03        -0.30121E-16   -0.12482E-03
  6    2           0.43011E-05    0.00000E+00         0.46117E-05   -0.39257E-16
  6    3           0.00000E+00    0.61773E-03        -0.21071E-15    0.62682E-03
  6    4           0.35141E+00    0.00000E+00         0.35519E+00    0.31184E-16
  6    5           0.00000E+00   -0.82428E-03         0.59857E-17   -0.82416E-03
  6    6           0.63795E-05    0.00000E+00         0.68402E-05   -0.23319E-15
  7   -7           0.00000E+00   -0.69299E-03        -0.17618E-15   -0.69855E-03
  7   -6          -0.66097E-03    0.00000E+00        -0.66662E-03   -0.13425E-15
  7   -5           0.00000E+00   -0.18801E-03        -0.17026E-14   -0.16086E-03
  7   -4          -0.67901E-03    0.00000E+00        -0.63811E-03    0.71589E-15
  7   -3           0.00000E+00   -0.95896E-04         0.92014E-15   -0.10985E-03
  7   -2          -0.12073E-02    0.00000E+00        -0.11866E-02   -0.16426E-14
  7   -1           0.00000E+00    0.13532E-02         0.80513E-15    0.13170E-02
  7    0           0.27766E-04    0.00000E+00         0.44240E-04   -0.36769E-15
  7    1           0.00000E+00    0.13532E-02         0.73227E-15    0.13170E-02
  7    2          -0.12073E-02    0.00000E+00        -0.11866E-02   -0.16981E-14
  7    3           0.00000E+00   -0.95896E-04         0.10312E-14   -0.10985E-03
  7    4          -0.67901E-03    0.00000E+00        -0.63811E-03    0.68813E-15
  7    5           0.00000E+00   -0.18801E-03        -0.16748E-14   -0.16086E-03
  7    6          -0.66097E-03    0.00000E+00        -0.66662E-03   -0.18977E-15
  7    7           0.00000E+00   -0.69299E-03        -0.17618E-15   -0.69855E-03
  8   -8           0.10587E+00    0.00000E+00         0.10629E+00   -0.12262E-14
  8   -7           0.00000E+00    0.15229E-03         0.53202E-16    0.16033E-03
  8   -6          -0.16673E-04    0.00000E+00        -0.17774E-04   -0.69925E-16
  8   -5           0.00000E+00    0.12521E-02        -0.15020E-15    0.12593E-02
  8   -4           0.69505E-01    0.00000E+00         0.69787E-01    0.29127E-15
  8   -3           0.00000E+00    0.57735E-03         0.14636E-15    0.58674E-03
  8   -2           0.26695E-04    0.00000E+00         0.27969E-04   -0.24480E-15
  8   -1           0.00000E+00   -0.63947E-03         0.28174E-15   -0.64716E-03
  8    0           0.18479E+00    0.00000E+00         0.18554E+00   -0.32718E-16
  8    1           0.00000E+00   -0.63947E-03        -0.29592E-15   -0.64716E-03
  8    2           0.26695E-04    0.00000E+00         0.27969E-04    0.14118E-15
  8    3           0.00000E+00    0.57735E-03        -0.10870E-15    0.58674E-03
  8    4           0.69505E-01    0.00000E+00         0.69787E-01   -0.35331E-15
  8    5           0.00000E+00    0.12521E-02         0.89080E-16    0.12593E-02
  8    6          -0.16673E-04    0.00000E+00        -0.17774E-04    0.52048E-16
  8    7           0.00000E+00    0.15229E-03         0.27358E-16    0.16033E-03
  8    8           0.10587E+00    0.00000E+00         0.10629E+00    0.12224E-14
  9   -9           0.00000E+00   -0.90575E-04         0.36190E-14   -0.81508E-04
  9   -8           0.27160E-03    0.00000E+00         0.27092E-03    0.52858E-14
  9   -7           0.00000E+00    0.47309E-03         0.72919E-15    0.49182E-03
  9   -6           0.21901E-02    0.00000E+00         0.22179E-02    0.20473E-14
  9   -5           0.00000E+00   -0.20562E-02        -0.13299E-14   -0.20793E-02
  9   -4           0.41071E-03    0.00000E+00         0.40550E-03    0.54652E-15
  9   -3           0.00000E+00   -0.16633E-02         0.29980E-14   -0.16840E-02
  9   -2          -0.10046E-02    0.00000E+00        -0.10288E-02    0.29601E-14
  9   -1           0.00000E+00    0.37351E-03        -0.25143E-14    0.36923E-03
  9    0          -0.16236E-02    0.00000E+00        -0.16302E-02   -0.56627E-14
  9    1           0.00000E+00    0.37351E-03        -0.26254E-14    0.36923E-03
  9    2          -0.10046E-02    0.00000E+00        -0.10288E-02    0.30156E-14
  9    3           0.00000E+00   -0.16633E-02         0.29425E-14   -0.16840E-02
  9    4           0.41071E-03    0.00000E+00         0.40550E-03    0.43550E-15
  9    5           0.00000E+00   -0.20562E-02        -0.13855E-14   -0.20793E-02
  9    6           0.21901E-02    0.00000E+00         0.22179E-02    0.20196E-14
  9    7           0.00000E+00    0.47309E-03         0.61817E-15    0.49182E-03
  9    8           0.27160E-03    0.00000E+00         0.27092E-03    0.52858E-14
  9    9           0.00000E+00   -0.90575E-04         0.35635E-14   -0.81508E-04
 10  -10          -0.72413E-05    0.00000E+00        -0.75765E-05   -0.20708E-15
 10   -9           0.00000E+00    0.39327E-03        -0.79856E-16    0.36824E-03
 10   -8          -0.12435E+00    0.00000E+00        -0.12491E+00    0.74945E-15
 10   -7           0.00000E+00   -0.16832E-03         0.12437E-15   -0.27867E-03
 10   -6          -0.29335E-04    0.00000E+00        -0.42776E-04   -0.28263E-15
 10   -5           0.00000E+00    0.14226E-03         0.48089E-15    0.17984E-03
 10   -4          -0.10449E+00    0.00000E+00        -0.10497E+00   -0.50401E-15
 10   -3           0.00000E+00   -0.44285E-03        -0.37239E-15   -0.33974E-03
 10   -2           0.55036E-06    0.00000E+00         0.29457E-05   -0.67149E-15
 10   -1           0.00000E+00   -0.15576E-03        -0.50611E-15   -0.13381E-03
 10    0           0.10370E+00    0.00000E+00         0.10418E+00    0.18741E-15
 10    1           0.00000E+00   -0.15576E-03         0.15992E-15   -0.13381E-03
 10    2           0.55036E-06    0.00000E+00         0.29457E-05    0.45956E-15
 10    3           0.00000E+00   -0.44285E-03         0.44293E-15   -0.33974E-03
 10    4          -0.10449E+00    0.00000E+00        -0.10497E+00    0.28161E-15
 10    5           0.00000E+00    0.14226E-03        -0.62240E-15    0.17984E-03
 10    6          -0.29335E-04    0.00000E+00        -0.42776E-04    0.58820E-15
 10    7           0.00000E+00   -0.16832E-03        -0.31761E-16   -0.27867E-03
 10    8          -0.12435E+00    0.00000E+00        -0.12491E+00   -0.15126E-14
 10    9           0.00000E+00    0.39327E-03        -0.18394E-15    0.36824E-03
 10   10          -0.72413E-05    0.00000E+00        -0.75765E-05    0.18583E-15
 11  -11           0.00000E+00    0.55310E-03        -0.39825E-14    0.56014E-03
 11  -10           0.75985E-03    0.00000E+00         0.79769E-03   -0.92355E-14
 11   -9           0.00000E+00   -0.43059E-03         0.41943E-14   -0.58820E-03
 11   -8          -0.12231E-02    0.00000E+00        -0.15657E-02   -0.29944E-14
 11   -7           0.00000E+00    0.26212E-02        -0.21978E-14    0.30835E-02
 11   -6           0.24428E-02    0.00000E+00         0.27984E-02    0.42368E-14
 11   -5           0.00000E+00   -0.79381E-04        -0.12222E-13   -0.82928E-04
 11   -4           0.25601E-02    0.00000E+00         0.28816E-02   -0.26859E-14
 11   -3           0.00000E+00   -0.14100E-02         0.77430E-14   -0.16640E-02
 11   -2           0.20144E-02    0.00000E+00         0.21684E-02    0.36682E-14
 11   -1           0.00000E+00   -0.30767E-02        -0.12879E-14   -0.33483E-02
 11    0           0.58351E-03    0.00000E+00         0.67874E-03   -0.19902E-14
 11    1           0.00000E+00   -0.30767E-02        -0.13712E-14   -0.33483E-02
 11    2           0.20144E-02    0.00000E+00         0.21684E-02    0.36126E-14
 11    3           0.00000E+00   -0.14100E-02         0.76320E-14   -0.16640E-02
 11    4           0.25601E-02    0.00000E+00         0.28816E-02   -0.26304E-14
 11    5           0.00000E+00   -0.79381E-04        -0.12333E-13   -0.82928E-04
 11    6           0.24428E-02    0.00000E+00         0.27984E-02    0.40148E-14
 11    7           0.00000E+00    0.26212E-02        -0.20868E-14    0.30835E-02
 11    8          -0.12231E-02    0.00000E+00        -0.15657E-02   -0.32165E-14
 11    9           0.00000E+00   -0.43059E-03         0.44163E-14   -0.58820E-03
 11   10           0.75985E-03    0.00000E+00         0.79769E-03   -0.92355E-14
 11   11           0.00000E+00    0.55310E-03        -0.37604E-14    0.56014E-03
 12  -12          -0.12743E+00    0.00000E+00        -0.16138E+00    0.43705E-14
 12  -11           0.00000E+00    0.94272E-03        -0.59518E-15    0.92417E-03
 12  -10           0.98068E-04    0.00000E+00         0.10338E-03   -0.16189E-14
 12   -9           0.00000E+00   -0.70695E-03         0.10735E-15   -0.10927E-02
 12   -8           0.18016E+00    0.00000E+00         0.28648E+00   -0.28715E-16
 12   -7           0.00000E+00    0.36331E-02        -0.23839E-14    0.41665E-02
 12   -6           0.10511E-03    0.00000E+00         0.11083E-03    0.78923E-15
 12   -5           0.00000E+00    0.25558E-02         0.17429E-15    0.28663E-02
 12   -4          -0.19934E+00    0.00000E+00        -0.28050E+00   -0.58815E-15
 12   -3           0.00000E+00    0.97108E-03         0.11625E-14    0.88804E-03
 12   -2           0.16988E-03    0.00000E+00         0.17919E-03    0.12841E-14
 12   -1           0.00000E+00   -0.21114E-02         0.58931E-15   -0.22255E-02
 12    0          -0.13158E+00    0.00000E+00        -0.14475E+00   -0.90076E-16
 12    1           0.00000E+00   -0.21114E-02        -0.17739E-15   -0.22255E-02
 12    2           0.16988E-03    0.00000E+00         0.17919E-03   -0.11028E-14
 12    3           0.00000E+00    0.97108E-03        -0.11030E-14    0.88804E-03
 12    4          -0.19934E+00    0.00000E+00        -0.28050E+00    0.67643E-16
 12    5           0.00000E+00    0.25558E-02        -0.87613E-15    0.28663E-02
 12    6           0.10511E-03    0.00000E+00         0.11083E-03   -0.12400E-14
 12    7           0.00000E+00    0.36331E-02         0.18955E-15    0.41665E-02
 12    8           0.18016E+00    0.00000E+00         0.28648E+00    0.12005E-14
 12    9           0.00000E+00   -0.70695E-03         0.16010E-14   -0.10927E-02
 12   10           0.98068E-04    0.00000E+00         0.10338E-03    0.93873E-15
 12   11           0.00000E+00    0.94272E-03         0.13686E-15    0.92417E-03
 12   12          -0.12743E+00    0.00000E+00        -0.16138E+00   -0.49188E-14

