[Pw_forum] error in q2r.out

wangjunjie1981_0 wangjunjie1981_0 at 163.com
Thu Mar 1 09:12:09 CET 2007


 Dear stefano
 I have checked my files ,my qpoints list including Gamma point in scf calculation is 13 ,but the number of qpoints including Gamma point generated by kpoints.x is 12. Is this problem? symmetry operations in scf calculations is 12.digits of atomic coordinates is always  9 . in addition, I don't know whether symmetry of bravais lattice generated by kpoints.x is in info file. if it is in info file the symmetry of bravais  lattice is 24 .
at last , you say what truncation in the number of digits is and how to control it . with the input data  truncation in the number of digits can be modified. Thank you very much .
the info file is
  crystal axis:
  ( 1.0000 0.0000 0.0000)
  (-0.5000 0.8660 0.0000)
  ( 0.0000 0.0000 1.0680)
  reciprocal axis:
  ( 1.0000 0.5774 0.0000)
  ( 0.0000 1.1547 0.0000)
  ( 0.0000 0.0000 0.9363)
  Omega (in a^3 units) =   0.9249133991910384
  24  symmetry operations
  1  0  0   -1  0  0   -1  0  0    1  0  0    1  1  0    0 -1  0
  0  1  0    0 -1  0    1  1  0   -1 -1  0   -1  0  0    1  1  0
  0  0  1    0  0  1    0  0 -1    0  0 -1    0  0  1    0  0  1
  0  1  0   -1 -1  0    0 -1  0    1  1  0   -1 -1  0    0  1  0
 -1 -1  0    1  0  0   -1  0  0    0 -1  0    0  1  0    1  0  0
  0  0  1    0  0  1    0  0 -1    0  0 -1    0  0 -1    0  0 -1
 -1  0  0    1  0  0    1  0  0   -1  0  0   -1 -1  0    0  1  0
  0 -1  0    0  1  0   -1 -1  0    1  1  0    1  0  0   -1 -1  0
  0  0 -1    0  0 -1    0  0  1    0  0  1    0  0 -1    0  0 -1
  0 -1  0    1  1  0    0  1  0   -1 -1  0    1  1  0    0 -1  0
  1  1  0   -1  0  0    1  0  0    0  1  0    0 -1  0   -1  0  0
  0  0 -1    0  0 -1    0  0  1    0  0  1    0  0  1    0  0  1
  k(  1)=(  0  0  0 ) --- weight=  1 |folds in point #  0
  k(  2)=(  1  0  0 ) --- weight=  6 |folds in point #  0
  k(  3)=(  2  0  0 ) --- weight=  3 |folds in point #  0
  k(  6)=(  1  1  0 ) --- weight=  6 |folds in point #  0
  k( 17)=(  0  0  1 ) --- weight=  2 |folds in point #  0
  k( 18)=(  1  0  1 ) --- weight= 12 |folds in point #  0
  k( 19)=(  2  0  1 ) --- weight=  6 |folds in point #  0
  k( 22)=(  1  1  1 ) --- weight= 12 |folds in point #  0
  k( 33)=(  0  0  2 ) --- weight=  1 |folds in point #  0
  k( 34)=(  1  0  2 ) --- weight=  6 |folds in point #  0
  k( 35)=(  2  0  2 ) --- weight=  3 |folds in point #  0
  k( 38)=(  1  1  2 ) --- weight=  6 |folds in point #  0
the scf file is
Program PWSCF     v.2.1.5  starts ...
     Today is 28Feb2007 at 22:23: 1
     Ultrasoft (Vanderbilt) Pseudopotentials
     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndmx = 2000  nbrx =14 nqfx = 8
     bravais-lattice index     =            4
     lattice parameter (a_0)   =       6.6736  a.u.
     unit-cell volume          =     274.9038 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            2
     kinetic-energy cutoff     =     110.0000  Ry
     charge density cutoff     =     400.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   NOGX NOGC (1400)
     iswitch =  0
     celldm(1)=   6.673595  celldm(2)=   0.000000  celldm(3)=   1.067998
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )
               a(2) = ( -0.500000  0.866025  0.000000 )
               a(3) = (  0.000000  0.000000  1.067998 )
     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.577350  0.000000 )
               b(2) = (  0.000000  1.154701  0.000000 )
               b(3) = (  0.000000  0.000000  0.936331 )
     PSEUDO 1 is Li         zval =  1.0   lmax= 1   lloc= 0
     (in numerical form:   433 grid points, xmin =  0.00, dx = 0.0000)
     PSEUDO 2 is N          zval =  5.0   lmax= 1   lloc= 0
     (in numerical form:   467 grid points, xmin =  0.00, dx = 0.0000)
     atomic species   valence    mass     pseudopotential
        Li             1.00     6.94120     Li( 1.00)
        N              5.00    14.00670     N ( 1.00)
     12 Sym.Ops. (with inversion)
   Cartesian axes
     site n.     atom                  positions (a_0 units)
         1           Li  tau(  1) = (   0.0000000   0.0000000   0.5339992  )
         2           Li  tau(  2) = (   0.0000000   0.5773503   0.0235199  )
         3           Li  tau(  3) = (   0.5000000   0.2886751  -0.0235199  )
         4           N   tau(  4) = (   0.0000000   0.0000000   0.0000000  )
     number of k points=   13
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0312500
        k(   2) = (   0.0000000   0.0000000   0.2340828), wk =   0.0625000
        k(   3) = (   0.0000000   0.0000000  -0.4681655), wk =   0.0312500
        k(   4) = (   0.0000000   0.2886751   0.0000000), wk =   0.1875000
        k(   5) = (   0.0000000   0.2886751   0.2340828), wk =   0.1875000
        k(   6) = (   0.0000000   0.2886751  -0.4681655), wk =   0.1875000
        k(   7) = (   0.0000000  -0.5773503   0.0000000), wk =   0.0937500
        k(   8) = (   0.0000000  -0.5773503   0.2340828), wk =   0.1875000
        k(   9) = (   0.0000000  -0.5773503  -0.4681655), wk =   0.0937500
        k(  10) = (   0.2500000   0.4330127   0.0000000), wk =   0.1875000
        k(  11) = (   0.2500000   0.4330127   0.2340828), wk =   0.3750000
        k(  12) = (   0.2500000   0.4330127  -0.4681655), wk =   0.1875000
        k(  13) = (   0.0000000  -0.2886751   0.2340828), wk =   0.1875000
     G cutoff =  451.2529  (  37053 G-vectors)     FFT grid: ( 45, 45, 48)
     nbndx  =    16  nbnd   =     4  natomwfc =    36  npwx   =    5380
     nelec  =    8.00 nkb   =    16  ngl    =    1708
the file generate by kpoints.x
12
    1   0.0000000  0.0000000  0.0000000   1.00
    2   0.2500000  0.1443376  0.0000000   6.00
    3   0.5000000  0.2886751  0.0000000   3.00
    4   0.2500000  0.4330127  0.0000000   6.00
    5   0.0000000  0.0000000  0.2340828   2.00
    6   0.2500000  0.1443376  0.2340828  12.00
    7   0.5000000  0.2886751  0.2340828   6.00
    8   0.2500000  0.4330127  0.2340828  12.00
    9   0.0000000  0.0000000  0.4681655   1.00
   10   0.2500000  0.1443376  0.4681655   6.00
   11   0.5000000  0.2886751  0.4681655   3.00
   12   0.2500000  0.4330127  0.4681655   6.00
  
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