The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

Hi,

well, this probably isn't your direct problem, but note that for
non-zero q, the ddk calculation is unnecessary, it's only needed at
q=0 (in fact it is only possible to do at q=0). Also, in general for
ddk you should use iscf=-3, and getwfk 1 (not getden) so also you
should have prtwf 1 in your first dataset.

Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca



2009/8/4 yx_pxmu <yx_pxmu@163.com>:
> Dear all,
>    I try to use ABINIT to calculate the phonon spectrum of VO2 . I first did
> a simpler test calculation to get the phonon frequencies of a non-zero q
> (The q=0 get a good convergence). The err in log file reads :
> " scfcge : ERROR -
>   Potential-based CG line minimization not converged after 13 restarts.
>   Action : read the eventual warnings about lack of convergence.
>   Some might be relevant. Otherwise, raise nband.  "
>   Any suggestion would be appreciable.
>
> Yuanxun
> From:Shanghai institute of ceramic Chinese academy of science.
>
> My input file follows:
> #####################################
> #GS
> ndtset         3
> kptopt1        1
> tolvrs1        1.0d-18            ( I've also tried 1.0d-22,but got the same
> err .)
> iscf1          5                  ( I've also tried 7,but got the same err
> .)
> prtden1        1
> ######################################
> #d/dk
> nqpt2         1
> qpt2          0.25 0 0
> kptopt2       3
> iscf2         -2
> tolwfr2       1.0d-18
> #------------------------------------
> getwfk2       1
> getden2       1
> ######################################
> #response function
> rfphon3       1
> rfatpol3      1 6
> rfdir3        1 1 1
> nqpt3         1
> qpt3          0.25 0 0
> kptopt3       3
> iscf3         5
> tolvrs3       1.0d-8
> #------------------------------------
> getwfk3       1
> getwfq3       2
> ######################################
> #structure
>  acell        8.7981852893E+00  8.7981852893E+00  5.5222825499E+00 Boh
> r
> rprim         1.0 0 0
>               0 1.0 0
>               0 0 1.0
> #-------------------------------------
> ntypat        2
> znucl         23 8
> natom         6
> typat         2*1 4*2
>       xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
>               5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
>               3.0032619813E-01  3.0032619813E-01  0.0000000000E+00
>               6.9967380187E-01  6.9967380187E-01  0.0000000000E+00
>               8.0032619813E-01  1.9967380187E-01  5.0000000000E-01
>               1.9967380187E-01  8.0032619813E-01  5.0000000000E-01
> ######################################
> #precision control
> occopt        4
> tsmear        0.04
> nband         30                   ( I've tried 26,28,30,32,but got the same
> err .)
> ecut          30                   ( I've tried 25,30,35,40,but got the same
> err .)
> ngkpt         4 4 6                ( I've tried 4 4 6 ,6 6 10 ,8 8 14,but
> got the same err .)
> nstep         60
> ######################################
> Thanks for reading!
>
> The lines containing "ETOT" in the output file read:
>  ETOT  1  -72.214162344706    -7.221E+01 2.660E-01 1.677E+04 1.275E-01
> 1.275E-01
>  ETOT  2  -72.567460889776    -3.533E-01 1.572E-01 2.573E+04 3.519E-01