          multipole moments for atom type=    3

  l   m                   original                      plane wave
  0    0          -0.33225E+00    0.00000E+00         0.66998E+00   -0.87248E-18
  1   -1          -0.56208E-03    0.36646E-04        -0.40765E-03    0.35801E-04
  1    0          -0.71260E-03    0.00000E+00        -0.52225E-03   -0.25458E-15
  1    1           0.56208E-03    0.36646E-04         0.40765E-03    0.35801E-04
  2   -2           0.37694E-05   -0.58947E-05         0.31389E-05   -0.54952E-05
  2   -1           0.22449E-05    0.90250E-03         0.16805E-05    0.10625E-02
  2    0          -0.64246E-05    0.00000E+00        -0.62221E-05   -0.23849E-17
  2    1          -0.22449E-05    0.90250E-03        -0.16805E-05    0.10625E-02
  2    2           0.37694E-05    0.58947E-05         0.31389E-05    0.54952E-05
  3   -3          -0.11282E-02    0.51135E-03        -0.11135E-02    0.50616E-03
  3   -2          -0.17697E-02    0.79575E-03        -0.17323E-02    0.78568E-03
  3   -1          -0.10955E-02    0.41038E-03        -0.10644E-02    0.40704E-03
  3    0           0.13359E-02    0.00000E+00         0.13124E-02   -0.10408E-14
  3    1           0.10955E-02    0.41038E-03         0.10644E-02    0.40704E-03
  3    2          -0.17697E-02   -0.79575E-03        -0.17323E-02   -0.78568E-03
  3    3           0.11282E-02    0.51135E-03         0.11135E-02    0.50616E-03
  4   -4          -0.17624E+00   -0.11643E-04        -0.17579E+00   -0.11497E-04
  4   -3          -0.36398E-05   -0.19009E-02        -0.34703E-05   -0.18816E-02
  4   -2          -0.62119E-05   -0.82635E-05        -0.61953E-05   -0.81975E-05
  4   -1          -0.15423E-04    0.71752E-03        -0.15294E-04    0.71018E-03
  4    0          -0.29491E+00    0.00000E+00        -0.29415E+00    0.40667E-17
  4    1           0.15423E-04    0.71752E-03         0.15294E-04    0.71018E-03
  4    2          -0.62119E-05    0.82635E-05        -0.61953E-05    0.81975E-05
  4    3           0.36398E-05   -0.19009E-02         0.34703E-05   -0.18816E-02
  4    4          -0.17624E+00    0.11643E-04        -0.17579E+00    0.11497E-04
  5   -5          -0.64999E-04    0.26350E-03        -0.73625E-04    0.26529E-03
  5   -4          -0.52237E-03    0.13788E-02        -0.53895E-03    0.13762E-02
  5   -3          -0.76400E-03    0.13591E-02        -0.78696E-03    0.13590E-02
  5   -2           0.25306E-03    0.73690E-03         0.23883E-03    0.73534E-03
  5   -1           0.13738E-02   -0.34652E-03         0.13775E-02   -0.34466E-03
  5    0           0.43361E-03    0.00000E+00         0.43833E-03    0.67718E-19
  5    1          -0.13738E-02   -0.34652E-03        -0.13775E-02   -0.34466E-03
  5    2           0.25306E-03   -0.73690E-03         0.23883E-03   -0.73534E-03
  5    3           0.76400E-03    0.13591E-02         0.78696E-03    0.13590E-02
  5    4          -0.52237E-03   -0.13788E-02        -0.53895E-03   -0.13762E-02
  5    5           0.64999E-04    0.26350E-03         0.73625E-04    0.26529E-03
  6   -6          -0.45682E-05   -0.17983E-05        -0.48237E-05   -0.19550E-05
  6   -5          -0.55056E-05   -0.83317E-03        -0.58302E-05   -0.83176E-03
  6   -4           0.35139E+00   -0.96200E-05         0.35518E+00   -0.99801E-05
  6   -3          -0.98200E-05    0.62555E-03        -0.10782E-04    0.63148E-03
  6   -2          -0.85691E-05    0.73504E-05        -0.89077E-05    0.73423E-05
  6   -1           0.27124E-05   -0.12148E-03         0.35564E-05   -0.10989E-03
  6    0          -0.18782E+00    0.00000E+00        -0.18984E+00   -0.16884E-17
  6    1          -0.27124E-05   -0.12148E-03        -0.35564E-05   -0.10989E-03
  6    2          -0.85691E-05   -0.73504E-05        -0.89077E-05   -0.73423E-05
  6    3           0.98200E-05    0.62555E-03         0.10782E-04    0.63148E-03
  6    4           0.35139E+00    0.96200E-05         0.35518E+00    0.99801E-05
  6    5           0.55056E-05   -0.83317E-03         0.58302E-05   -0.83176E-03
  6    6          -0.45682E-05    0.17983E-05        -0.48237E-05    0.19550E-05
  7   -7           0.59358E-03   -0.11195E-03         0.59443E-03   -0.10376E-03
  7   -6           0.33855E-03    0.13537E-03         0.34134E-03    0.14319E-03
  7   -5          -0.25935E-03    0.47373E-03        -0.25032E-03    0.48635E-03
  7   -4          -0.50292E-03    0.54088E-03        -0.48148E-03    0.55264E-03
  7   -3           0.41021E-03    0.98388E-04         0.42359E-03    0.10604E-03
  7   -2           0.88256E-03   -0.33432E-03         0.88013E-03   -0.33534E-03
  7   -1           0.11993E-03   -0.26742E-03         0.94716E-04   -0.26463E-03
  7    0          -0.85392E-03    0.00000E+00        -0.85480E-03   -0.11416E-14
  7    1          -0.11993E-03   -0.26742E-03        -0.94716E-04   -0.26463E-03
  7    2           0.88256E-03    0.33432E-03         0.88013E-03    0.33534E-03
  7    3          -0.41021E-03    0.98388E-04        -0.42359E-03    0.10604E-03
  7    4          -0.50292E-03   -0.54088E-03        -0.48148E-03   -0.55264E-03
  7    5           0.25935E-03    0.47373E-03         0.25032E-03    0.48635E-03
  7    6           0.33855E-03   -0.13537E-03         0.34134E-03   -0.14319E-03
  7    7          -0.59358E-03   -0.11195E-03        -0.59443E-03   -0.10376E-03
  8   -8           0.10586E+00    0.54308E-05         0.10629E+00    0.53825E-05
  8   -7          -0.20891E-05    0.15507E-03        -0.20919E-05    0.16418E-03
  8   -6           0.24206E-05   -0.91475E-05         0.25713E-05   -0.85027E-05
  8   -5           0.18078E-05    0.12057E-02         0.21442E-05    0.12125E-02
  8   -4           0.69478E-01    0.19255E-05         0.69759E-01    0.24430E-05
  8   -3          -0.53974E-05    0.57099E-03        -0.49231E-05    0.58037E-03
  8   -2           0.39838E-06    0.40510E-05         0.21477E-07    0.36416E-05
  8   -1           0.81543E-05   -0.62347E-03         0.74250E-05   -0.63089E-03
  8    0           0.18477E+00    0.00000E+00         0.18552E+00    0.61849E-17
  8    1          -0.81543E-05   -0.62347E-03        -0.74250E-05   -0.63089E-03
  8    2           0.39838E-06   -0.40510E-05         0.21477E-07   -0.36416E-05
  8    3           0.53974E-05    0.57099E-03         0.49231E-05    0.58037E-03
  8    4           0.69478E-01   -0.19255E-05         0.69759E-01   -0.24430E-05
  8    5          -0.18078E-05    0.12057E-02        -0.21442E-05    0.12125E-02
  8    6           0.24206E-05    0.91475E-05         0.25713E-05    0.85027E-05
  8    7           0.20891E-05    0.15507E-03         0.20919E-05    0.16418E-03
  8    8           0.10586E+00   -0.54308E-05         0.10629E+00   -0.53825E-05
  9   -9           0.50637E-04   -0.21478E-03         0.58286E-04   -0.21693E-03
  9   -8           0.30384E-03   -0.31976E-03         0.30795E-03   -0.31583E-03
  9   -7          -0.41208E-03    0.24253E-04        -0.41876E-03    0.82074E-05
