electronic convergence problem using GGA
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 37
- Joined: Sun Nov 16, 2008 12:37 am
- License Nr.: 141 (vasp.4.6+paw)
electronic convergence problem using GGA
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,
Last edited by luke419 on Sun Apr 19, 2009 12:34 am, edited 1 time in total.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: electronic convergence problem using GGA
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP