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[abinit-forum] {Spam?} convergence problem about Response-function calculation of phonon frequencies at non-zero q
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- From: yx_pxmu <yx_pxmu@163.com>
- To: forum@abinit.org
- Subject: [abinit-forum] {Spam?} convergence problem about Response-function calculation of phonon frequencies at non-zero q
- Date: Tue, 4 Aug 2009 15:08:57 +0800 (CST)
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.
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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