[Pw_forum] question about the warning of symmetry operation not allowed

Shaorui Sun sunsr at ihep.ac.cn
Fri Mar 4 03:23:36 CET 2005


Dear all:
     When I calculate the Ge with zincblende structure, I find a series of warnings in the output file.
the input file for the pw.x is as follows:
 
&control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='Ge-G'
    pseudo_dir = '/home/wien2k/pw/pseudo/',
    outdir='/biology/wien2k/pwwork/Ge/temp/'
 /
 &system
    ibrav = 2, celldm(1) =10.692, nat=  2, ntyp= 1,
    ecutwfc = 80.0
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Ge  72.61  Ge.pw91-n-van.UPF
ATOMIC_POSITIONS
 Ge 0.00 0.00 0.00
 Ge 0.25 0.25 0.25
K_POINTS automatic
  8 8 8   1 1 1

-------------------------------------------------
while the output file is as follows:

 
     Program PWSCF     v.2.0.4  starts ...
     Today is  3Mar2005 at 16: 5:46 

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndim = 2000  nbrx = 8 nqfm = 8
     warning:symmetry operation #  5 not allowed  fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation #  6 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation #  7 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation #  8 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation #  9 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 10 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 11 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 12 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 13 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 14 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 15 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 16 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 25 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 26 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 27 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 28 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 41 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 42 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 43 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 44 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 45 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 46 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 47 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates
     warning: symmetry operation # 48 not allowed.   fractional translation:
       0.2500000  0.2500000  0.2500000  in crystal coordinates


     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.6920  a.u.
     unit-cell volume          =     305.5743 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     320.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   GGX  GGC (1422)
     iswitch =  0

     celldm(1)=  10.692000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.500000  0.000000  0.500000 )  
               a(2) = (  0.000000  0.500000  0.500000 )  
               a(3) = ( -0.500000  0.500000  0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PSEUDO 1 is Ge (US)    zval = 14.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   873 points
     The pseudopotential has  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     atomic species   valence    mass     pseudopotential
        Ge            14.00    72.61000     Ge( 1.00)

     24 Sym.Ops. (no inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Ge  tau(  1) = (  0.0000000  0.0000000  0.0000000  )
         2           Ge  tau(  2) = (  0.2500000  0.2500000  0.2500000  )