  9   -6          -0.12789E-02    0.48240E-03        -0.12878E-02    0.46276E-03
  9   -5          -0.92530E-03    0.10438E-03        -0.94323E-03    0.84998E-04
  9   -4           0.57043E-03   -0.20660E-03         0.55690E-03   -0.20432E-03
  9   -3           0.83604E-03   -0.24674E-03         0.84008E-03   -0.23822E-03
  9   -2           0.18337E-03   -0.47125E-03         0.19764E-03   -0.45888E-03
  9   -1          -0.35039E-03   -0.12997E-03        -0.34472E-03   -0.13136E-03
  9    0          -0.79188E-03    0.00000E+00        -0.80003E-03   -0.63278E-14
  9    1           0.35039E-03   -0.12997E-03         0.34472E-03   -0.13136E-03
  9    2           0.18337E-03    0.47125E-03         0.19764E-03    0.45888E-03
  9    3          -0.83604E-03   -0.24674E-03        -0.84008E-03   -0.23822E-03
  9    4           0.57043E-03    0.20660E-03         0.55690E-03    0.20432E-03
  9    5           0.92530E-03    0.10438E-03         0.94323E-03    0.84998E-04
  9    6          -0.12789E-02   -0.48240E-03        -0.12878E-02   -0.46276E-03
  9    7           0.41208E-03    0.24253E-04         0.41876E-03    0.82074E-05
  9    8           0.30384E-03    0.31976E-03         0.30795E-03    0.31583E-03
  9    9          -0.50637E-04   -0.21478E-03        -0.58286E-04   -0.21693E-03
 10  -10           0.35594E-05   -0.31159E-05         0.36053E-05   -0.35339E-05
 10   -9          -0.13593E-05    0.38599E-03        -0.81213E-06    0.35825E-03
 10   -8          -0.12434E+00   -0.20207E-04        -0.12491E+00   -0.21344E-04
 10   -7          -0.40644E-05   -0.19598E-03        -0.75332E-06   -0.29701E-03
 10   -6          -0.29656E-05   -0.34226E-04         0.27823E-06   -0.36299E-04
 10   -5          -0.22475E-04    0.11434E-03        -0.21564E-04    0.14269E-03
 10   -4          -0.10449E+00    0.12023E-04        -0.10497E+00    0.12264E-04
 10   -3           0.60784E-05   -0.46499E-03         0.32696E-05   -0.37200E-03
 10   -2           0.23285E-04    0.62676E-06         0.23935E-04    0.71700E-06
 10   -1           0.16563E-04   -0.21456E-03         0.19315E-04   -0.20229E-03
 10    0           0.10365E+00    0.00000E+00         0.10413E+00    0.60002E-16
 10    1          -0.16563E-04   -0.21456E-03        -0.19315E-04   -0.20229E-03
 10    2           0.23285E-04   -0.62676E-06         0.23935E-04   -0.71700E-06
 10    3          -0.60784E-05   -0.46499E-03        -0.32696E-05   -0.37200E-03
 10    4          -0.10449E+00   -0.12023E-04        -0.10497E+00   -0.12264E-04
 10    5           0.22475E-04    0.11434E-03         0.21564E-04    0.14269E-03
 10    6          -0.29656E-05    0.34226E-04         0.27823E-06    0.36299E-04
 10    7           0.40644E-05   -0.19598E-03         0.75332E-06   -0.29701E-03
 10    8          -0.12434E+00    0.20207E-04        -0.12491E+00    0.21344E-04
 10    9           0.13593E-05    0.38599E-03         0.81213E-06    0.35825E-03
 10   10           0.35594E-05    0.31159E-05         0.36053E-05    0.35339E-05
 11  -11          -0.45763E-03    0.38245E-03        -0.46066E-03    0.38655E-03
 11  -10          -0.41779E-03    0.21244E-03        -0.44667E-03    0.22554E-03
 11   -9          -0.16430E-03    0.10169E-03        -0.26094E-03    0.15899E-03
 11   -8          -0.92403E-03    0.14897E-02        -0.11179E-02    0.15773E-02
 11   -7          -0.16780E-02    0.14676E-02        -0.19185E-02    0.15916E-02
 11   -6          -0.71681E-03    0.10609E-02        -0.85345E-03    0.11293E-02
 11   -5           0.84713E-03   -0.26969E-03         0.90650E-03   -0.26626E-03
 11   -4           0.12296E-02   -0.66201E-03         0.14032E-02   -0.70504E-03
 11   -3           0.11531E-03   -0.39830E-03         0.20275E-03   -0.42858E-03
 11   -2          -0.14796E-02    0.73856E-04        -0.16036E-02    0.78981E-04
 11   -1          -0.14261E-02    0.69033E-03        -0.15456E-02    0.70086E-03
 11    0           0.14341E-02    0.00000E+00         0.15350E-02   -0.55695E-14
 11    1           0.14261E-02    0.69033E-03         0.15456E-02    0.70086E-03
 11    2          -0.14796E-02   -0.73856E-04        -0.16036E-02   -0.78981E-04
 11    3          -0.11531E-03   -0.39830E-03        -0.20275E-03   -0.42858E-03
 11    4           0.12296E-02    0.66201E-03         0.14032E-02    0.70504E-03
 11    5          -0.84713E-03   -0.26969E-03        -0.90650E-03   -0.26626E-03
 11    6          -0.71681E-03   -0.10609E-02        -0.85345E-03   -0.11293E-02
 11    7           0.16780E-02    0.14676E-02         0.19185E-02    0.15916E-02
 11    8          -0.92403E-03   -0.14897E-02        -0.11179E-02   -0.15773E-02
 11    9           0.16430E-03    0.10169E-03         0.26094E-03    0.15899E-03
 11   10          -0.41779E-03   -0.21244E-03        -0.44667E-03   -0.22554E-03
 11   11           0.45763E-03    0.38245E-03         0.46066E-03    0.38655E-03
 12  -12          -0.12742E+00   -0.10372E-04        -0.16137E+00   -0.10902E-04
 12  -11          -0.18284E-04    0.90112E-03        -0.19310E-04    0.87893E-03
 12  -10          -0.41364E-04   -0.38771E-05        -0.45520E-04   -0.86934E-05
 12   -9          -0.78983E-04   -0.53085E-03        -0.87705E-04   -0.91168E-03
 12   -8           0.18033E+00   -0.74974E-05         0.28665E+00   -0.16079E-04
 12   -7          -0.10406E-03    0.33772E-02        -0.11876E-03    0.38875E-02
 12   -6          -0.41326E-04    0.31473E-04        -0.49465E-04    0.35233E-04
 12   -5           0.43202E-04    0.24471E-02         0.45428E-04    0.27533E-02
 12   -4          -0.19944E+00   -0.38764E-05        -0.28060E+00   -0.25208E-05
 12   -3           0.15170E-04    0.95738E-03         0.21859E-04    0.87252E-03
 12   -2          -0.62439E-04   -0.13197E-04        -0.67463E-04   -0.15262E-04
 12   -1          -0.52024E-04   -0.20259E-02        -0.61070E-04   -0.21340E-02
 12    0          -0.13169E+00    0.00000E+00        -0.14487E+00    0.22485E-16
 12    1           0.52024E-04   -0.20259E-02         0.61070E-04   -0.21340E-02
 12    2          -0.62439E-04    0.13197E-04        -0.67463E-04    0.15262E-04
 12    3          -0.15170E-04    0.95738E-03        -0.21859E-04    0.87252E-03
 12    4          -0.19944E+00    0.38764E-05        -0.28060E+00    0.25208E-05
 12    5          -0.43202E-04    0.24471E-02        -0.45428E-04    0.27533E-02
 12    6          -0.41326E-04   -0.31473E-04        -0.49465E-04   -0.35233E-04
 12    7           0.10406E-03    0.33772E-02         0.11876E-03    0.38875E-02
 12    8           0.18033E+00    0.74974E-05         0.28665E+00    0.16079E-04
 12    9           0.78983E-04   -0.53085E-03         0.87705E-04   -0.91168E-03
 12   10          -0.41364E-04    0.38771E-05        -0.45520E-04    0.86934E-05
 12   11           0.18284E-04    0.90112E-03         0.19310E-04    0.87893E-03
 12   12          -0.12742E+00    0.10372E-04        -0.16137E+00    0.10902E-04