> 2.243E-01
>  ETOT  3  -77.783383017394    -5.216E+00 1.015E-01 5.862E+03 8.991E-02
> 1.344E-01
>  ETOT  4  -79.346766840809    -1.563E+00 1.446E-01 2.039E+03 5.631E-02
> 7.812E-02
>  ETOT  5  -70.039746966956     9.307E+00 1.743E-01 2.145E+04 2.325E-01
> 1.543E-01
>  ETOT  6  -79.976737010532    -9937E+00 4.236E-02 7.373E+02 2.079E-01
> 5.352E-02
>  ETOT  7  -75.534724649794     4.442E+00 1.141E-02 9.631E+03 1.654E-01
> 1.119E-01
>  ETOT  8  -80.278519006651    -4.744E+00 6.465E-03 1.793E+02 1.434E-01
> 3.147E-02
>  ETOT  9  -80.369668238797    -9.115E-02 2.044E-03 3.784E+01 2.655E-02
> 4.919E-03
>  ETOT 10  -80.377858476910    -8.190E-03 1.464E-03 9.997E+00 4.773E-03
> 9.692E-03
>  ETOT 11  -80.382675423399    -4.817E-03 6.448E-04 6.777E-01 6.736E-03
> 2.956E-03
>  ETOT 12  -80.382762746188    -8.732E-05 5.654E-04 2.183E-01 1.272E-03
> 1.685E-03
>  ETOT 13  -80.382786516354    -2.377E-05 3.094E-04 5.842E-02 1.222E-03
> 4.627E-04
>  ETOT 14  -80.382793760418    -7.244E-06 2.113E-04 2.970E-02 2.039E-04
> 2.588E-04
>  ETOT 15  -80.382799841715    -6.081E-06 1.482E-04 7.538E-03 3.025E-06
> 2.558E-04
>  ETOT 16  -80.382801518852    -1.677E-06 7.492E-05 3.288E-04 3.003E-04
> 4.450E-05
>  ETOT 17  -80.382801526063    -7.211E-09 6.844E-05 4.114E-04 1.271E-05
> 5.721E-05
>  ETOT 18  -80.382801581154    -5.509E-08 2.579E-05 1.928E-04 5.631E-05
> 8.930E-07
>  ETOT 19  -80.382801608969    -2.782E-08 3.090E-05 1.184E-04 7.630E-06
> 6.737E-06
>  ETOT 20  -80.382801627564    -1.860E-08 1.062E-05 2.682E-05 1.331E-06
> 5.407E-06
>  ETOT 21  -80.382801631668    -4.104E-09 1.390E-05 5.124E-06 1.311E-05
> 1.852E-05
>  ETOT 22  -80.382801632491    -8.232E-10 5.193E-06 3.795E-06 1.580E-06
> 1.694E-05
>  ETOT 23  -80.382801633540    -1.049E-09 6.207E-06 4.962E-07 2.903E-06
> 1.403E-05
>  ETOT 24  -80.382801633603    -6.239E-11 4.322E-06 3.007E-07 1.178E-06
> 1.286E-05
>  ETOT 25  -80.382801633645    -4.206E-11 2.765E-06 8.678E-08 6.854E-08
> 1.279E-05
>  ETOT 26  -80.382801633656    -1.180E-11 3.605E-06 1.933E-08 8.000E-07
> 1.199E-05
>  ETOT 27  -80.382801633662    -5.414E-12 1.303E-06 3.442E-09 1.568E-07
> 1.183E-05
>  ETOT 28  -80.382801633662    -6.821E-13 3.005E-06 6.703E-10 2.453E-07
> 1.208E-05
>  ETOT 29  -80.382801633662     3.268E-13 1.085E-06 1.335E-10 3.698E-08
> 1.211E-05
>  ETOT 30  -80.382801633663    -8.527E-13 2.503E-06 1.121E-10 2.826E-08
> 1.214E-05
>  ETOT 31  -80.382801633663    -3.695E-13 9.025E-07 5.880E-11 1.204E-08
> 1.215E-05
>  ETOT 32  -80.382801633662     1.634E-12 2.083E-06 3.863E-12 4.856E-11
> 1.215E-05
>  ETOT 33  -80.382801633664    -2.103E-12 7.502E-07 2.023E-12 2.168E-09
> 1.215E-05
>  ETOT 34  -80.382801633662     2.302E-12 1.733E-06 1.142E-12 6.774E-10
> 1.215E-05
>  ETOT 35  -80.382801633664    -2.359E-12 6.232E-07 2.071E-13 3.497E-09
> 1.215E-05
>  ETOT 36  -80.382801633662     1.492E-12 1.441E-06 1.115E-13 1.349E-09
> 1.215E-05
>  ETOT 37  -80.382801633663    -1.990E-13 5.175E-07 1.818E-14 1.134E-09
> 1.215E-05
>  ETOT 38  -80.382801633663    -4.263E-13 1.197E-06 8.431E-15 7.260E-11
> 1.215E-05
>  ETOT 39  -80.382801633663     4.547E-13 4.295E-07 1.948E-15 1.828E-10
> 1.215E-05
>  ETOT 40  -80.382801633663    -3.411E-13 9.950E-07 5.958E-16 3.749E-11
> 1.215E-05