     number of k points=   60
                       cart. coord. in units 2pi/a_0
        k(   1) = (  -0.0625000   0.0625000   0.0625000), wk =   0.0078125
        k(   2) = (  -0.1875000   0.1875000  -0.0625000), wk =   0.0234375
        k(   3) = (  -0.3125000   0.3125000  -0.1875000), wk =   0.0234375
        k(   4) = (  -0.4375000   0.4375000  -0.3125000), wk =   0.0234375
        k(   5) = (   0.4375000  -0.4375000   0.5625000), wk =   0.0234375
        k(   6) = (   0.3125000  -0.3125000   0.4375000), wk =   0.0234375
        k(   7) = (   0.1875000  -0.1875000   0.3125000), wk =   0.0234375
        k(   8) = (   0.0625000  -0.0625000   0.1875000), wk =   0.0234375
        k(   9) = (  -0.0625000   0.3125000   0.0625000), wk =   0.0234375
        k(  10) = (  -0.1875000   0.4375000  -0.0625000), wk =   0.0468750
        k(  11) = (  -0.3125000   0.5625000  -0.1875000), wk =   0.0468750
        k(  12) = (   0.5625000  -0.3125000   0.6875000), wk =   0.0468750
        k(  13) = (   0.4375000  -0.1875000   0.5625000), wk =   0.0468750
        k(  14) = (   0.3125000  -0.0625000   0.4375000), wk =   0.0468750
        k(  15) = (   0.1875000   0.0625000   0.3125000), wk =   0.0468750
        k(  16) = (  -0.0625000   0.5625000   0.0625000), wk =   0.0234375
        k(  17) = (  -0.1875000   0.6875000  -0.0625000), wk =   0.0468750
        k(  18) = (   0.6875000  -0.1875000   0.8125000), wk =   0.0468750
        k(  19) = (   0.5625000  -0.0625000   0.6875000), wk =   0.0468750
        k(  20) = (   0.4375000   0.0625000   0.5625000), wk =   0.0468750
        k(  21) = (   0.3125000   0.1875000   0.4375000), wk =   0.0468750
        k(  22) = (  -0.0625000   0.8125000   0.0625000), wk =   0.0234375
        k(  23) = (   0.8125000  -0.0625000   0.9375000), wk =   0.0468750
        k(  24) = (   0.6875000   0.0625000   0.8125000), wk =   0.0468750
        k(  25) = (   0.5625000   0.1875000   0.6875000), wk =   0.0468750
        k(  26) = (   0.4375000   0.3125000   0.5625000), wk =   0.0468750
        k(  27) = (  -0.0625000  -0.9375000   0.0625000), wk =   0.0234375
        k(  28) = (  -0.1875000  -0.8125000  -0.0625000), wk =   0.0468750
        k(  29) = (  -0.3125000  -0.6875000  -0.1875000), wk =   0.0468750
        k(  30) = (  -0.0625000  -0.6875000   0.0625000), wk =   0.0234375
        k(  31) = (  -0.1875000  -0.5625000  -0.0625000), wk =   0.0468750
        k(  32) = (  -0.0625000  -0.4375000   0.0625000), wk =   0.0234375
        k(  33) = (  -0.1875000   0.1875000   0.1875000), wk =   0.0078125
        k(  34) = (  -0.3125000   0.3125000   0.0625000), wk =   0.0234375
        k(  35) = (  -0.4375000   0.4375000  -0.0625000), wk =   0.0234375
        k(  36) = (   0.4375000  -0.4375000   0.8125000), wk =   0.0234375
        k(  37) = (   0.3125000  -0.3125000   0.6875000), wk =   0.0234375
        k(  38) = (   0.1875000  -0.1875000   0.5625000), wk =   0.0234375
        k(  39) = (  -0.1875000   0.4375000   0.1875000), wk =   0.0234375
        k(  40) = (  -0.3125000   0.5625000   0.0625000), wk =   0.0468750
        k(  41) = (   0.5625000  -0.3125000   0.9375000), wk =   0.0468750
        k(  42) = (   0.4375000  -0.1875000   0.8125000), wk =   0.0468750
        k(  43) = (   0.3125000  -0.0625000   0.6875000), wk =   0.0468750
        k(  44) = (  -0.1875000   0.6875000   0.1875000), wk =   0.0234375
        k(  45) = (   0.6875000  -0.1875000   1.0625000), wk =   0.0468750
        k(  46) = (   0.5625000  -0.0625000   0.9375000), wk =   0.0468750
        k(  47) = (   0.4375000   0.0625000   0.8125000), wk =   0.0468750
        k(  48) = (  -0.1875000  -1.0625000   0.1875000), wk =   0.0234375
        k(  49) = (  -0.3125000  -0.9375000   0.0625000), wk =   0.0468750
        k(  50) = (  -0.1875000  -0.8125000   0.1875000), wk =   0.0234375
        k(  51) = (  -0.3125000   0.3125000   0.3125000), wk =   0.0078125
        k(  52) = (  -0.4375000   0.4375000   0.1875000), wk =   0.0234375
        k(  53) = (   0.4375000  -0.4375000   1.0625000), wk =   0.0234375
        k(  54) = (   0.3125000  -0.3125000   0.9375000), wk =   0.0234375
        k(  55) = (  -0.3125000   0.5625000   0.3125000), wk =   0.0234375
        k(  56) = (   0.5625000  -0.3125000   1.1875000), wk =   0.0468750
        k(  57) = (   0.4375000  -0.1875000   1.0625000), wk =   0.0468750
        k(  58) = (  -0.3125000  -1.1875000   0.3125000), wk =   0.0234375
        k(  59) = (  -0.4375000   0.4375000   0.4375000), wk =   0.0078125
        k(  60) = (   0.4375000  -0.4375000   1.3125000), wk =   0.0234375