          multipole moments for atom type=    4

  l   m                   original                      plane wave
  0    0          -0.33226E+00    0.00000E+00         0.66998E+00   -0.46633E-17
  1   -1           0.00000E+00    0.85934E-04         0.48782E-15    0.67714E-04
  1    0           0.12153E-03    0.00000E+00         0.95762E-04   -0.29716E-15
  1    1           0.00000E+00    0.85934E-04         0.39588E-15    0.67714E-04
  2   -2           0.41137E-05    0.00000E+00         0.39844E-05   -0.45788E-17
  2   -1           0.00000E+00    0.91368E-03         0.35702E-17    0.10728E-02
  2    0          -0.33589E-05    0.00000E+00        -0.32532E-05    0.22590E-17
  2    1           0.00000E+00    0.91368E-03        -0.25013E-17    0.10728E-02
  2    2           0.41137E-05    0.00000E+00         0.39844E-05   -0.40367E-17
  3   -3           0.00000E+00   -0.79742E-03         0.16026E-15   -0.79213E-03
  3   -2           0.14613E-03    0.00000E+00         0.14249E-03   -0.33706E-15
  3   -1           0.00000E+00   -0.80252E-03        -0.36049E-15   -0.79381E-03
  3    0           0.15865E-02    0.00000E+00         0.15731E-02   -0.11174E-15
  3    1           0.00000E+00   -0.80252E-03        -0.29110E-15   -0.79381E-03
  3    2           0.14613E-03    0.00000E+00         0.14249E-03   -0.35093E-15
  3    3           0.00000E+00   -0.79742E-03         0.95209E-16   -0.79213E-03
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.27636E-17
  4   -3           0.00000E+00   -0.18920E-02        -0.15014E-16   -0.18727E-02
  4   -2           0.12263E-04    0.00000E+00         0.12181E-04   -0.38763E-18
  4   -1           0.00000E+00    0.71510E-03        -0.51442E-16    0.70782E-03
  4    0          -0.29490E+00    0.00000E+00        -0.29413E+00   -0.73066E-18
  4    1           0.00000E+00    0.71510E-03         0.51123E-16    0.70782E-03
  4    2           0.12263E-04    0.00000E+00         0.12181E-04   -0.28813E-17
  4    3           0.00000E+00   -0.18920E-02         0.12416E-16   -0.18727E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00   -0.39042E-17
  5   -5           0.00000E+00    0.35594E-03        -0.46357E-15    0.35356E-03
  5   -4          -0.64904E-03    0.00000E+00        -0.64805E-03    0.23504E-15
  5   -3           0.00000E+00   -0.30096E-03        -0.99080E-15   -0.30438E-03
  5   -2          -0.14430E-02    0.00000E+00        -0.14438E-02   -0.96115E-15
  5   -1           0.00000E+00   -0.16738E-02         0.47151E-15   -0.16760E-02
  5    0          -0.10154E-02    0.00000E+00        -0.10218E-02   -0.25210E-15
  5    1           0.00000E+00   -0.16738E-02         0.56172E-15   -0.16760E-02
  5    2          -0.14430E-02    0.00000E+00        -0.14438E-02   -0.92645E-15
  5    3           0.00000E+00   -0.30096E-03        -0.69937E-15   -0.30438E-03
  5    4          -0.64904E-03    0.00000E+00        -0.64805E-03    0.26106E-15
  5    5           0.00000E+00    0.35594E-03        -0.37336E-15    0.35356E-03
  6   -6          -0.29129E-05    0.00000E+00        -0.27408E-05    0.23210E-15
  6   -5           0.00000E+00   -0.82522E-03        -0.14939E-16   -0.82372E-03
  6   -4           0.35139E+00    0.00000E+00         0.35518E+00   -0.68866E-16
  6   -3           0.00000E+00    0.61462E-03         0.20422E-15    0.62049E-03
  6   -2          -0.19638E-05    0.00000E+00        -0.18479E-05    0.31338E-16
  6   -1           0.00000E+00   -0.14555E-03         0.38375E-16   -0.13424E-03
  6    0          -0.18782E+00    0.00000E+00        -0.18985E+00    0.12348E-16
  6    1           0.00000E+00   -0.14555E-03        -0.19088E-16   -0.13424E-03
  6    2          -0.19638E-05    0.00000E+00        -0.18479E-05   -0.35232E-16
  6    3           0.00000E+00    0.61462E-03        -0.20777E-15    0.62049E-03
  6    4           0.35139E+00    0.00000E+00         0.35518E+00    0.30610E-16
  6    5           0.00000E+00   -0.82522E-03         0.27887E-16   -0.82372E-03
  6    6          -0.29129E-05    0.00000E+00        -0.27408E-05   -0.24755E-15
  7   -7           0.00000E+00    0.50109E-03         0.17170E-14    0.49719E-03
  7   -6          -0.27435E-04    0.00000E+00        -0.27636E-04   -0.21985E-14
  7   -5           0.00000E+00    0.41054E-03         0.28731E-15    0.41977E-03
  7   -4          -0.29343E-03    0.00000E+00        -0.29101E-03    0.93557E-15
  7   -3           0.00000E+00    0.71214E-03         0.96924E-15    0.72456E-03
  7   -2          -0.55290E-03    0.00000E+00        -0.56923E-03   -0.15206E-14
  7   -1           0.00000E+00    0.10001E-02         0.80526E-15    0.10135E-02
  7    0          -0.17518E-02    0.00000E+00        -0.17698E-02    0.13033E-15
  7    1           0.00000E+00    0.10001E-02         0.68208E-15    0.10135E-02
  7    2          -0.55290E-03    0.00000E+00        -0.56923E-03   -0.15206E-14
  7    3           0.00000E+00    0.71214E-03         0.96924E-15    0.72456E-03
  7    4          -0.29343E-03    0.00000E+00        -0.29101E-03    0.86619E-15
  7    5           0.00000E+00    0.41054E-03         0.37520E-16    0.41977E-03
  7    6          -0.27435E-04    0.00000E+00        -0.27636E-04   -0.20874E-14
  7    7           0.00000E+00    0.50109E-03         0.17170E-14    0.49719E-03
  8   -8           0.10586E+00    0.00000E+00         0.10629E+00   -0.12362E-14
  8   -7           0.00000E+00    0.15662E-03         0.28930E-16    0.16523E-03
  8   -6           0.28174E-06    0.00000E+00         0.65122E-07   -0.59925E-16
  8   -5           0.00000E+00    0.12196E-02        -0.65674E-16    0.12253E-02
  8   -4           0.69473E-01    0.00000E+00         0.69753E-01    0.31507E-15
  8   -3           0.00000E+00    0.56940E-03         0.17734E-15    0.57873E-03
  8   -2          -0.16762E-04    0.00000E+00        -0.16497E-04   -0.16701E-15
  8   -1           0.00000E+00   -0.62754E-03         0.26431E-15   -0.63488E-03
  8    0           0.18475E+00    0.00000E+00         0.18549E+00   -0.66658E-16
  8    1           0.00000E+00   -0.62754E-03        -0.28517E-15   -0.63488E-03
  8    2          -0.16762E-04    0.00000E+00        -0.16497E-04    0.16562E-15
  8    3           0.00000E+00    0.56940E-03        -0.12971E-15    0.57873E-03
  8    4           0.69473E-01    0.00000E+00         0.69753E-01   -0.31030E-15
  8    5           0.00000E+00    0.12196E-02         0.15984E-15    0.12253E-02
  8    6           0.28174E-06    0.00000E+00         0.65122E-07    0.28546E-16
  8    7           0.00000E+00    0.15662E-03        -0.34849E-16    0.16523E-03
  8    8           0.10586E+00    0.00000E+00         0.10629E+00    0.11582E-14
  9   -9           0.00000E+00   -0.19200E-03         0.33771E-14   -0.19976E-03
  9   -8           0.35198E-03    0.00000E+00         0.36122E-03    0.29864E-14
  9   -7           0.00000E+00   -0.37990E-03         0.23877E-14   -0.37447E-03
  9   -6           0.34994E-03    0.00000E+00         0.34122E-03    0.69947E-15
  9   -5           0.00000E+00   -0.14361E-03        -0.36623E-14   -0.12936E-03
  9   -4           0.75237E-03    0.00000E+00         0.73011E-03   -0.14830E-14
  9   -3           0.00000E+00    0.34523E-04         0.27209E-14    0.21809E-04
  9   -2           0.65821E-03    0.00000E+00         0.65265E-03    0.57009E-14
  9   -1           0.00000E+00    0.10221E-02        -0.37326E-14    0.10050E-02
  9    0           0.64662E-04    0.00000E+00         0.53733E-04   -0.94449E-14
  9    1           0.00000E+00    0.10221E-02        -0.38020E-14    0.10050E-02
  9    2           0.65821E-03    0.00000E+00         0.65265E-03    0.58397E-14
  9    3           0.00000E+00    0.34523E-04         0.23878E-14    0.21809E-04
  9    4           0.75237E-03    0.00000E+00         0.73011E-03   -0.16495E-14
  9    5           0.00000E+00   -0.14361E-03        -0.37733E-14   -0.12936E-03
  9    6           0.34994E-03    0.00000E+00         0.34122E-03    0.63009E-15
  9    7           0.00000E+00   -0.37990E-03         0.21657E-14   -0.37447E-03
  9    8           0.35198E-03    0.00000E+00         0.36122E-03    0.33195E-14
  9    9           0.00000E+00   -0.19200E-03         0.35159E-14   -0.19976E-03
 10  -10           0.27660E-05    0.00000E+00         0.28193E-05   -0.25755E-15
 10   -9           0.00000E+00    0.39317E-03         0.10601E-15    0.36615E-03
 10   -8          -0.12434E+00    0.00000E+00        -0.12491E+00    0.10795E-14
 10   -7           0.00000E+00   -0.16212E-03         0.73874E-16   -0.26116E-03
 10   -6           0.15679E-04    0.00000E+00         0.15853E-04   -0.50889E-15
 10   -5           0.00000E+00    0.13048E-03         0.63411E-15    0.16022E-03
 10   -4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.49615E-15
 10   -3           0.00000E+00   -0.46749E-03        -0.50952E-15   -0.37553E-03
 10   -2          -0.10876E-05    0.00000E+00        -0.10835E-05   -0.50009E-15
 10   -1           0.00000E+00   -0.18478E-03        -0.26245E-15   -0.17249E-03
 10    0           0.10366E+00    0.00000E+00         0.10414E+00    0.11013E-15
 10    1           0.00000E+00   -0.18478E-03         0.35727E-15   -0.17249E-03
 10    2          -0.10876E-05    0.00000E+00        -0.10835E-05    0.53771E-15
 10    3           0.00000E+00   -0.46749E-03         0.38516E-15   -0.37553E-03
 10    4          -0.10446E+00    0.00000E+00        -0.10494E+00    0.26150E-15
 10    5           0.00000E+00    0.13048E-03        -0.54876E-15    0.16022E-03
 10    6           0.15679E-04    0.00000E+00         0.15853E-04    0.41875E-15
 10    7           0.00000E+00   -0.16212E-03         0.29416E-16   -0.26116E-03
 10    8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.12446E-14
 10    9           0.00000E+00    0.39317E-03        -0.42203E-16    0.36615E-03
 10   10           0.27660E-05    0.00000E+00         0.28193E-05    0.21938E-15
 11  -11           0.00000E+00   -0.39127E-03        -0.41665E-14   -0.39061E-03
 11  -10           0.60695E-04    0.00000E+00         0.80437E-04   -0.31858E-14
 11   -9           0.00000E+00   -0.11909E-03        -0.10810E-13   -0.84258E-04
 11   -8          -0.59183E-03    0.00000E+00        -0.63480E-03   -0.23601E-14
 11   -7           0.00000E+00   -0.75079E-03        -0.23947E-15   -0.77336E-03
 11   -6          -0.10861E-02    0.00000E+00        -0.11698E-02    0.44365E-14
 11   -5           0.00000E+00   -0.17198E-02        -0.46323E-14   -0.18445E-02
 11   -4          -0.13967E-03    0.00000E+00        -0.11500E-03   -0.20386E-14
 11   -3           0.00000E+00   -0.11465E-02        -0.51994E-14   -0.12240E-02
 11   -2           0.93243E-03    0.00000E+00         0.10273E-02    0.28437E-14
 11   -1           0.00000E+00   -0.22316E-03        -0.10939E-14   -0.25651E-03
 11    0           0.22937E-02    0.00000E+00         0.23989E-02   -0.36276E-14
 11    1           0.00000E+00   -0.22316E-03        -0.12604E-14   -0.25651E-03
 11    2           0.93243E-03    0.00000E+00         0.10273E-02    0.29824E-14
 11    3           0.00000E+00   -0.11465E-02        -0.55327E-14   -0.12240E-02
 11    4          -0.13967E-03    0.00000E+00        -0.11500E-03   -0.21496E-14
 11    5           0.00000E+00   -0.17198E-02        -0.37440E-14   -0.18445E-02
 11    6          -0.10861E-02    0.00000E+00        -0.11698E-02    0.48806E-14
 11    7           0.00000E+00   -0.75079E-03         0.31603E-15   -0.77336E-03
 11    8          -0.59183E-03    0.00000E+00        -0.63480E-03   -0.20271E-14
 11    9           0.00000E+00   -0.11909E-03        -0.12364E-13   -0.84258E-04
 11   10           0.60695E-04    0.00000E+00         0.80437E-04   -0.36300E-14
 11   11           0.00000E+00   -0.39127E-03        -0.39446E-14   -0.39061E-03
 12  -12          -0.12741E+00    0.00000E+00        -0.16136E+00    0.45401E-14
 12  -11           0.00000E+00    0.90438E-03        -0.52712E-15    0.88487E-03
 12  -10           0.80320E-05    0.00000E+00         0.74218E-05   -0.12884E-14
 12   -9           0.00000E+00   -0.52725E-03        -0.10952E-14   -0.89840E-03
 12   -8           0.18041E+00    0.00000E+00         0.28675E+00   -0.39112E-15
 12   -7           0.00000E+00    0.33319E-02        -0.15638E-14    0.38377E-02
 12   -6           0.18810E-04    0.00000E+00         0.21653E-04    0.11668E-14
 12   -5           0.00000E+00    0.23944E-02        -0.22505E-16    0.26868E-02
 12   -4          -0.19947E+00    0.00000E+00        -0.28064E+00   -0.49007E-15
 12   -3           0.00000E+00    0.96924E-03         0.87843E-15    0.88694E-03
 12   -2           0.54000E-04    0.00000E+00         0.66685E-04    0.12383E-14
 12   -1           0.00000E+00   -0.20156E-02         0.89802E-15   -0.21203E-02
 12    0          -0.13166E+00    0.00000E+00        -0.14484E+00    0.11157E-15
 12    1           0.00000E+00   -0.20156E-02         0.83491E-16   -0.21203E-02
 12    2           0.54000E-04    0.00000E+00         0.66685E-04   -0.11001E-14
 12    3           0.00000E+00    0.96924E-03        -0.13116E-14    0.88694E-03
 12    4          -0.19947E+00    0.00000E+00        -0.28064E+00    0.21947E-15
 12    5           0.00000E+00    0.23944E-02        -0.11745E-14    0.26868E-02
 12    6           0.18810E-04    0.00000E+00         0.21653E-04   -0.93306E-15
 12    7           0.00000E+00    0.33319E-02         0.81799E-15    0.38377E-02
 12    8           0.18041E+00    0.00000E+00         0.28675E+00    0.94980E-15
 12    9           0.00000E+00   -0.52725E-03         0.31641E-15   -0.89840E-03
 12   10           0.80320E-05    0.00000E+00         0.74218E-05    0.12147E-14
 12   11           0.00000E+00    0.90438E-03         0.47295E-15    0.88487E-03
 12   12          -0.12741E+00    0.00000E+00        -0.16136E+00   -0.46200E-14

