[Pw_forum] Problem

Sergey Lisenkov proffess at yandex.ru
Tue Dec 7 17:54:14 CET 2004


Dear Kostya,

 you know, I got the same "frozen situation", when I try to do variable-cell dynamics. But I used NFS disk and PWscf is frozen again after 2 steps:

 Program PWSCF     v.2.1.1  starts ...
     Today is  7Dec2004 at 19:43:51

     Parallel version (MPI)

     Number of processors in use:      18
     R & G space division:  nprocp =   18

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndmx = 2000  nbrx =14 nqfx = 8

     Planes per process (thick) : nr3 = 80 npp =   5 ncplane = 2640

     Planes per process (smooth): nr3s= 72 npps=   4 ncplanes= 2376

 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1      5     98   4730    4     94   4480   26    656
  2      5     98   4730    4     94   4478   27    655
  3      5     98   4730    4     94   4480   27    655
  4      5     98   4730    4     94   4486   26    654
  5      5     98   4730    4     94   4480   26    656
  6      5     98   4730    4     95   4489   26    656
  7      5     98   4730    4     95   4485   26    654
  8      5     98   4730    4     95   4485   26    654
  9      4     98   4730    4     95   4487   26    654
 10      4     98   4730    4     95   4483   26    654
 11      4     98   4730    4     94   4480   26    654
 12      4     98   4730    4     94   4482   26    654
 13      4     98   4728    4     94   4480   26    654
 14      4     98   4724    4     94   4476   26    654
 15      4     98   4724    4     94   4472   27    655
 16      4     98   4724    4     94   4474   28    654
 17      4     98   4724    4     94   4472   26    654
 18      4     97   4723    4     94   4478   26    654
  0     80   1763  85107   72   1697  80647  473  11781

 bravais-lattice index     =            8
     lattice parameter (a_0)   =       8.0748  a.u.
     unit-cell volume          =    2883.5668 (a.u.)^3
     number of atoms/cell      =           16
     number of atomic types    =            2
     kinetic-energy cutoff     =      35.0000  Ry
     charge density cutoff     =     145.0000  Ry
     convergence threshold     =      1.0E-06
     beta                      =       0.1500
     number of iterations used =            7  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     iswitch =  3  nstep  = ****

     celldm(1)=   8.074803  celldm(2)=   2.340276  celldm(3)=   2.340276
     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) = (  0.000000  2.340276  0.000000 )
               a(3) = (  0.000000  0.000000  2.340276 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  0.000000 )
               b(2) = (  0.000000  0.427300  0.000000 )
               b(3) = (  0.000000  0.000000  0.427300 )


     PSEUDO 1 is B  (US)    zval =  3.0   lmax= 1   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   781 points
     The pseudopotential has  4 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    1.100   1.100   1.100


     PSEUDO 2 is N  (US)    zval =  5.0   lmax= 1   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   729 points
     The pseudopotential has  4 beta functions with:
             l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81110     B ( 1.00)
        N              5.00    14.00674     N ( 1.00)

      cell mass =  15.08744 UMA

     No symmetry!

   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           N   tau(  1) = (   0.4993804  -0.1221248   0.2955561  )
         2           B   tau(  2) = (   0.1642459  -0.0857586   0.2955638  )
         3           B   tau(  3) = (  -0.3356975   0.0260137   0.5652328  )
         4           N   tau(  4) = (  -0.0006116   0.0002668   0.5910044  )
         5           B   tau(  5) = (   0.1642593   0.2957787   0.6767961  )
         6           N   tau(  6) = (   0.4993832   0.2957965   0.7132159  )
         7           B   tau(  7) = (  -0.3357281   0.0257259   0.0257129  )
         8           B   tau(  8) = (  -0.3357254   0.5654183   0.5649323  )
         9           N   tau(  9) = (  -0.0006333   0.5911870   0.5906732  )
        10           N   tau( 10) = (   0.4993471   0.7132579   0.2950897  )
        11           B   tau( 11) = (   0.1642120   0.6768934   0.2951413  )
        12           B   tau( 12) = (  -0.3357535   0.5651029   0.0254115  )
        13           N   tau( 13) = (  -0.0006388  -0.0000407   0.0000457  )
        14           N   tau( 14) = (  -0.0006613   0.5908415  -0.0002828  )
        15           N   tau( 15) = (   0.4993523   0.2953286  -0.1226120  )
        16           B   tau( 16) = (   0.1642320   0.2953550  -0.0861093  )

     number of k points=    3
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.0833333   0.0000000   0.0000000), wk =   0.6666667
        k(   2) = (   0.2500000   0.0000000   0.0000000), wk =   0.6666667
   k(   3) = (   0.4166667   0.0000000   0.0000000), wk =   0.6666667