     G cutoff =  926.6338  (  29603 G-vectors)     FFT grid: ( 45, 45, 45)

     nbndx  =    56  nbnd   =    14  natomwfc =    18  npwx   =    3711
     nelec  =   28.00 nkb   =    36  ngl    =     311
  warning: negative or imaginary core charge    -0.000004    0.000000

     Initial potential from superposition of free atoms
     Starting wfc are atomic

     total cpu time spent up to now is     41.67 secs

     iteration #  1     ecut=    80.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.00E-02,  avg # of iterations =  1.3

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization (with overlap)
     ethr =  9.45E-04,  avg # of iterations =  1.8

     total energy              =  -419.59403704 ryd
     estimated scf accuracy    <     0.02999267 ryd

     total cpu time spent up to now is    214.80 secs

     iteration #  2     ecut=    80.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.07E-04,  avg # of iterations =  1.6

     total energy              =  -419.59511696 ryd
     estimated scf accuracy    <     0.00248893 ryd

     total cpu time spent up to now is    296.79 secs

     iteration #  3     ecut=    80.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  8.89E-06,  avg # of iterations =  2.9

     total energy              =  -419.59548667 ryd
     estimated scf accuracy    <     0.00011157 ryd

     total cpu time spent up to now is    389.50 secs

     iteration #  4     ecut=    80.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  3.98E-07,  avg # of iterations =  2.7

     total energy              =  -419.59550876 ryd
     estimated scf accuracy    <     0.00000901 ryd

     total cpu time spent up to now is    483.02 secs

     iteration #  5     ecut=    80.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  3.22E-08,  avg # of iterations =  3.1

     total energy              =  -419.59551151 ryd
     estimated scf accuracy    <     0.00000115 ryd

     total cpu time spent up to now is    604.73 secs

     iteration #  6     ecut=    80.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  4.09E-09,  avg # of iterations =  2.2

     total energy              =  -419.59551173 ryd
     estimated scf accuracy    <     0.00000051 ryd

     total cpu time spent up to now is    707.48 secs

     iteration #  7     ecut=    80.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.82E-09,  avg # of iterations =  3.3

     total energy              =  -419.59551193 ryd
     estimated scf accuracy    <     0.00000005 ryd

     total cpu time spent up to now is    819.04 secs

     iteration #  8     ecut=    80.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.80E-10,  avg # of iterations =  2.9

     total energy              =  -419.59551194 ryd
     estimated scf accuracy    <     0.00000001 ryd

     total cpu time spent up to now is    927.55 secs

     iteration #  9     ecut=    80.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  4.62E-11,  avg # of iterations =  3.1

          k =-0.0625 0.0625 0.0625 ( 3707 PWs)   bands (ev):

   -16.5356 -16.5356 -16.5324 -16.4936 -16.4936 -16.2912 -16.2912 -16.2876
   -16.2699 -16.2699  -4.3936   7.1827   8.2453   8.2453

          k =-0.1875 0.1875-0.0625 ( 3696 PWs)   bands (ev):

   -16.5466 -16.5410 -16.5302 -16.4838 -16.4773 -16.3093 -16.3023 -16.2824
   -16.2684 -16.2561  -4.1413   5.4360   7.3292   8.0811

          k =-0.3125 0.3125-0.1875 ( 3695 PWs)   bands (ev):

   -16.5557 -16.5519 -16.5213 -16.4688 -16.4596 -16.3232 -16.3136 -16.2945
   -16.2554 -16.2472  -3.5366   3.2251   6.7260   7.5367

          k =-0.4375 0.4375-0.3125 ( 3703 PWs)   bands (ev):

   -16.5590 -16.5589 -16.5128 -16.4585 -16.4515 -16.3274 -16.3190 -16.3083
   -16.2463 -16.2440  -2.7163   1.4096   6.4396   7.0729

          k = 0.4375-0.4375 0.5625 ( 3698 PWs)   bands (ev):