          multipole moments for atom type=    5

  l   m                   original                      plane wave
  0    0          -0.33226E+00    0.00000E+00         0.66998E+00   -0.21214E-17
  1   -1           0.00000E+00   -0.25615E-04        -0.77455E-16   -0.25068E-04
  1    0          -0.36225E-04    0.00000E+00        -0.35452E-04   -0.65312E-15
  1    1           0.00000E+00   -0.25615E-04        -0.16202E-15   -0.25068E-04
  2   -2           0.21642E-05    0.00000E+00         0.20103E-05    0.23585E-17
  2   -1           0.00000E+00    0.90859E-03         0.36103E-17    0.10683E-02
  2    0          -0.17671E-05    0.00000E+00        -0.16414E-05    0.39695E-17
  2    1           0.00000E+00    0.90859E-03        -0.15938E-17    0.10683E-02
  2    2           0.21642E-05    0.00000E+00         0.20103E-05    0.37544E-17
  3   -3           0.00000E+00   -0.17568E-03        -0.18758E-14   -0.17144E-03
  3   -2           0.79593E-04    0.00000E+00         0.79537E-04    0.40331E-15
  3   -1           0.00000E+00   -0.23676E-03        -0.60603E-15   -0.23340E-03
  3    0           0.40145E-03    0.00000E+00         0.39381E-03   -0.62889E-15
  3    1           0.00000E+00   -0.23676E-03        -0.53665E-15   -0.23340E-03
  3    2           0.79593E-04    0.00000E+00         0.79537E-04    0.41025E-15
  3    3           0.00000E+00   -0.17568E-03        -0.19712E-14   -0.17144E-03
  4   -4          -0.17624E+00    0.00000E+00        -0.17579E+00    0.28749E-17
  4   -3           0.00000E+00   -0.18869E-02        -0.20124E-16   -0.18676E-02
  4   -2           0.39162E-05    0.00000E+00         0.37821E-05    0.20971E-17
  4   -1           0.00000E+00    0.71317E-03        -0.50654E-16    0.70588E-03
  4    0          -0.29490E+00    0.00000E+00        -0.29414E+00    0.76068E-17
  4    1           0.00000E+00    0.71317E-03         0.44078E-16    0.70588E-03
  4    2           0.39162E-05    0.00000E+00         0.37821E-05    0.13619E-17
  4    3           0.00000E+00   -0.18869E-02         0.12293E-16   -0.18676E-02
  4    4          -0.17624E+00    0.00000E+00        -0.17579E+00   -0.26003E-17
  5   -5           0.00000E+00   -0.38689E-03        -0.94172E-15   -0.38265E-03
  5   -4          -0.19696E-03    0.00000E+00        -0.19481E-03    0.67214E-15
  5   -3           0.00000E+00   -0.10870E-03         0.38478E-15   -0.10765E-03
  5   -2          -0.73745E-05    0.00000E+00        -0.74812E-05   -0.12979E-14
  5   -1           0.00000E+00   -0.36130E-03         0.69615E-15   -0.35756E-03
  5    0          -0.71160E-03    0.00000E+00        -0.70406E-03    0.94742E-15
  5    1           0.00000E+00   -0.36130E-03         0.84881E-15   -0.35756E-03
  5    2          -0.73745E-05    0.00000E+00        -0.74812E-05   -0.12979E-14
  5    3           0.00000E+00   -0.10870E-03         0.62765E-15   -0.10765E-03
  5    4          -0.19696E-03    0.00000E+00        -0.19481E-03    0.69035E-15
  5    5           0.00000E+00   -0.38689E-03        -0.84458E-15   -0.38265E-03
  6   -6          -0.18709E-05    0.00000E+00        -0.18687E-05    0.23280E-15
  6   -5           0.00000E+00   -0.82558E-03        -0.67244E-17   -0.82394E-03
  6   -4           0.35140E+00    0.00000E+00         0.35519E+00   -0.46509E-16
  6   -3           0.00000E+00    0.62400E-03         0.17953E-15    0.63006E-03
  6   -2          -0.12614E-05    0.00000E+00        -0.12599E-05    0.43667E-16
  6   -1           0.00000E+00   -0.13121E-03         0.15824E-16   -0.11941E-03
  6    0          -0.18783E+00    0.00000E+00        -0.18985E+00    0.21150E-16
  6    1           0.00000E+00   -0.13121E-03        -0.37302E-16   -0.11941E-03
  6    2          -0.12614E-05    0.00000E+00        -0.12599E-05   -0.45441E-16
  6    3           0.00000E+00    0.62400E-03        -0.17630E-15    0.63006E-03
  6    4           0.35140E+00    0.00000E+00         0.35519E+00    0.18435E-16
  6    5           0.00000E+00   -0.82558E-03         0.23829E-17   -0.82394E-03
  6    6          -0.18709E-05    0.00000E+00        -0.18687E-05   -0.24237E-15
  7   -7           0.00000E+00    0.34273E-03        -0.49568E-15    0.33856E-03
  7   -6          -0.37891E-05    0.00000E+00        -0.41649E-05   -0.15441E-15
  7   -5           0.00000E+00    0.11242E-04        -0.46007E-15    0.10619E-04
  7   -4          -0.26571E-03    0.00000E+00        -0.26355E-03    0.10538E-14
  7   -3           0.00000E+00    0.18038E-03         0.24751E-14    0.17814E-03
  7   -2          -0.40571E-04    0.00000E+00        -0.40751E-04   -0.37575E-14
  7   -1           0.00000E+00    0.35469E-03         0.20784E-15    0.35164E-03
  7    0          -0.63823E-03    0.00000E+00        -0.63085E-03   -0.88372E-15
  7    1           0.00000E+00    0.35469E-03         0.10202E-15    0.35164E-03
  7    2          -0.40571E-04    0.00000E+00        -0.40751E-04   -0.36742E-14
  7    3           0.00000E+00    0.18038E-03         0.26416E-14    0.17814E-03
  7    4          -0.26571E-03    0.00000E+00        -0.26355E-03    0.11093E-14
  7    5           0.00000E+00    0.11242E-04        -0.65436E-15    0.10619E-04
  7    6          -0.37891E-05    0.00000E+00        -0.41649E-05   -0.15442E-15
  7    7           0.00000E+00    0.34273E-03        -0.45405E-15    0.33856E-03
  8   -8           0.10586E+00    0.00000E+00         0.10629E+00   -0.12528E-14
  8   -7           0.00000E+00    0.15460E-03         0.47302E-16    0.16332E-03
  8   -6          -0.97939E-06    0.00000E+00        -0.88976E-06   -0.55144E-16
  8   -5           0.00000E+00    0.12143E-02        -0.10220E-15    0.12201E-02
  8   -4           0.69479E-01    0.00000E+00         0.69760E-01    0.26449E-15
  8   -3           0.00000E+00    0.56579E-03         0.10418E-15    0.57525E-03
  8   -2          -0.39632E-05    0.00000E+00        -0.37055E-05   -0.14679E-15
  8   -1           0.00000E+00   -0.62406E-03         0.29794E-15   -0.63151E-03
  8    0           0.18476E+00    0.00000E+00         0.18551E+00   -0.30420E-16
  8    1           0.00000E+00   -0.62406E-03        -0.28840E-15   -0.63151E-03
  8    2          -0.39632E-05    0.00000E+00        -0.37055E-05    0.16372E-15
  8    3           0.00000E+00    0.56579E-03        -0.15798E-15    0.57525E-03
  8    4           0.69479E-01    0.00000E+00         0.69760E-01   -0.32120E-15
  8    5           0.00000E+00    0.12143E-02         0.15844E-15    0.12201E-02
  8    6          -0.97939E-06    0.00000E+00        -0.88976E-06    0.70649E-16
  8    7           0.00000E+00    0.15460E-03        -0.52226E-16    0.16332E-03
  8    8           0.10586E+00    0.00000E+00         0.10629E+00    0.11781E-14
  9   -9           0.00000E+00    0.41139E-03         0.42475E-14    0.40726E-03
  9   -8           0.85333E-04    0.00000E+00         0.89573E-04    0.45230E-14
  9   -7           0.00000E+00    0.27022E-04         0.49107E-14    0.20119E-04
  9   -6           0.62412E-04    0.00000E+00         0.62784E-04   -0.26829E-15
  9   -5           0.00000E+00    0.72471E-04        -0.22097E-14    0.69115E-04
  9   -4           0.31341E-03    0.00000E+00         0.31670E-03   -0.17134E-14
  9   -3           0.00000E+00    0.13798E-03         0.25655E-14    0.13120E-03
  9   -2          -0.11203E-04    0.00000E+00        -0.11930E-04    0.44162E-14
  9   -1           0.00000E+00    0.38880E-03        -0.33892E-14    0.38833E-03
  9    0           0.68689E-03    0.00000E+00         0.67327E-03    0.90854E-15
  9    1           0.00000E+00    0.38880E-03        -0.32643E-14    0.38833E-03
  9    2          -0.11203E-04    0.00000E+00        -0.11930E-04    0.43607E-14
  9    3           0.00000E+00    0.13798E-03         0.24546E-14    0.13120E-03
  9    4           0.31341E-03    0.00000E+00         0.31670E-03   -0.17134E-14
  9    5           0.00000E+00    0.72471E-04        -0.25427E-14    0.69115E-04
  9    6           0.62412E-04    0.00000E+00         0.62784E-04   -0.46274E-16
  9    7           0.00000E+00    0.27022E-04         0.46332E-14    0.20119E-04
  9    8           0.85333E-04    0.00000E+00         0.89573E-04    0.43565E-14
  9    9           0.00000E+00    0.41139E-03         0.44696E-14    0.40726E-03
 10  -10           0.65193E-05    0.00000E+00         0.71648E-05   -0.17896E-15
 10   -9           0.00000E+00    0.39232E-03         0.11220E-15    0.36515E-03
 10   -8          -0.12434E+00    0.00000E+00        -0.12491E+00    0.10160E-14
 10   -7           0.00000E+00   -0.15220E-03         0.17013E-15   -0.25090E-03
 10   -6           0.97151E-05    0.00000E+00         0.10026E-04   -0.48953E-15
 10   -5           0.00000E+00    0.12567E-03         0.52747E-15    0.15534E-03
 10   -4          -0.10446E+00    0.00000E+00        -0.10494E+00   -0.40885E-15
 10   -3           0.00000E+00   -0.47428E-03        -0.58086E-15   -0.38214E-03
 10   -2           0.27786E-05    0.00000E+00         0.31813E-05   -0.56192E-15
 10   -1           0.00000E+00   -0.18789E-03        -0.36094E-15   -0.17531E-03
 10    0           0.10366E+00    0.00000E+00         0.10414E+00    0.44454E-16
 10    1           0.00000E+00   -0.18789E-03         0.30259E-15   -0.17531E-03
 10    2           0.27786E-05    0.00000E+00         0.31813E-05    0.50224E-15
 10    3           0.00000E+00   -0.47428E-03         0.30645E-15   -0.38214E-03
 10    4          -0.10446E+00    0.00000E+00        -0.10494E+00    0.37872E-15
 10    5           0.00000E+00    0.12567E-03        -0.67773E-15    0.15534E-03
 10    6           0.97151E-05    0.00000E+00         0.10026E-04    0.51151E-15
 10    7           0.00000E+00   -0.15220E-03        -0.25456E-16   -0.25090E-03
 10    8          -0.12434E+00    0.00000E+00        -0.12491E+00   -0.12521E-14
 10    9           0.00000E+00    0.39232E-03        -0.15292E-16    0.36515E-03
 10   10           0.65193E-05    0.00000E+00         0.71648E-05    0.13199E-15
 11  -11           0.00000E+00   -0.82569E-03        -0.49598E-14   -0.82657E-03
 11  -10           0.10574E-04    0.00000E+00         0.10002E-04   -0.86746E-14
 11   -9           0.00000E+00   -0.54212E-03         0.63718E-14   -0.53635E-03
 11   -8           0.13230E-03    0.00000E+00         0.13419E-03   -0.10331E-14
 11   -7           0.00000E+00   -0.63021E-03        -0.74200E-15   -0.62723E-03
 11   -6          -0.22498E-04    0.00000E+00        -0.22957E-04   -0.30950E-15
 11   -5           0.00000E+00   -0.48147E-03        -0.37821E-14   -0.47829E-03
 11   -4           0.12923E-04    0.00000E+00         0.19047E-04   -0.70387E-14
 11   -3           0.00000E+00   -0.45096E-03        -0.58956E-15   -0.45056E-03
 11   -2           0.39887E-04    0.00000E+00         0.39260E-04    0.39519E-14
 11   -1           0.00000E+00   -0.55347E-03        -0.33833E-14   -0.55510E-03
 11    0           0.20467E-02    0.00000E+00         0.20414E-02   -0.61183E-14
 11    1           0.00000E+00   -0.55347E-03        -0.32446E-14   -0.55510E-03
 11    2           0.39887E-04    0.00000E+00         0.39260E-04    0.35358E-14
 11    3           0.00000E+00   -0.45096E-03        -0.11450E-14   -0.45056E-03
 11    4           0.12923E-04    0.00000E+00         0.19047E-04   -0.72052E-14
 11    5           0.00000E+00   -0.48147E-03        -0.38930E-14   -0.47829E-03
 11    6          -0.22498E-04    0.00000E+00        -0.22957E-04   -0.97549E-15
 11    7           0.00000E+00   -0.63021E-03         0.20214E-15   -0.62723E-03
 11    8           0.13230E-03    0.00000E+00         0.13419E-03   -0.47800E-15
 11    9           0.00000E+00   -0.54212E-03         0.54837E-14   -0.53635E-03
 11   10           0.10574E-04    0.00000E+00         0.10002E-04   -0.93406E-14
 11   11           0.00000E+00   -0.82569E-03        -0.45159E-14   -0.82657E-03
 12  -12          -0.12739E+00    0.00000E+00        -0.16133E+00    0.44389E-14
 12  -11           0.00000E+00    0.89943E-03        -0.28094E-15    0.88049E-03
 12  -10           0.20231E-04    0.00000E+00         0.20573E-04   -0.13133E-14
 12   -9           0.00000E+00   -0.52177E-03        -0.11293E-14   -0.89331E-03
 12   -8           0.18046E+00    0.00000E+00         0.28680E+00   -0.44539E-15
 12   -7           0.00000E+00    0.33535E-02        -0.16551E-14    0.38695E-02
 12   -6           0.16892E-04    0.00000E+00         0.17017E-04    0.10031E-14
 12   -5           0.00000E+00    0.24250E-02        -0.15741E-15    0.27274E-02
 12   -4          -0.19951E+00    0.00000E+00        -0.28068E+00   -0.36748E-15
 12   -3           0.00000E+00    0.97226E-03         0.95465E-15    0.89200E-03
 12   -2           0.16218E-04    0.00000E+00         0.15862E-04    0.14052E-14
 12   -1           0.00000E+00   -0.20322E-02         0.85632E-15   -0.21434E-02
 12    0          -0.13164E+00    0.00000E+00        -0.14482E+00    0.27925E-16
 12    1           0.00000E+00   -0.20322E-02         0.84974E-17   -0.21434E-02
 12    2           0.16218E-04    0.00000E+00         0.15862E-04   -0.91753E-15
 12    3           0.00000E+00    0.97226E-03        -0.12814E-14    0.89200E-03
 12    4          -0.19951E+00    0.00000E+00        -0.28068E+00    0.31778E-15
 12    5           0.00000E+00    0.24250E-02        -0.11532E-14    0.27274E-02
 12    6           0.16892E-04    0.00000E+00         0.17017E-04   -0.97811E-15
 12    7           0.00000E+00    0.33535E-02         0.74026E-15    0.38695E-02
 12    8           0.18046E+00    0.00000E+00         0.28680E+00    0.97185E-15
 12    9           0.00000E+00   -0.52177E-03         0.41178E-15   -0.89331E-03
 12   10           0.20231E-04    0.00000E+00         0.20573E-04    0.11092E-14
 12   11           0.00000E+00    0.89943E-03         0.31055E-15    0.88049E-03
 12   12          -0.12739E+00    0.00000E+00        -0.16133E+00   -0.47723E-14

          integral of pseudo charge density inside the slab=       -0.000000   0.000000

     coulomb potential in the interstitial region:

          density-coulomb potential integrals


          interstitial :                   2.7826212986E+00

          muffin tin spheres :            -2.7833005155E+03

          total density-coulomb potenti    -2780.5178942082

          density-effective potential integrals for spin  1


          interstitial :                  -4.2314470366E-01

          muffin tin spheres :            -2.9671110239E+03

          total density-effective poten   -2.9675341686E+03

          charge density-energy density integrals


          interstitial :                  -2.4596551985E+00

          muffin tin spheres :            -1.3914043331E+02

          total charge density-energy d   -1.4160008851E+02

 Updated energy parameters for spin:            1
  Atom    1 3s branch from -3.49 to  0.91 htr. ; e_l =  0.0792
  Atom    1 3p branch from -2.10 to  1.31 htr. ; e_l =  0.2425
  Atom    1 3d branch from -9.99 to  1.68 htr. ; e_l =  0.4257
  Atom    1 4f branch from -9.99 to  3.24 htr. ; e_l =  0.5954
  Atom    2 3s branch from -3.49 to  0.91 htr. ; e_l =  0.0792
  Atom    2 3p branch from -2.10 to  1.31 htr. ; e_l =  0.2425
  Atom    2 3d branch from -9.99 to  1.68 htr. ; e_l =  0.4257
  Atom    2 4f branch from -9.99 to  3.24 htr. ; e_l =  0.5954
  Atom    3 3s branch from -3.49 to  0.91 htr. ; e_l =  0.0792
  Atom    3 3p branch from -2.10 to  1.31 htr. ; e_l =  0.2425
  Atom    3 3d branch from -9.99 to  1.68 htr. ; e_l =  0.4257
  Atom    3 4f branch from -9.99 to  3.24 htr. ; e_l =  0.5954
  Atom    4 3s branch from -3.49 to  0.91 htr. ; e_l =  0.0792
  Atom    4 3p branch from -2.10 to  1.31 htr. ; e_l =  0.2425
  Atom    4 3d branch from -9.99 to  1.68 htr. ; e_l =  0.4257
  Atom    4 4f branch from -9.99 to  3.24 htr. ; e_l =  0.5954
  Atom    5 3s branch from -3.49 to  0.91 htr. ; e_l =  0.0792
  Atom    5 3p branch from -2.10 to  1.31 htr. ; e_l =  0.2425
  Atom    5 3d branch from -9.99 to  1.68 htr. ; e_l =  0.4257
  Atom    5 4f branch from -9.99 to  3.24 htr. ; e_l =  0.5954

              basis set size:
      jsp    ikpt     nv      LOs  overall
       1       1     966       0     966
       1       2     978       0     978
       1       3     972       0     972
       1       4     972       0     972
       1       5     978       0     978
       1       6     960       0     960
       1       7     971       0     971
       1       8     974       0     974
       1       9     972       0     972
       1      10     971       0     971
       1      11     974       0     974
       1      12     974       0     974
       1      13     972       0     972
       1      14     974       0     974
       1      15     960       0     960
       1      16     953       0     953
       1      17     960       0     960
       1      18     974       0     974
       1      19     971       0     971
       1      20     960       0     960


 fermi energy and band-weighting factors:
at   0.37500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.087388   -0.026147    0.093987    0.094069    0.094152    0.113315    0.113396    0.113476
    0.211897    0.211984    0.212070    0.306565    0.306672    0.306777    0.327699    0.354218
    0.354290    0.354358    0.485592
at   0.12500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.087386    0.014272    0.034273    0.054370    0.054371    0.094157    0.188112    0.188114
    0.211527    0.250283    0.250285    0.278974    0.278975    0.288866    0.304625    0.304625
    0.397207    0.397209    0.428628
at   0.12500   0.50000   0.50000   k-weight:    0.031250
   19 eigenvalues :
   -0.056672   -0.016025    0.004200    0.044369    0.044369    0.084233    0.216843    0.216845
    0.255347    0.255349    0.274817    0.308310    0.308315    0.313088    0.313091    0.351246
    0.351929    0.351933    0.368251
at   0.62500   0.37500   0.37500   k-weight:    0.031250
   19 eigenvalues :
   -0.056676   -0.036300    0.004186    0.064253    0.064254    0.162295    0.162295    0.182178
    0.201941    0.201941    0.217405    0.310354    0.332021    0.332021    0.355077    0.393149
    0.400442    0.400447    0.422813
at   0.37500   0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.087386    0.014275    0.034268    0.054313    0.054431    0.094155    0.188061    0.188162
    0.211533    0.250219    0.250350    0.278905    0.279042    0.288871    0.304591    0.304653
    0.397160    0.397256    0.428628
at   0.12500   0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.097667    0.004200    0.044375    0.103471    0.103586    0.123578    0.123694    0.163339
    0.163457    0.178480    0.241124    0.269161    0.279798    0.299308    0.342773    0.342926
    0.370590    0.370738    0.459029
at   0.12500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.077128   -0.016013    0.024316    0.044285    0.103968    0.123243    0.143237    0.182470
    0.197632    0.221211    0.239915    0.291176    0.298336    0.312650    0.336692    0.362235
    0.388530    0.407574    0.420449
at   0.62500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.046480   -0.026145   -0.005909    0.014261    0.094068    0.133529    0.152663    0.191474
    0.226997    0.246063    0.265164    0.284364    0.319720    0.339342    0.356612    0.360682
    0.377370    0.394787    0.398707
at   0.37500   0.00000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.056672   -0.016024    0.004200    0.044311    0.044429    0.084231    0.216795    0.216898
    0.255281    0.255396    0.274820    0.308285    0.308356    0.313006    0.313174    0.351232
    0.351892    0.351979    0.368256
at   0.12500  -0.12500   0.37500   k-weight:    0.062500
   19 eigenvalues :
   -0.077128   -0.016013    0.024314    0.044287    0.103967    0.123244    0.143242    0.182463
    0.197626    0.221210    0.239918    0.291184    0.298338    0.312651    0.336690    0.362222
    0.388532    0.407585    0.420445
at   0.12500   0.00000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.066891   -0.046478    0.054277    0.074155    0.074272    0.133006    0.133120    0.152544
    0.192638    0.249951    0.250078    0.269340    0.269473    0.326299    0.372912    0.373022
    0.384217    0.392158    0.440298
at   0.37500   0.12500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.046478   -0.026149   -0.005906    0.014262    0.094067    0.133530    0.152664    0.191471
    0.226997    0.246059    0.265162    0.284363    0.319728    0.339343    0.356605    0.360681
    0.377372    0.394796    0.398708
at   0.37500   0.37500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.056675   -0.036301    0.004185    0.064196    0.064313    0.162239    0.162353    0.182171
    0.201879    0.201996    0.217414    0.310358    0.331937    0.332109    0.355077    0.393149
    0.400394    0.400500    0.422743
at   0.12500   0.37500   0.62500   k-weight:    0.062500
   19 eigenvalues :
   -0.046477   -0.026147   -0.005912    0.014264    0.094069    0.133528    0.152666    0.191471
    0.226994    0.246063    0.265158    0.284362    0.319731    0.339349    0.356606    0.360680
    0.377364    0.394784    0.398720
at   0.37500   0.25000   0.25000   k-weight:    0.031250
   19 eigenvalues :
   -0.097668    0.004200    0.044375    0.103526    0.103528    0.123634    0.123635    0.163402
    0.163402    0.178477    0.241127    0.269176    0.279797    0.299291    0.342860    0.342861
    0.370653    0.370653    0.459041
at   0.12500   0.12500   0.12500   k-weight:    0.031250
   19 eigenvalues :
   -0.118293    0.064376    0.103959    0.104040    0.104123    0.143732    0.143820    0.143898
    0.159121    0.159190    0.159264    0.182970    0.250478    0.250551    0.250626    0.423997
    0.424104    0.424210    0.489216
at   0.12500   0.25000   0.25000   k-weight:    0.031250
   19 eigenvalues :
   -0.107969    0.034372    0.074316    0.074317    0.093645    0.113890    0.153574    0.168840
    0.168843    0.192634    0.192637    0.231557    0.260304    0.260304    0.333927    0.360626
    0.360628    0.433616    0.449730
at   0.37500   0.50000   0.50000   k-weight:    0.031250
   19 eigenvalues :
   -0.066893   -0.046476    0.054278    0.074211    0.074212    0.133063    0.133063    0.152540
    0.192641    0.250019    0.250020    0.269409    0.269409    0.326303    0.372963    0.372963
    0.384211    0.392156    0.440299
at   0.37500   0.25000   0.50000   k-weight:    0.062500
   19 eigenvalues :
   -0.077129   -0.016012    0.024315    0.044286    0.103966    0.123242    0.143238    0.182470
    0.197625    0.221213    0.239928    0.291170    0.298339    0.312659    0.336690    0.362217
    0.388538    0.407582    0.420445
at   0.12500   0.00000   0.25000   k-weight:    0.062500
   19 eigenvalues :
   -0.107969    0.034372    0.074257    0.074374    0.093650    0.113886    0.153573    0.168795
    0.168896    0.192571    0.192693    0.231557    0.260248    0.260357    0.333926    0.360579
    0.360681    0.433618    0.449682

FERMIE:
          first approx. to ef    (T=0)  :   0.284362 htr   (energy of the highest occ. eigenvalue)
          number of occ. states  (T=0)  :        243
          first approx. to seigv (T=0)  :   2.960727 htr
          sum of weights of occ. states :  12.031250
          sum of semicore charge        :   0.000000 e



FERHIS:  Fermi-Energy by histogram:

          bandgap                     :   0.000001 htr
          charge neutrality (T=0)     :   0.062500    (zero if the highest occ. eigenvalue is "entirely" occupied)

     EF_NEWTON:  Adjust Fermi-Energy by Newton-Method.