     G cutoff =  239.4816  (  85107 G-vectors)     FFT grid: ( 32, 80, 80)
     G cutoff =  231.2236  (  80647 G-vectors)  smooth grid: ( 32, 72, 72)

     nbndx  =   128  nbnd   =    32  natomwfc =    64  npwx   =     574
     nelec  =   64.00 nkb   =   128  ngl    =    4730

     Initial potential from superposition of free atoms
     Starting wfc are atomic

     total cpu time spent up to now is      4.79 secs

     Self-consistent Calculation

     iteration #  1     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is      7.02 secs

     total energy              =  -208.10720991 ryd
     estimated scf accuracy    <     3.25606013 ryd

     iteration #  2     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  5.09E-03,  avg # of iterations =  1.3

     total cpu time spent up to now is      8.79 secs

     total energy              =  -208.82465604 ryd
     estimated scf accuracy    <     1.56463136 ryd

     iteration #  3     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  2.44E-03,  avg # of iterations =  2.3

     total cpu time spent up to now is     10.89 secs
  total energy              =  -209.44549531 ryd
     estimated scf accuracy    <     0.16948246 ryd

     iteration #  4     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  2.65E-04,  avg # of iterations =  2.3

     total cpu time spent up to now is     12.98 secs

     total energy              =  -209.47783435 ryd
     estimated scf accuracy    <     0.10070496 ryd

     iteration #  5     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  1.57E-04,  avg # of iterations =  2.3

     total cpu time spent up to now is     15.45 secs

     total energy              =  -209.48609317 ryd
     estimated scf accuracy    <     0.02032163 ryd

     iteration #  6     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  3.18E-05,  avg # of iterations =  2.7

     total cpu time spent up to now is     17.24 secs

     total energy              =  -209.48646142 ryd
     estimated scf accuracy    <     0.01660795 ryd

     iteration #  7     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  2.59E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is     19.01 secs

     total energy              =  -209.49166262 ryd
     estimated scf accuracy    <     0.00417486 ryd

     iteration #  8     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  6.52E-06,  avg # of iterations =  2.7
 total cpu time spent up to now is     21.11 secs

     total energy              =  -209.49352509 ryd
     estimated scf accuracy    <     0.00117656 ryd

     iteration #  9     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  1.84E-06,  avg # of iterations =  2.3

     total cpu time spent up to now is     23.08 secs

     total energy              =  -209.49335203 ryd
     estimated scf accuracy    <     0.00183403 ryd

     iteration # 10     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  1.84E-06,  avg # of iterations =  2.7

     total cpu time spent up to now is     25.19 secs

     total energy              =  -209.49404888 ryd
     estimated scf accuracy    <     0.00014904 ryd

     iteration # 11     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  2.33E-07,  avg # of iterations =  3.7

     total cpu time spent up to now is     27.54 secs

     total energy              =  -209.49413146 ryd
     estimated scf accuracy    <     0.00000388 ryd

     iteration # 12     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  6.07E-09,  avg # of iterations =  4.3

     total cpu time spent up to now is     30.11 secs

     total energy              =  -209.49413365 ryd
     estimated scf accuracy    <     0.00000433 ryd


     total cpu time spent up to now is     32.20 secs

     End of self-consistent calculation

!    total energy              =  -209.49413488 ryd
     estimated scf accuracy    <     0.00000065 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  2   force =    -0.00001007    0.00016467   -0.00001999
     atom   2 type  1   force =    -0.00001424    0.00001237    0.00003827
     atom   3 type  1   force =    -0.00004530    0.00010475   -0.00005932
     atom   4 type  2   force =     0.00003382    0.00014103   -0.00018160
     atom   5 type  1   force =    -0.00003876    0.00003243   -0.00013273
     atom   6 type  2   force =    -0.00003223   -0.00000721   -0.00017324
     atom   7 type  1   force =    -0.00004009    0.00007679    0.00013730
     atom   8 type  1   force =    -0.00000606   -0.00004819   -0.00006458
     atom   9 type  2   force =    -0.00001970   -0.00014764   -0.00014193
     atom  10 type  2   force =     0.00002075   -0.00018103    0.00001522
     atom  11 type  1   force =     0.00002795   -0.00008695   -0.00000023
     atom  12 type  1   force =     0.00001893   -0.00002804    0.00014747
     atom  13 type  2   force =     0.00004076    0.00010451    0.00006335
     atom  14 type  2   force =     0.00007473   -0.00016426    0.00006457
     atom  15 type  2   force =     0.00000220   -0.00002651    0.00026057
     atom  16 type  1   force =    -0.00001268    0.00005328    0.00004687

     Total force =     0.000647     Total SCF correction =     0.001402


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=   -1.94
  -0.00001858   0.00000014  -0.00000017         -2.73      0.02     -0.03
   0.00000014  -0.00001029  -0.00000002          0.02     -1.51      0.00
  -0.00000017  -0.00000002  -0.00001067         -0.03      0.00     -1.57


     Parrinello-Rahman Damped Cell-Dynamics Minimization
     convergence thresholds: EPSE = 0.10E-03  EPSF = 0.40E-03  EPSP = 0.50E+00

     Entering Dynamics;  it =     1   time =  0.00000 pico-seconds

  new lattice vectors (alat unit) :
   0.999999960   0.000000000   0.000000000
   0.000000000   2.340276143   0.000000000
  -0.000000001   0.000000000   2.340276143
  new unit-cell volume =   2883.5666 (a.u.)^3
  new positions in cryst coord
N        0.499380448  -0.052183941   0.126291113
B        0.164245854  -0.036644631   0.126294431
B       -0.335697516   0.011115641   0.241523960
N       -0.000611582   0.000114005   0.252536172
B        0.164259343   0.126386219   0.289194955
N        0.499383204   0.126393838   0.304757172
B       -0.335728076   0.010992689   0.010987113
B       -0.335725411   0.241603240   0.241395573
N       -0.000633330   0.252614195   0.252394656
N        0.499347077   0.304775112   0.126091828
B        0.164211956   0.289236550   0.126113890
B       -0.335753463   0.241468487   0.010858335
N       -0.000638785  -0.000017395   0.000019527
N       -0.000661288   0.252466555  -0.000120820
N        0.499352259   0.126193896  -0.052392090
B        0.164231976   0.126205211  -0.036794508
  new positions in cart coord (alat unit)
N        0.499380428  -0.122124831   0.295556079
B        0.164245847  -0.085758556   0.295563844
B       -0.335697502   0.026013669   0.565232761
N       -0.000611582   0.000266803   0.591004378
B        0.164259337   0.295778652   0.676796053
N        0.499383184   0.295796484   0.713215939
B       -0.335728063   0.025725927   0.025712879
B       -0.335725397   0.565418298   0.564932301
N       -0.000633330   0.591186974   0.590673191
N        0.499347057   0.713257923   0.295089698
B        0.164211950   0.676893397   0.295141328
B       -0.335753450   0.565102940   0.025411502
N       -0.000638785  -0.000040709   0.000045699
N       -0.000661288   0.590841456  -0.000282752
N        0.499352239   0.295328564  -0.122611959
B        0.164231970   0.295355045  -0.086109309

     Ekin =     0.00000000 Ryd   T =    0.0 K  Etot =  -209.49413488

     NEW-OLD atomic charge density approx. for the potential
  NEW K-POINTS
   0.0833333   0.0000000   0.0000000   0.6666667
   0.2500000   0.0000000   0.0000000   0.6666667
   0.4166667   0.0000000   0.0000000   0.6666667

     total cpu time spent up to now is     41.82 secs

     Self-consistent Calculation

     iteration #  1     ecut=    35.00 ryd     beta=0.15
     Davidson diagonalization (with overlap)
     ethr =  1.00E-05,  avg # of iterations =  2.0

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

     Davidson diagonalization (with overlap)
     ethr =  9.68E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is     44.79 secs

     End of self-consistent calculation

!    total energy              =  -209.49415398 ryd
     estimated scf accuracy    <     0.00000068 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  2   force =    -0.00002733   -0.00001631    0.00000017
     atom   2 type  1   force =    -0.00004559    0.00001704    0.00002749
     atom   3 type  1   force =    -0.00004336    0.00011056   -0.00002767
     atom   4 type  2   force =    -0.00000177    0.00002277   -0.00011466
     atom   5 type  1   force =    -0.00002565    0.00004549   -0.00012336
     atom   6 type  2   force =    -0.00000297   -0.00002501   -0.00003472
     atom   7 type  1   force =    -0.00000558    0.00008407    0.00010816
     atom   8 type  1   force =     0.00002779   -0.00005580   -0.00003582
     atom   9 type  2   force =    -0.00001384   -0.00007975   -0.00010757
     atom  10 type  2   force =     0.00000353   -0.00000007   -0.00000444
     atom  11 type  1   force =    -0.00000348   -0.00009170    0.00000976
     atom  12 type  1   force =     0.00002145   -0.00003381    0.00011541
     atom  13 type  2   force =     0.00004664    0.00003672    0.00002990
     atom  14 type  2   force =     0.00003904   -0.00004607   -0.00000093
     atom  15 type  2   force =     0.00003154   -0.00000831    0.00012058
     atom  16 type  1   force =    -0.00000043    0.00004016    0.00003770

     Total force =     0.000380     Total SCF correction =     0.002323


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=   -2.11
  -0.00001899   0.00000014  -0.00000017         -2.79      0.02     -0.03
   0.00000014  -0.00001184   0.00000000          0.02     -1.74      0.00
  -0.00000017   0.00000000  -0.00001211         -0.03      0.00     -1.78


     Entering Dynamics;  it =     2   time =  0.00005 pico-seconds

  new lattice vectors (alat unit) :
   0.999999859   0.000000001  -0.000000001
   0.000000001   2.340276117   0.000000000
  -0.000000002   0.000000000   2.340276116
  new unit-cell volume =   2883.5663 (a.u.)^3
  new positions in cryst coord
N        0.499380447  -0.052183941   0.126291113
B        0.164245853  -0.036644631   0.126294431
B       -0.335697516   0.011115641   0.241523960
N       -0.000611582   0.000114005   0.252536171
B        0.164259343   0.126386219   0.289194954
N        0.499383204   0.126393838   0.304757172
B       -0.335728076   0.010992690   0.010987114
B       -0.335725411   0.241603239   0.241395573
N       -0.000633330   0.252614194   0.252394655
N        0.499347077   0.304775112   0.126091828
B        0.164211956   0.289236549   0.126113890
B       -0.335753462   0.241468487   0.010858336
N       -0.000638785  -0.000017395   0.000019527
N       -0.000661288   0.252466555  -0.000120820
N        0.499352260   0.126193896  -0.052392089
B        0.164231976   0.126205211  -0.036794508
  new positions in cart coord (alat unit)
N        0.499380377  -0.122124830   0.295556075
B        0.164245830  -0.085758555   0.295563841
B       -0.335697469   0.026013669   0.565232755
N       -0.000611582   0.000266803   0.591004369
B        0.164259319   0.295778650   0.676796043
N        0.499383134   0.295796481   0.713215931
B       -0.335728029   0.025725929   0.025712882
B       -0.335725363   0.565418291   0.564932295
N       -0.000633330   0.591186966   0.590673183
N        0.499347007   0.713257916   0.295089694
B        0.164211933   0.676893389   0.295141325
B       -0.335753415   0.565102933   0.025411504
N       -0.000638785  -0.000040709   0.000045699
N       -0.000661287   0.590841450  -0.000282753
N        0.499352190   0.295328561  -0.122611955
B        0.164231953   0.295355042  -0.086109308

     Ekin =     0.00000000 Ryd   T =    0.0 K  Etot =  -209.49415398

     NEW-OLD atomic charge density approx. for the potential


I guess there are some hidden problems in the code. Did you have the same problem?

  Best wishes,
    Sergey



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