   -16.5617 -16.5580 -16.5108 -16.4532 -16.4526 -16.3259 -16.3231 -16.3108
   -16.2457 -16.2422  -2.3344   0.7727   6.4601   6.8408

          k = 0.3125-0.3125 0.4375 ( 3694 PWs)   bands (ev):

   -16.5602 -16.5545 -16.5166 -16.4607 -16.4527 -16.3310 -16.3152 -16.3022
   -16.2507 -16.2434  -2.9920   1.9370   6.7642   6.8897

          k = 0.1875-0.1875 0.3125 ( 3691 PWs)   bands (ev):

   -16.5533 -16.5478 -16.5259 -16.4738 -16.4635 -16.3249 -16.3038 -16.2910
   -16.2593 -16.2501  -3.7727   3.9444   7.2240   7.2960

          k = 0.0625-0.0625 0.1875 ( 3697 PWs)   bands (ev):

   -16.5414 -16.5379 -16.5333 -16.4899 -16.4819 -16.3091 -16.2888 -16.2840
   -16.2719 -16.2608  -4.2667   6.2044   7.7754   7.8583

          k =-0.0625 0.3125 0.0625 ( 3684 PWs)   bands (ev):

   -16.5470 -16.5424 -16.5357 -16.4820 -16.4634 -16.3324 -16.2900 -16.2771
   -16.2706 -16.2554  -4.0140   5.1278   7.1687   7.1713

          k =-0.1875 0.4375-0.0625 ( 3685 PWs)   bands (ev):

   -16.5577 -16.5517 -16.5258 -16.4681 -16.4429 -16.3535 -16.3042 -16.2827
   -16.2583 -16.2460  -3.5214   3.6058   6.1067   6.8945

          k =-0.3125 0.5625-0.1875 ( 3695 PWs)   bands (ev):

   -16.5690 -16.5591 -16.5075 -16.4532 -16.4317 -16.3611 -16.3197 -16.3036
   -16.2458 -16.2347  -2.7408   1.8604   5.4794   6.4857

          k = 0.5625-0.3125 0.6875 ( 3690 PWs)   bands (ev):

   -16.5740 -16.5629 -16.4947 -16.4422 -16.4351 -16.3515 -16.3350 -16.3182
   -16.2396 -16.2294  -2.0764   0.7662   5.1485   6.3959

          k = 0.4375-0.1875 0.5625 ( 3691 PWs)   bands (ev):

   -16.5708 -16.5636 -16.4966 -16.4520 -16.4333 -16.3508 -16.3239 -16.3206
   -16.2391 -16.2334  -2.4703   1.3833   5.1221   6.6805

          k = 0.3125-0.0625 0.4375 ( 3691 PWs)   bands (ev):

   -16.5616 -16.5583 -16.5125 -16.4652 -16.4428 -16.3463 -16.3145 -16.2968
   -16.2502 -16.2408  -3.2916   2.9935   5.5393   7.2067

          k = 0.1875 0.0625 0.3125 ( 3689 PWs)   bands (ev):

   -16.5523 -16.5458 -16.5282 -16.4777 -16.4628 -16.3288 -16.3015 -16.2811
   -16.2661 -16.2503  -3.8920   4.5310   6.7066   7.6008

          k =-0.0625 0.5625 0.0625 ( 3678 PWs)   bands (ev):

   -16.5577 -16.5546 -16.5320 -16.4545 -16.4165 -16.3861 -16.3136 -16.2712
   -16.2528 -16.2483  -3.1414   2.9594   5.9667   6.0960

          k =-0.1875 0.6875-0.0625 ( 3687 PWs)   bands (ev):

   -16.5683 -16.5630 -16.5116 -16.4364 -16.4070 -16.3958 -16.3321 -16.2933
   -16.2405 -16.2350  -2.4371   1.7385   5.1784   5.7401

          k = 0.6875-0.1875 0.8125 ( 3689 PWs)   bands (ev):

