electronic convergence problem using GGA
Posted: Sun Apr 19, 2009 12:34 am
I'd like to perform a job of single point energy of material including Ni metal ion of Ni2+ (the number of unpaired electron is 2 per one Ni metal ion) and total number of Ni is 6, and hence, total numober of unpaied electron is 12.
My previous calculation using LDA showed a sucessful convergence of it.
This time I use GGA method for it but it does not showed a good coonvergence.
It does not converge up to 400 steps when I using Algo=fast.
Even if I used Algo=Normal, it still does not converged.
I use the following parameter values for some input vallues of INCAR file.
...
...
...
NELMDL = -11
Algo = Fast
...
...
...
Ionic Relaxation:
NSW = 0
IBRION = -1
EDIFFG = -1E-2
ISIF = 4
ISYM = 2
ISPIN = 2
NUPDOWN = 12
DOS related values:
ISMEAR = -5
SIGMA = 0.2
...
...
...
The result is as follows.
...
...
...
RMM: 346 -0.299863850996E+03 -0.79376E-01 -0.30738E-02 9488 0.639E-01 0.115E+01
RMM: 347 -0.299730098990E+03 0.13375E+00 -0.12563E-02 9293 0.366E-01 0.112E+01
RMM: 348 -0.299651103385E+03 0.78996E-01 -0.68494E-03 9908 0.239E-01 0.109E+01
RMM: 349 -0.299634436344E+03 0.16667E-01 -0.34884E-03 10326 0.150E-01 0.122E+01
RMM: 350 -0.299747322823E+03 -0.11289E+00 -0.71011E-02 9199 0.926E-01 0.135E+01
RMM: 351 -0.299631131717E+03 0.11619E+00 -0.14009E-02 9889 0.402E-01 0.137E+01
RMM: 352 -0.299614733571E+03 0.16398E-01 -0.27150E-03 10252 0.163E-01 0.137E+01
RMM: 353 -0.299632936692E+03 -0.18203E-01 -0.22448E-03 10049 0.128E-01 0.137E+01
RMM: 354 -0.299651214803E+03 -0.18278E-01 -0.69248E-04 10909 0.721E-02 0.137E+01
RMM: 355 -0.299695697488E+03 -0.44483E-01 -0.26114E-03 9489 0.138E-01 0.139E+01
RMM: 356 -0.299716919327E+03 -0.21222E-01 -0.11357E-03 10180 0.999E-02 0.139E+01
RMM: 357 -0.299830772907E+03 -0.11385E+00 -0.85396E-03 9491 0.250E-01 0.138E+01
RMM: 358 -0.299857577914E+03 -0.26805E-01 -0.44896E-03 9786 0.187E-01 0.134E+01
RMM: 359 -0.300054444621E+03 -0.19687E+00 -0.12064E-02 9564 0.286E-01 0.181E+01
RMM: 360 -0.299840271235E+03 0.21417E+00 -0.54438E-02 9079 0.927E-01 0.167E+01
RMM: 361 -0.299682431600E+03 0.15784E+00 -0.17675E-02 10308 0.361E-01 0.128E+01
RMM: 362 -0.299712500823E+03 -0.30069E-01 -0.11171E-01 9236 0.111E+00 0.161E+01
RMM: 363 -0.299692516923E+03 0.19984E-01 -0.28787E-02 9848 0.703E-01 0.149E+01
RMM: 364 -0.299626324292E+03 0.66193E-01 -0.11113E-02 9535 0.315E-01 0.887E+00
RMM: 365 -0.299823784754E+03 -0.19746E+00 -0.11162E-01 9094 0.111E+00 0.129E+01
What's wrong with it and what should I do for it?
With best regards,
My previous calculation using LDA showed a sucessful convergence of it.
This time I use GGA method for it but it does not showed a good coonvergence.
It does not converge up to 400 steps when I using Algo=fast.
Even if I used Algo=Normal, it still does not converged.
I use the following parameter values for some input vallues of INCAR file.
...
...
...
NELMDL = -11
Algo = Fast
...
...
...
Ionic Relaxation:
NSW = 0
IBRION = -1
EDIFFG = -1E-2
ISIF = 4
ISYM = 2
ISPIN = 2
NUPDOWN = 12
DOS related values:
ISMEAR = -5
SIGMA = 0.2
...
...
...
The result is as follows.
...
...
...
RMM: 346 -0.299863850996E+03 -0.79376E-01 -0.30738E-02 9488 0.639E-01 0.115E+01
RMM: 347 -0.299730098990E+03 0.13375E+00 -0.12563E-02 9293 0.366E-01 0.112E+01
RMM: 348 -0.299651103385E+03 0.78996E-01 -0.68494E-03 9908 0.239E-01 0.109E+01
RMM: 349 -0.299634436344E+03 0.16667E-01 -0.34884E-03 10326 0.150E-01 0.122E+01
RMM: 350 -0.299747322823E+03 -0.11289E+00 -0.71011E-02 9199 0.926E-01 0.135E+01
RMM: 351 -0.299631131717E+03 0.11619E+00 -0.14009E-02 9889 0.402E-01 0.137E+01
RMM: 352 -0.299614733571E+03 0.16398E-01 -0.27150E-03 10252 0.163E-01 0.137E+01
RMM: 353 -0.299632936692E+03 -0.18203E-01 -0.22448E-03 10049 0.128E-01 0.137E+01
RMM: 354 -0.299651214803E+03 -0.18278E-01 -0.69248E-04 10909 0.721E-02 0.137E+01
RMM: 355 -0.299695697488E+03 -0.44483E-01 -0.26114E-03 9489 0.138E-01 0.139E+01
RMM: 356 -0.299716919327E+03 -0.21222E-01 -0.11357E-03 10180 0.999E-02 0.139E+01
RMM: 357 -0.299830772907E+03 -0.11385E+00 -0.85396E-03 9491 0.250E-01 0.138E+01
RMM: 358 -0.299857577914E+03 -0.26805E-01 -0.44896E-03 9786 0.187E-01 0.134E+01
RMM: 359 -0.300054444621E+03 -0.19687E+00 -0.12064E-02 9564 0.286E-01 0.181E+01
RMM: 360 -0.299840271235E+03 0.21417E+00 -0.54438E-02 9079 0.927E-01 0.167E+01
RMM: 361 -0.299682431600E+03 0.15784E+00 -0.17675E-02 10308 0.361E-01 0.128E+01
RMM: 362 -0.299712500823E+03 -0.30069E-01 -0.11171E-01 9236 0.111E+00 0.161E+01
RMM: 363 -0.299692516923E+03 0.19984E-01 -0.28787E-02 9848 0.703E-01 0.149E+01
RMM: 364 -0.299626324292E+03 0.66193E-01 -0.11113E-02 9535 0.315E-01 0.887E+00
RMM: 365 -0.299823784754E+03 -0.19746E+00 -0.11162E-01 9094 0.111E+00 0.129E+01
What's wrong with it and what should I do for it?
With best regards,