               Number of iterations needed  :   5
               The error in the weight is   :  0.93259E-14
               The error in ef is           : -0.24943E-15 htr


     -->  new fermi energy            :   0.282992 htr
          valence charge              :  24.000000 e
          actual charge blw ef-8kt    :  23.375000 e
          actual charge blw ef+8kt    :  24.000000 e
          number of occ. states       :       250
          sum of the valence weights  :   12.000000
          entropy         :   0.257920 *kb htr/K =   0.00000 htr/K

          sum of val. single particle energies:         2.9430274060 htr



          valence density: spin= 1


 wavefunction parameters for atom type    1:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07917        3.7080513E-01  -1.8131042E-01    2       -3.5047737E-01  -6.9162492E-01    2   2.1610038E-01   3.2000326E-01
  1   0.24248       -4.3432487E-01   8.8825785E-02    1        2.9194461E-01   6.7709663E-01    2   1.5126536E-01   3.2001211E-01
  2   0.42569        5.0608075E-01   7.5220201E-02    0       -2.5109831E-01  -6.6965358E-01    1   1.1758126E-01   3.2001112E-01
  3   0.59536        6.5506774E-01   4.5151392E-01    0       -1.3505301E-01  -5.8160062E-01    1   2.5533088E-02   3.2000949E-01
  4   0.59536        7.6978322E-01   9.3981930E-01    0       -9.0530868E-02  -5.2623462E-01    1   9.4342271E-03   3.2000392E-01
  5   0.59536        8.6089128E-01   1.4590659E+00    0       -6.7622321E-02  -4.8631288E-01    1   4.5182834E-03   3.1999709E-01
  6   0.59536        9.3961958E-01   2.0139851E+00    0       -5.3473781E-02  -4.5516753E-01    1   2.4861011E-03   3.1998892E-01
  7   0.59536        1.0103578E+00   2.6048193E+00    0       -4.3854360E-02  -4.2976072E-01    1   1.4962935E-03   3.1997939E-01
  8   0.59536        1.0753474E+00   3.2306636E+00    0       -3.6903756E-02  -4.0841883E-01    1   9.6006578E-04   3.1996850E-01
  9   0.59536        1.1359179E+00   3.8903062E+00    0       -3.1662409E-02  -3.9010978E-01    1   6.4661070E-04   3.1995623E-01
 10   0.59536        1.1929374E+00   4.5824935E+00    0       -2.7581700E-02  -3.7414834E-01    1   4.5249123E-04   3.1994258E-01
 11   0.59536        1.2470119E+00   5.3060210E+00    0       -2.4324382E-02  -3.6005538E-01    1   3.2666345E-04   3.1992767E-01
 12   0.59536        1.2985859E+00   6.0597629E+00    0       -2.1671360E-02  -3.4748154E-01    1   2.4201213E-04   3.1991134E-01


 wavefunction parameters for atom type    2:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07917        3.7080459E-01  -1.8131100E-01    2       -3.5047792E-01  -6.9162509E-01    2   2.1610108E-01   3.2000326E-01
  1   0.24248       -4.3432434E-01   8.8826552E-02    1        2.9194512E-01   6.7709683E-01    2   1.5126591E-01   3.2001211E-01
  2   0.42570        5.0608026E-01   7.5219358E-02    0       -2.5109880E-01  -6.6965388E-01    1   1.1758177E-01   3.2001112E-01
  3   0.59536        6.5506755E-01   4.5151337E-01    0       -1.3505311E-01  -5.8160075E-01    1   2.5533137E-02   3.2000949E-01
  4   0.59536        7.6978312E-01   9.3981890E-01    0       -9.0530905E-02  -5.2623469E-01    1   9.4342370E-03   3.2000392E-01
  5   0.59536        8.6089121E-01   1.4590656E+00    0       -6.7622338E-02  -4.8631292E-01    1   4.5182864E-03   3.1999709E-01
  6   0.59536        9.3961953E-01   2.0139849E+00    0       -5.3473790E-02  -4.5516756E-01    1   2.4861022E-03   3.1998892E-01
  7   0.59536        1.0103577E+00   2.6048191E+00    0       -4.3854365E-02  -4.2976074E-01    1   1.4962940E-03   3.1997939E-01
  8   0.59536        1.0753474E+00   3.2306634E+00    0       -3.6903760E-02  -4.0841884E-01    1   9.6006601E-04   3.1996850E-01
  9   0.59536        1.1359179E+00   3.8903060E+00    0       -3.1662411E-02  -3.9010979E-01    1   6.4661082E-04   3.1995623E-01
 10   0.59536        1.1929374E+00   4.5824934E+00    0       -2.7581702E-02  -3.7414834E-01    1   4.5249130E-04   3.1994258E-01
 11   0.59536        1.2470119E+00   5.3060209E+00    0       -2.4324383E-02  -3.6005539E-01    1   3.2666349E-04   3.1992767E-01
 12   0.59536        1.2985859E+00   6.0597628E+00    0       -2.1671361E-02  -3.4748154E-01    1   2.4201215E-04   3.1991134E-01


 wavefunction parameters for atom type    3:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080380E-01  -1.8131189E-01    2       -3.5047872E-01  -6.9162533E-01    2   2.1610209E-01   3.2000326E-01
  1   0.24248       -4.3432355E-01   8.8827731E-02    1        2.9194587E-01   6.7709712E-01    2   1.5126670E-01   3.2001211E-01
  2   0.42570        5.0607952E-01   7.5218039E-02    0       -2.5109952E-01  -6.6965431E-01    1   1.1758252E-01   3.2001112E-01
  3   0.59537        6.5506724E-01   4.5151246E-01    0       -1.3505327E-01  -5.8160095E-01    1   2.5533210E-02   3.2000949E-01
  4   0.59537        7.6978295E-01   9.3981824E-01    0       -9.0530964E-02  -5.2623480E-01    1   9.4342524E-03   3.2000392E-01
  5   0.59537        8.6089111E-01   1.4590651E+00    0       -6.7622365E-02  -4.8631299E-01    1   4.5182911E-03   3.1999709E-01
  6   0.59537        9.3961946E-01   2.0139845E+00    0       -5.3473804E-02  -4.5516760E-01    1   2.4861040E-03   3.1998892E-01
  7   0.59537        1.0103577E+00   2.6048187E+00    0       -4.3854374E-02  -4.2976077E-01    1   1.4962948E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306631E+00    0       -3.6903765E-02  -4.0841886E-01    1   9.6006639E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903058E+00    0       -3.1662414E-02  -3.9010981E-01    1   6.4661102E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581704E-02  -3.7414835E-01    1   4.5249141E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060207E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666355E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201219E-04   3.1991134E-01


 wavefunction parameters for atom type    4:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080356E-01  -1.8131216E-01    2       -3.5047896E-01  -6.9162541E-01    2   2.1610239E-01   3.2000326E-01
  1   0.24249       -4.3432331E-01   8.8828086E-02    1        2.9194609E-01   6.7709721E-01    2   1.5126694E-01   3.2001211E-01
  2   0.42570        5.0607930E-01   7.5217640E-02    0       -2.5109974E-01  -6.6965444E-01    1   1.1758275E-01   3.2001112E-01
  3   0.59537        6.5506714E-01   4.5151219E-01    0       -1.3505332E-01  -5.8160101E-01    1   2.5533233E-02   3.2000949E-01
  4   0.59537        7.6978290E-01   9.3981804E-01    0       -9.0530982E-02  -5.2623483E-01    1   9.4342570E-03   3.2000392E-01
  5   0.59537        8.6089107E-01   1.4590649E+00    0       -6.7622374E-02  -4.8631301E-01    1   4.5182925E-03   3.1999709E-01
  6   0.59537        9.3961944E-01   2.0139843E+00    0       -5.3473809E-02  -4.5516761E-01    1   2.4861046E-03   3.1998892E-01
  7   0.59537        1.0103576E+00   2.6048186E+00    0       -4.3854376E-02  -4.2976078E-01    1   1.4962950E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306630E+00    0       -3.6903767E-02  -4.0841887E-01    1   9.6006650E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903057E+00    0       -3.1662415E-02  -3.9010981E-01    1   6.4661108E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581705E-02  -3.7414836E-01    1   4.5249144E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060206E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666357E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201220E-04   3.1991134E-01


 wavefunction parameters for atom type    5:
                               radial function                                energy derivative
  l    energy            value        derivative    nodes          value        derivative    nodes       norm        wronskian
  0   0.07918        3.7080372E-01  -1.8131197E-01    2       -3.5047880E-01  -6.9162536E-01    2   2.1610219E-01   3.2000326E-01
  1   0.24248       -4.3432347E-01   8.8827841E-02    1        2.9194595E-01   6.7709715E-01    2   1.5126679E-01   3.2001211E-01
  2   0.42570        5.0607945E-01   7.5217918E-02    0       -2.5109960E-01  -6.6965436E-01    1   1.1758260E-01   3.2001112E-01
  3   0.59537        6.5506721E-01   4.5151239E-01    0       -1.3505329E-01  -5.8160097E-01    1   2.5533218E-02   3.2000949E-01
  4   0.59537        7.6978293E-01   9.3981819E-01    0       -9.0530970E-02  -5.2623481E-01    1   9.4342538E-03   3.2000392E-01
  5   0.59537        8.6089110E-01   1.4590651E+00    0       -6.7622368E-02  -4.8631300E-01    1   4.5182915E-03   3.1999709E-01
  6   0.59537        9.3961945E-01   2.0139844E+00    0       -5.3473806E-02  -4.5516760E-01    1   2.4861042E-03   3.1998892E-01
  7   0.59537        1.0103577E+00   2.6048187E+00    0       -4.3854374E-02  -4.2976077E-01    1   1.4962948E-03   3.1997939E-01
  8   0.59537        1.0753473E+00   3.2306631E+00    0       -3.6903765E-02  -4.0841886E-01    1   9.6006642E-04   3.1996850E-01
  9   0.59537        1.1359179E+00   3.8903058E+00    0       -3.1662415E-02  -3.9010981E-01    1   6.4661103E-04   3.1995623E-01
 10   0.59537        1.1929374E+00   4.5824931E+00    0       -2.7581704E-02  -3.7414835E-01    1   4.5249141E-04   3.1994258E-01
 11   0.59537        1.2470119E+00   5.3060206E+00    0       -2.4324385E-02  -3.6005540E-01    1   3.2666356E-04   3.1992767E-01
 12   0.59537        1.2985859E+00   6.0597626E+00    0       -2.1671362E-02  -3.4748155E-01    1   2.4201219E-04   3.1991134E-01

     l-like charge
     atom     s        p        d        f        total
 -->  1    0.82541  0.82012  0.16630  0.01108    1.82379
 -->  2    0.82541  0.82010  0.16630  0.01108    1.82377
 -->  3    0.82540  0.82008  0.16629  0.01108    1.82374
 -->  4    0.82540  0.82007  0.16629  0.01108    1.82373
 -->  5    0.82540  0.82007  0.16629  0.01108    1.82373

 FORCES: EQUATION A8 FOR ATOM TYPE   1
 FX_A8=  0.000000 -0.000000 FY_A8= -0.000882  0.000000 FZ_A8= -0.000882  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   2
 FX_A8=  0.000000  0.000000 FY_A8=  0.000553  0.000000 FZ_A8=  0.000553  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   3
 FX_A8=  0.000304  0.000000 FY_A8= -0.000046 -0.000000 FZ_A8=  0.000247  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   4
 FX_A8=  0.000000 -0.000000 FY_A8= -0.000066  0.000000 FZ_A8= -0.000066  0.000000
 FORCES: EQUATION A8 FOR ATOM TYPE   5
 FX_A8=  0.000000  0.000000 FY_A8= -0.000009  0.000000 FZ_A8= -0.000009  0.000000

 If this was a serial calculation, the A12 force component would be written out here. In parallel it holds no meaning.

