The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

As the message says, if your final ETOT converges, you should be fine
(it's more a warning than an error). How many of these do you get, and
do you get them for the last iterations? For the GS or the RF run?

You should definitely run it longer, as it looks like it is converging
(the 1st order wf are fine, and the energy is getting there slowly).
Use iscf 7 by all means! It should be much faster. Could also increase
nline, eg to 9 or so, and use iprcel 45 for the GS run.

Matthieu

On Wed, Aug 5, 2009 at 10:55 AM, Josef Zwanziger<jzwanzig@gmail.com> wrote:
> 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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>
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500