   -16.5806 -16.5672 -16.4863 -16.4196 -16.4075 -16.3916 -16.3525 -16.3196
   -16.2340 -16.2214  -1.6270   0.6291   4.3591   5.7015

          k = 0.5625-0.0625 0.6875 ( 3689 PWs)   bands (ev):

   -16.5827 -16.5689 -16.4783 -16.4245 -16.4072 -16.3790 -16.3608 -16.3275
   -16.2318 -16.2198  -1.7053   0.7302   4.0426   6.0477

          k = 0.4375 0.0625 0.5625 ( 3695 PWs)   bands (ev):

   -16.5731 -16.5664 -16.4909 -16.4513 -16.4240 -16.3609 -16.3279 -16.3227
   -16.2352 -16.2317  -2.5202   1.7120   4.5916   6.6421

          k = 0.3125 0.1875 0.4375 ( 3695 PWs)   bands (ev):

   -16.5616 -16.5554 -16.5151 -16.4635 -16.4476 -16.3399 -16.3135 -16.2986
   -16.2514 -16.2417  -3.1893   2.5215   6.1194   7.0872

          k =-0.0625 0.8125 0.0625 ( 3688 PWs)   bands (ev):

   -16.5669 -16.5645 -16.5083 -16.4415 -16.4156 -16.3649 -16.3508 -16.2968
   -16.2366 -16.2344  -1.8125   0.8754   5.2570   5.4514

          k = 0.8125-0.0625 0.9375 ( 3692 PWs)   bands (ev):

   -16.5744 -16.5692 -16.4813 -16.4558 -16.3948 -16.3727 -16.3494 -16.3244
   -16.2308 -16.2261  -0.9622  -0.0870   4.7462   5.2280

          k = 0.6875 0.0625 0.8125 ( 3697 PWs)   bands (ev):

   -16.5833 -16.5694 -16.4767 -16.4196 -16.4002 -16.3813 -16.3713 -16.3283
   -16.2308 -16.2182  -1.1043   0.1085   4.0831   5.5507

          k = 0.5625 0.1875 0.6875 ( 3686 PWs)   bands (ev):

   -16.5797 -16.5665 -16.4847 -16.4319 -16.4209 -16.3669 -16.3490 -16.3237
   -16.2348 -16.2231  -1.8313   0.6981   4.4695   6.1634

          k = 0.4375 0.3125 0.5625 ( 3702 PWs)   bands (ev):

   -16.5665 -16.5597 -16.5048 -16.4528 -16.4450 -16.3370 -16.3232 -16.3139
   -16.2438 -16.2374  -2.3937   1.0064   5.8684   6.7447

          k =-0.0625-0.9375 0.0625 ( 3692 PWs)   bands (ev):

   -16.5690 -16.5667 -16.4898 -16.4667 -16.3939 -16.3720 -16.3401 -16.3166
   -16.2329 -16.2309  -0.9975  -0.0947   5.1128   5.3193

          k =-0.1875-0.8125-0.0625 ( 3691 PWs)   bands (ev):

   -16.5722 -16.5670 -16.4981 -16.4327 -16.4163 -16.3719 -16.3516 -16.3070
   -16.2342 -16.2293  -1.7406   0.8101   4.8930   5.3982

          k =-0.3125-0.6875-0.1875 ( 3690 PWs)   bands (ev):

   -16.5757 -16.5634 -16.4977 -16.4379 -16.4146 -16.3822 -16.3342 -16.3101
   -16.2395 -16.2273  -2.2085   1.2336   4.8580   6.0102

          k =-0.0625-0.6875 0.0625 ( 3689 PWs)   bands (ev):

   -16.5629 -16.5603 -16.5226 -16.4360 -16.4143 -16.3907 -16.3311 -16.2811
   -16.2436 -16.2408  -2.5306   1.8993   5.5432   5.7125

          k =-0.1875-0.5625-0.0625 ( 3680 PWs)   bands (ev):

   -16.5631 -16.5578 -16.5207 -16.4541 -16.4203 -16.3798 -16.3156 -16.2854
   -16.2489 -16.2412  -3.0341   2.6740   5.5887   6.2481

          k =-0.0625-0.4375 0.0625 ( 3677 PWs)   bands (ev):

   -16.5522 -16.5483 -16.5362 -16.4701 -16.4411 -16.3585 -16.2994 -16.2705
   -16.2627 -16.2530  -3.6377   4.0400   6.5173   6.5896

          k =-0.1875 0.1875 0.1875 ( 3689 PWs)   bands (ev):

   -16.5466 -16.5466 -16.5277 -16.4767 -16.4767 -16.3064 -16.3064 -16.2930
   -16.2579 -16.2579  -4.0179   4.7546   7.7280   7.7280

          k =-0.3125 0.3125 0.0625 ( 3699 PWs)   bands (ev):

   -16.5570 -16.5517 -16.5199 -16.4720 -16.4567 -16.3280 -16.3152 -16.2871
   -16.2594 -16.2450  -3.6498   3.7720   6.1060   7.7112

          k =-0.4375 0.4375-0.0625 ( 3696 PWs)   bands (ev):

   -16.5662 -16.5639 -16.5002 -16.4610 -16.4364 -16.3450 -16.3249 -16.3106
   -16.2408 -16.2376  -2.9544   2.3466   5.0111   7.1562

          k = 0.4375-0.4375 0.8125 ( 3687 PWs)   bands (ev):

   -16.5755 -16.5649 -16.4897 -16.4441 -16.4300 -16.3470 -16.3437 -16.3228
   -16.2366 -16.2284  -2.1513   0.9826   4.7615   6.5920

          k = 0.3125-0.3125 0.6875 ( 3688 PWs)   bands (ev):

   -16.5756 -16.5616 -16.4976 -16.4388 -16.4277 -16.3662 -16.3343 -16.3121
   -16.2412 -16.2274  -2.1340   0.9527   5.0286   6.2676

          k = 0.1875-0.1875 0.5625 ( 3686 PWs)   bands (ev):

   -16.5670 -16.5558 -16.5169 -16.4536 -16.4256 -16.3724 -16.3170 -16.2907
   -16.2503 -16.2370  -2.9340   2.3391   5.6747   6.2645

          k =-0.1875 0.4375 0.1875 ( 3697 PWs)   bands (ev):

   -16.5602 -16.5510 -16.5229 -16.4662 -16.4459 -16.3480 -16.3067 -16.2885
   -16.2569 -16.2437  -3.4093   3.1356   6.4697   6.7136

          k =-0.3125 0.5625 0.0625 ( 3692 PWs)   bands (ev):

   -16.5675 -16.5635 -16.5051 -16.4537 -16.4242 -16.3699 -16.3190 -16.3051
   -16.2414 -16.2362  -2.8239   2.2215   5.0690   6.4817

          k = 0.5625-0.3125 0.9375 ( 3689 PWs)   bands (ev):

   -16.5784 -16.5699 -16.4817 -16.4363 -16.4076 -16.3827 -16.3426 -16.3261
   -16.2316 -16.2247  -2.0052   1.0970   4.3159   5.9304

          k = 0.4375-0.1875 0.8125 ( 3692 PWs)   bands (ev):

   -16.5816 -16.5702 -16.4771 -16.4245 -16.4049 -16.3877 -16.3544 -16.3283
   -16.2311 -16.2205  -1.5740   0.5445   4.2822   5.6293

          k = 0.3125-0.0625 0.6875 ( 3696 PWs)   bands (ev):

   -16.5732 -16.5679 -16.4955 -16.4374 -16.4041 -16.3938 -16.3343 -16.3116
   -16.2348 -16.2299  -2.2571   1.4518   4.7222   5.8006

          k =-0.1875 0.6875 0.1875 ( 3691 PWs)   bands (ev):

   -16.5730 -16.5609 -16.5074 -16.4367 -16.4066 -16.3945 -16.3328 -16.2985
   -16.2424 -16.2301  -2.3569   1.5417   5.0205   5.9092

          k = 0.6875-0.1875 1.0625 ( 3695 PWs)   bands (ev):