 If this was a serial calculation, the A21 force component would be written out here. In parallel it holds no meaning.

          total charge for spin  1=   24.000000
          interst. charge =       9.410047
          mt charge=              1.823790    1.823766    1.823735    1.823726

          mt charge=              1.823731

          total charge  =   24.000000


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    1  (spin 1)
          kinetic energy=  0.239028863058E+03     sum of the eigenvalues= -0.129193451672E+03
          0.00159165  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    2  (spin 1)
          kinetic energy=  0.239028878006E+03     sum of the eigenvalues= -0.129193463033E+03
          0.00159164  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    3  (spin 1)
          kinetic energy=  0.239028892782E+03     sum of the eigenvalues= -0.129193474915E+03
          0.00159163  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    4  (spin 1)
          kinetic energy=  0.239028897299E+03     sum of the eigenvalues= -0.129193476696E+03
          0.00159163  electrons lost from core.


          z= 13.     r(1)=  0.237552E-04     dx= 0.014000     m.t.index= 827
               n    l     j    energy       weight
               1.   0.   0.5  -54.8118      2.0000
               2.   0.   0.5   -3.4880      2.0000
               2.   1.   0.5   -2.1098      2.0000
               2.   1.   1.5   -2.0936      4.0000
          atom type    5  (spin 1)
          kinetic energy=  0.239028895165E+03     sum of the eigenvalues= -0.129193473589E+03
          0.00159163  electrons lost from core.

          total charge for spin  1=  104.000000
          interst. charge =       9.422407
          mt charge=             11.822245   11.822221   11.822190   11.822181

          mt charge=             11.822186

          total charge  =  104.000000

          zc=   104.000000     qfix=    1.000000



     t o t a l  e n e r g y

          sum of eigenvalues =             -1030.6047372430

          density-coulomb potential int    -2780.5178942082

          density-effective potential i    -2967.5341686200

          charge density-ex.-corr.energ     -141.6000885108

 FORCES: EQUATION A3 FOR ATOM TYPE   1
 FX_A3=  0.000000  0.000000 FY_A3=  0.001497  0.000000 FZ_A3=  0.001497  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   2
 FX_A3=  0.000000  0.000000 FY_A3= -0.000284  0.000000 FZ_A3= -0.000284  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   3
 FX_A3= -0.000020  0.000000 FY_A3= -0.000236  0.000000 FZ_A3= -0.000254  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   4
 FX_A3=  0.000000  0.000000 FY_A3= -0.000085  0.000000 FZ_A3= -0.000085  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   5
 FX_A3=  0.000000  0.000000 FY_A3= -0.000149  0.000000 FZ_A3= -0.000149  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   1
 FX_IS= -0.000000  0.000000 FY_IS=  0.000003 -0.000000 FZ_IS=  0.000003 -0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   1
 FX_MT=  0.000000  0.000000 FY_MT=  0.000000  0.000000 FZ_MT=  0.000001  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   2
 FX_IS=  0.000000 -0.000000 FY_IS= -0.000002 -0.000000 FZ_IS= -0.000002 -0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   2
 FX_MT=  0.000000  0.000000 FY_MT= -0.000000 -0.000000 FZ_MT= -0.000000 -0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   3
 FX_IS= -0.000001 -0.000000 FY_IS=  0.000000 -0.000000 FZ_IS= -0.000001 -0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   3
 FX_MT= -0.000000 -0.000000 FY_MT=  0.000000  0.000000 FZ_MT= -0.000000 -0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   4
 FX_IS= -0.000000 -0.000000 FY_IS=  0.000000 -0.000000 FZ_IS=  0.000000 -0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   4
 FX_MT=  0.000000  0.000000 FY_MT=  0.000000  0.000000 FZ_MT=  0.000000  0.000000
 FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE   5
 FX_IS= -0.000000  0.000000 FY_IS= -0.000000 -0.000000 FZ_IS= -0.000000 -0.000000
 FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE   5
 FX_MT=  0.000000  0.000000 FY_MT= -0.000000 -0.000000 FZ_MT= -0.000000 -0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   1
 FX_A4=  0.000000  0.000000 FY_A4= -0.002106  0.000000 FZ_A4= -0.002106  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   2
 FX_A4=  0.000000  0.000000 FY_A4=  0.000645  0.000000 FZ_A4=  0.000645  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   3
 FX_A4=  0.000218  0.000000 FY_A4=  0.000195  0.000000 FZ_A4=  0.000418  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   4
 FX_A4=  0.000000  0.000000 FY_A4=  0.000067  0.000000 FZ_A4=  0.000067  0.000000
 FORCES: EQUATION A4 FOR ATOM TYPE   5
 FX_A4=  0.000000  0.000000 FY_A4=  0.000166  0.000000 FZ_A4=  0.000166  0.000000

          el.-nucl. inter. diff. m.t.        287.8388080635

          Madelung term for atom type:        -4.7191523139

          el.-nucl. inter. diff. m.t.        287.8387195173

          Madelung term for atom type:        -4.7192299038

          el.-nucl. inter. diff. m.t.       1151.3544255755

          Madelung term for atom type:       -18.8773256375

          el.-nucl. inter. diff. m.t.        287.8385726368

          Madelung term for atom type:        -4.7193630098

          el.-nucl. inter. diff. m.t.        287.8385913344

          Madelung term for atom type:        -4.7193467276


 ---->    total energy=                    -1935.3931389580 htr


 ---->    (input%tkb*entropy) TS=              0.0002579199 htr


 ---->    free energy=                     -1935.3933968779 htr


      extrapolation for T->0
 ---->    total electron energy=           -1935.3932679180 htr

 FORCES: SURFACE CORRECTION FOR ATOM TYPE   1
 FX_SF=  0.000000  0.000000 FY_SF= -0.000001  0.000000 FZ_SF= -0.000001  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   2
 FX_SF= -0.000000  0.000000 FY_SF=  0.000000 -0.000000 FZ_SF=  0.000000 -0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   3
 FX_SF=  0.000000 -0.000000 FY_SF= -0.000000  0.000000 FZ_SF=  0.000000 -0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   4
 FX_SF= -0.000000  0.000000 FY_SF= -0.000000  0.000000 FZ_SF= -0.000000  0.000000
 FORCES: SURFACE CORRECTION FOR ATOM TYPE   5
 FX_SF= -0.000000  0.000000 FY_SF= -0.000000 -0.000000 FZ_SF= -0.000000 -0.000000

 ***** TOTAL FORCES ON ATOMS *****

 TOTAL FORCE FOR ATOM TYPE=  1  X=  0.000   Y=  0.014   Z=  0.014
                       FX_TOT= 0.000000 FY_TOT=-0.000554 FZ_TOT=-0.000554
 TOTAL FORCE FOR ATOM TYPE=  2  X=  0.000   Y=  3.828   Z=  3.828
                       FX_TOT= 0.000000 FY_TOT= 0.000327 FZ_TOT= 0.000327
 TOTAL FORCE FOR ATOM TYPE=  3  X=  3.828   Y=  0.000   Z=  3.828
                       FX_TOT= 0.000178 FY_TOT=-0.000037 FZ_TOT= 0.000149
 TOTAL FORCE FOR ATOM TYPE=  4  X=  7.656   Y=  3.828   Z=  3.828
                       FX_TOT= 0.000000 FY_TOT=-0.000015 FZ_TOT=-0.000015
 TOTAL FORCE FOR ATOM TYPE=  5  X=  7.656   Y=  7.656   Z=  7.656
                       FX_TOT= 0.000000 FY_TOT= 0.000019 FZ_TOT= 0.000019

Nearest atoms, shifts for reference of atom type      1:
   atom       shifts
     2     0     0    -1
Nearest atoms, shifts for reference of atom type      2:
   atom       shifts
     1     0     0     1
Nearest atoms, shifts for reference of atom type      3:
   atom       shifts
     1     1     0     1
Nearest atoms, shifts for reference of atom type      4:
   atom       shifts
     4     0     0     2
     6     0     1     0
     5     1    -1     1
     3     0     0    -1
     8     0     0     0
Nearest atoms, shifts for reference of atom type      5:
   atom       shifts
     7     0     0     0
     4     0     0     2
     6     0     1     0
     5     1    -1     1
     3     0     0    -1
     2     0     0     0
     2     0     1    -1
     3    -1     0     0
     5     0     0     1
     6     0     0     0
     4     0     0     1
     7    -1     0     0


Total execution time: 153sec

 -------------------------------------------------

 most relevant subroutines:
      generation of new ->cdngen: cdncore        77.54sec=   0h  1min 17sec ->  50.5%
      Total Run                                  75.26sec=   0h  1min 15sec ->  49.0%
      generation of pote->Force level 3 (IS)     32.89sec=   0h  0min 32sec ->  21.4%
      cdnval            ->Force level 2          13.72sec=   0h  0min 13sec ->   8.9%
      cdngen: cdnval    ->cdnval                  4.03sec=   0h  0min  4sec ->   2.6%
      cdngen: cdncore   ->qpw_to_nmt              2.83sec=   0h  0min  2sec ->   1.8%
      cdnval            ->local_hamiltonian       2.24sec=   0h  0min  2sec ->   1.5%
      eigen             ->Diagonalization         2.18sec=   0h  0min  2sec ->   1.4%
      Vxc in interstitia->pw_from_grid            1.71sec=   0h  0min  1sec ->   1.1%
      generation of pote->den-pot integrals       1.64sec=   0h  0min  1sec ->   1.1%
                                                                            Sum: 139.4%

 -------------------------------------------------

Total execution time: 153sec, minimal timing printed:3sec
0     Total Run                                 153.54sec=   0h  2min 33sec -> 100.0%
0 measured in submodules:                        78.28sec=   0h  1min 18sec
 1    Iteration                                 152.45sec=   0h  2min 32sec ->  99.3%
 1 measured in submodules:                      152.43sec=   0h  2min 32sec
  2   generation of potential                    40.78sec=   0h  0min 40sec ->  26.6%  (2calls:   19.830sec -   20.950sec)
  2 measured in submodules:                      40.71sec=   0h  0min 40sec
   3  Force level 3 (IS)                         32.89sec=   0h  0min 32sec ->  21.4%  (2calls:   16.416sec -   16.476sec)
  2   H generation and diagonalizati              4.62sec=   0h  0min  4sec ->   3.0%  (2calls:    2.244sec -    2.373sec)
  2 measured in submodules:                       4.62sec=   0h  0min  4sec
   3  eigen                                       4.62sec=   0h  0min  4sec ->   3.0%  (2calls:    2.244sec -    2.373sec)
   3 measured in submodules:                      4.62sec=   0h  0min  4sec
  2   generation of new charge densi            106.76sec=   0h  1min 46sec ->  69.5%  (2calls:   53.169sec -   53.588sec)
  2 measured in submodules:                     106.74sec=   0h  1min 46sec
   3  cdngen: cdnval                             26.33sec=   0h  0min 26sec ->  17.1%  (2calls:   13.086sec -   13.240sec)
   3 measured in submodules:                     26.33sec=   0h  0min 26sec
    4 cdnval                                     26.33sec=   0h  0min 26sec ->  17.1%  (2calls:   13.086sec -   13.240sec)
    4 measured in submodules:                    22.30sec=   0h  0min 22sec
    5 Force level 2                              13.72sec=   0h  0min 13sec ->   8.9%  (20calls:    0.556sec -    0.894sec)
   3  cdngen: cdncore                            80.36sec=   0h  1min 20sec ->  52.3%  (2calls:   40.048sec -   40.314sec)
   3 measured in submodules:                      2.83sec=   0h  0min  2sec
 Program used             2  PE
