electronic convergence problem using GGA

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luke419
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electronic convergence problem using GGA

#1 Post by luke419 » 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,
Last edited by luke419 on Sun Apr 19, 2009 12:34 am, edited 1 time in total.

support_vasp
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Re: electronic convergence problem using GGA

#2 Post by support_vasp » Wed Sep 11, 2024 2:00 pm

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,

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