>  ETOT 41  -80.382801633663     1.421E-14 3.564E-07 2.820E-17 3.306E-11
> 1.215E-05
>  ETOT 42  -80.382801633663     1.847E-13 8.265E-07 2.465E-17 1.141E-11
> 1.215E-05
>  ETOT 43  -80.382801633663    -1.563E-13 2.957E-07 1.521E-17 1.180E-11
> 1.215E-05
>  ETOT 44  -80.382801633663    -4.263E-13 6.865E-07 3.331E-18 1.249E-11
> 1.215E-05
>  ETOT 45  -80.382801633664    -4.263E-13 2.452E-07 2.100E-18 3.496E-12
> 1.215E-05
>  ETOT 46  -80.382801633663     1.108E-12 5.701E-07 1.159E-18 4.649E-12
> 1.215E-05
>  ETOT 47  -80.382801633663    -3.268E-13 2.034E-07 6.494E-19 9.468E-14
> 1.215E-05
> -ETOT  1   579226.60386395      5.703E+05 4.528E+01 2.940E+10
>  ETOT  2   60585713.302042      6.001E+07 2.405E+02 2.890E+12
>  ETOT  3   3834.0678048743     -6.058E+07 1.436E+02 3.680E+07
>  ETOT  4   1560462.1758567      1.557E+06 1.521E+01 7.279E+10
>  ETOT  5   268277.63779025     -1.292E+06 4.855E+00 1.127E+10
>  ETOT  6   167849.44555577     -1.004E+05 3.572E-01 6.914E+09
>  ETOT  7   704.07289544310     -1.671E+05 1.365E+00 1.484E+07
>  ETOT  8   722.32377937171      1.825E+01 1.012E-01 1.609E+07
>  ETOT  9   61721.936530391      6.100E+04 3.449E-01 2.839E+09
>  ETOT 10   699938.19524782      6.382E+05 5.824E+00 2.953E+10
>  ETOT 11   82696.583049044     -6.172E+05 4.683E+00 3.750E+09
>  ETOT 12   375383.08883592      2.927E+05 2.643E+00 1.573E+10
>  ETOT 13   321.83389588501     -3.751E+05 1.136E+00 3.461E+06
>  ETOT 14   8107.6947071741      7.786E+03 1.094E-01 4.316E+08
>  ETOT 15   308.83380540336     -7.799E+03 4.703E-02 4.078E+06
>  ETOT 16   4152.0183193615      3.843E+03 1.348E-02 2.278E+08
>  ETOT 17   308.83110085126     -3.843E+03 1.499E-02 4.279E+06
>  ETOT 18   2168.8076039634      1.860E+03 8.404E-04 1.230E+08
>  ETOT 19   2168.8004836583     -7.120E-03 2.053E-05 1.230E+08
>  ETOT 20   825.52095776950     -1.343E+03 5.356E-04 4.688E+07
>  ETOT 21   4402.1816682137      3.577E+03 7.234E-04 2.370E+08
>  ETOT 22   242.85144840894     -4.159E+03 1.499E-03 3.361E+06
>  ETOT 23   780.44670331167      5.376E+02 1.087E-04 4.413E+07
>  ETOT 24   787.99159081965      7.545E+00 1.006E-04 4.475E+07
>  ETOT 25   764.08912915328     -2.390E+01 4.624E-05 4.341E+07
>  ETOT 26   197.04566659588     -5.670E+02 9.393E-02 3.227E+06
>  ETOT 27   71.238693996673     -1.258E+02 1.767E-03 1.850E+05
>  ETOT 28   33.748351969587     -3.749E+01 8.639E-03 5.620E+04
>  ETOT 29   36.349993887718      2.602E+00 2.465E-04 4.826E+05
>  ETOT 30   39.296756172271      2.947E+00 6.840E-05 7.688E+05
>  ETOT 31   42.979897452098      3.683E+00 8.948E-06 1.063E+06
>  ETOT 32   44.755927843542      1.776E+00 2.066E-06 1.206E+06
>  ETOT 33   45.708656521270      9.527E-01 1.096E-06 1.285E+06
>  ETOT 34   46.263485853280      5.548E-01 5.231E-07 1.331E+06
>  ETOT 35   46.605330231469      3.418E-01 2.538E-07 1.360E+06
>  ETOT 36   46.824256849241      2.189E-01 1.229E-07 1.379E+06
>  ETOT 37   46.968269611194      1.440E-01 5.968E-08 1.391E+06
>  ETOT 38   47.064787368534      9.652E-02 2.906E-08 1.400E+06
>  ETOT 39   47.130323056750      6.554E-02 1.416E-08 1.405E+06
>  ETOT 40   47.175229806642      4.491E-02 6.895E-09 1.409E+06
>  ETOT 41   47.206198483927      3.097E-02 3.356E-09 1.412E+06
> Thanks for reading.
>
>
>
>
>
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