   -16.5773 -16.5717 -16.4825 -16.4197 -16.4173 -16.3815 -16.3536 -16.3223
   -16.2297 -16.2244  -1.6074   0.6788   4.5095   5.2783

          k = 0.5625-0.0625 0.9375 ( 3696 PWs)   bands (ev):

   -16.5820 -16.5774 -16.4551 -16.4262 -16.4008 -16.3792 -16.3700 -16.3455
   -16.2235 -16.2191  -0.8685  -0.0744   4.2427   4.8089

          k = 0.4375 0.0625 0.8125 ( 3698 PWs)   bands (ev):

   -16.5813 -16.5741 -16.4695 -16.4194 -16.4056 -16.3884 -16.3600 -16.3340
   -16.2271 -16.2205  -1.4349   0.4947   4.2043   5.2671

          k =-0.1875-1.0625 0.1875 ( 3697 PWs)   bands (ev):

   -16.5798 -16.5673 -16.4824 -16.4396 -16.3964 -16.3721 -16.3640 -16.3237
   -16.2325 -16.2212  -1.0061  -0.0218   4.3304   5.5408

          k =-0.3125-0.9375 0.0625 ( 3696 PWs)   bands (ev):

   -16.5793 -16.5739 -16.4674 -16.4396 -16.3972 -16.3746 -16.3621 -16.3363
   -16.2266 -16.2216  -0.9089  -0.0784   4.4212   4.9864

          k =-0.1875-0.8125 0.1875 ( 3690 PWs)   bands (ev):

   -16.5775 -16.5650 -16.4948 -16.4220 -16.4170 -16.3810 -16.3518 -16.3109
   -16.2360 -16.2244  -1.6956   0.7390   4.5633   5.6649

          k =-0.3125 0.3125 0.3125 ( 3687 PWs)   bands (ev):

   -16.5543 -16.5543 -16.5210 -16.4623 -16.4623 -16.3172 -16.3172 -16.3009
   -16.2500 -16.2500  -3.3142   2.5605   7.2390   7.2390

          k =-0.4375 0.4375 0.1875 ( 3694 PWs)   bands (ev):

   -16.5632 -16.5619 -16.5055 -16.4602 -16.4432 -16.3374 -16.3211 -16.3105
   -16.2432 -16.2402  -2.8706   1.9207   5.6168   7.1317

          k = 0.4375-0.4375 1.0625 ( 3698 PWs)   bands (ev):

   -16.5790 -16.5671 -16.4835 -16.4405 -16.4184 -16.3588 -16.3515 -16.3250
   -16.2337 -16.2247  -2.1392   1.2064   4.2347   6.5300

          k = 0.3125-0.3125 0.9375 ( 3700 PWs)   bands (ev):

   -16.5845 -16.5678 -16.4799 -16.4049 -16.4044 -16.3944 -16.3682 -16.3259
   -16.2324 -16.2174  -1.3908   0.3916   3.9546   5.9614

          k =-0.3125 0.5625 0.3125 ( 3711 PWs)   bands (ev):

   -16.5681 -16.5573 -16.5082 -16.4527 -16.4408 -16.3483 -16.3212 -16.3054
   -16.2472 -16.2355  -2.5877   1.3973   5.8830   6.5513

          k = 0.5625-0.3125 1.1875 ( 3681 PWs)   bands (ev):

   -16.5773 -16.5666 -16.4874 -16.4389 -16.4200 -16.3695 -16.3388 -16.3223
   -16.2355 -16.2257  -2.0189   0.9229   4.6669   6.0921

          k = 0.4375-0.1875 1.0625 ( 3698 PWs)   bands (ev):

   -16.5837 -16.5727 -16.4688 -16.4125 -16.4024 -16.3902 -16.3688 -16.3343
   -16.2280 -16.2180  -1.2553   0.2910   4.0458   5.3913

          k =-0.3125-1.1875 0.3125 ( 3689 PWs)   bands (ev):

   -16.5814 -16.5655 -16.4871 -16.4213 -16.4150 -16.3823 -16.3514 -16.3200
   -16.2356 -16.2210  -1.6941   0.6071   4.3444   6.0658

          k =-0.4375 0.4375 0.4375 ( 3711 PWs)   bands (ev):

   -16.5571 -16.5571 -16.5162 -16.4560 -16.4560 -16.3212 -16.3212 -16.3066
   -16.2468 -16.2468  -2.5214   0.9971   6.9728   6.9728

          k = 0.4375-0.4375 1.3125 ( 3691 PWs)   bands (ev):

   -16.5691 -16.5612 -16.5002 -16.4486 -16.4436 -16.3335 -16.3330 -16.3178
   -16.2413 -16.2349  -2.2064   0.7810   5.5761   6.7036

!    total energy              =  -419.59551195 ryd
     estimated scf accuracy    <     0.00000000 ryd

     band energy sum           =   -22.52281469 ryd
     one-electron contribution =  -291.63282858 ryd
     hartree contribution      =   171.30574666 ryd
     xc contribution           =  -101.77265438 ryd
     ewald contribution        =  -197.49577566 ryd

     convergence has been achieved

     Writing file Ge-G.pun      for program phonon
 
     PWSCF        : 17m22.35s CPU time

     init_run     :    41.61s CPU
     electrons    :  1000.56s CPU
 
     electrons    :  1000.56s CPU
     c_bands      :   826.08s CPU (      10 calls,  82.608 s avg)
     sum_band     :   157.67s CPU (      10 calls,  15.767 s avg)
     v_of_rho     :     8.49s CPU (      20 calls,   0.425 s avg)
     newd         :     8.46s CPU (      10 calls,   0.846 s avg)
     mix_rho      :     1.05s CPU (      10 calls,   0.105 s avg)
 
     c_bands      :   826.08s CPU (      10 calls,  82.608 s avg)
     init_us_2    :    11.18s CPU (    1260 calls,   0.009 s avg)
     cegterg      :   810.83s CPU (     600 calls,   1.351 s avg)
 
     sum_band     :   157.67s CPU (      10 calls,  15.767 s avg)
     sumbec       :     0.01s CPU (     600 calls,   0.000 s avg)
     addusdens    :     7.45s CPU (      10 calls,   0.745 s avg)
 
     wfcrot       :    37.11s CPU (      60 calls,   0.618 s avg)
     cegterg      :   810.83s CPU (     600 calls,   1.351 s avg)
     h_psi        :   786.90s CPU (    2155 calls,   0.365 s avg)
     g_psi        :     1.99s CPU (    1495 calls,   0.001 s avg)
     overlap      :    11.27s CPU (    1495 calls,   0.008 s avg)
     cdiaghg      :     2.46s CPU (    1555 calls,   0.002 s avg)
     update       :    11.07s CPU (    1495 calls,   0.007 s avg)
     last         :     3.74s CPU (     600 calls,   0.006 s avg)
 
     h_psi        :   786.90s CPU (    2155 calls,   0.365 s avg)
     init         :     2.23s CPU (    2155 calls,   0.001 s avg)
     firstfft     :   358.10s CPU (   23136 calls,   0.015 s avg)
     secondfft    :   361.39s CPU (   23136 calls,   0.016 s avg)
     add_vuspsi   :    11.90s CPU (    2155 calls,   0.006 s avg)
     s_psi        :    11.78s CPU (    2155 calls,   0.005 s avg)
 
      General routines
     ccalbec      :    12.36s CPU (    2755 calls,   0.004 s avg)
     cft3         :     5.75s CPU (     259 calls,   0.022 s avg)
     cft3s        :   790.87s CPU (   54672 calls,   0.014 s avg)
     davcio       :     3.92s CPU (    1860 calls,   0.002 s avg)
---------------------------------------------------------------------
Are the warnings at the beginning of the output file fatal for the computation, and how can I solve it ?

Best Regards!
                        S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn




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