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Regading ionic relaxation of magnetic system

Posted: Mon May 08, 2023 2:12 pm
by rajaraman
hi,
I am trying to optimize a highly magnetic system(dimer)[Fe(+3)-O-Fe(+3)]+4. I am able to do (optimize) spin unpolarized calculations for this system successfully. However, my trials for spin-polarized calculations were unsuccessful(for high spin and low spin tried). Always, getting BRMIX: very serious problems the old and the new charge density differ old charge density: 262.00000 new 257.99999. I tried changing INCAR variables, but nothing worked. please help.

INCAR

Code: Select all

System = catalyst
   NCORE    =   48
   NSIM     =   4
   ALGO     =   FAST
   EDIFF    =   0.00001
   EDIFFG   =  -0.01
   IBRION   =   2
   NSW      =   1000
   POTIM    =   0.5
   ISIF     =   2
   ISMEAR   =   0
   PREC     =   Medium
   SIGMA    =   0.05
   ISPIN    =   2
   NELM     =   100
   NELMIN   =   4
   NELMDL   =   0
   LORBIT   =   11
   NEDOS    =  500
   LREAL    = Auto     ! evaluate projection operators in real space
   LCHARG   =  .TRUE.
   MAGMOM   = 2*5 40*0 30*0 10*0 1*0
   NUPDOWN  = 10
   NELECT   = 258
POSCAR

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1
1.0
       19.6364612579         0.0000000000         0.0000000000
        0.0000000000        19.6364612579         0.0000000000
        0.0000000000         0.0000000000        19.6364612579
   Fe    C    H    N    O
    2   40   30   10    1
Cartesian
        5.932093        6.652433        9.382294
        8.079813        9.186458        10.424036
        4.105589        6.806974        11.870028
        3.685554        6.542305        13.137371
        4.390736        5.598991        13.868383
        5.500047        4.985853        13.297697
        5.862307        5.311609        12.007451
        7.042363        4.719096        11.341332
        7.858998        3.806608        11.957826
        8.972319        3.320289        11.272621
        9.217451        3.737528        10.007187
        8.341875        4.668056        9.417414
        8.029996        5.878791        7.222468
        8.678700        6.003776        5.972303
        8.122896        6.821669        5.029430
        6.938368        7.495615        5.317636
        6.365342        7.343991        6.554441
        5.109308        8.039399        6.926627
        4.467515        8.927304        6.050557
        3.293355        9.524638        6.447556
        2.771380        9.250876        7.699630
        3.466210        8.372327        8.503171
        6.315991        11.524781       11.511201
        5.643513        12.237058       12.478887
        5.599441        11.748717       13.759590
        6.253816        10.573562       14.055431
        6.920368        9.895826        13.038121
        7.695337        8.654892        13.282428
        7.613495        7.952421        14.477241
        8.397321        6.823981        14.645203
        9.246234        6.427966        13.654616
        9.296171        7.175248        12.455983
        10.449978       7.160659        10.232408
        11.519435       6.525671        9.583466
        11.840387       6.887788        8.306581
        11.094293       7.880658        7.663366
        10.032876       8.449311        8.340937
        9.139961        9.430804        7.686270
        9.228109        9.757318        6.336855
        8.278296        10.588705       5.775712
        7.248268        11.067324       6.544897
        7.226695        10.724718       7.886678
        3.624064        7.450861        11.362327
        2.934714        6.988616        13.509557
        4.118994        5.374148        14.750179
        6.004601        4.348133        13.792036
        7.669325        3.508325        12.841530
        9.555977        2.700285        11.690615
        9.967648        3.406712        9.526207
        9.483075        5.529581        5.790981
        8.540695        6.929436        4.183899
        6.531921        8.053718        4.664877
        4.838083        9.113078        5.195483
        2.843034        10.123056       5.863510
        1.963646        9.653465        7.993562
        3.110326        8.172652        9.360155
        6.332364        11.858690       10.621771
        5.216478        13.057379       12.261301
        5.122797        12.215301       14.437160
        6.249690        10.228571       14.941044
        7.029326        8.242721        15.168172
        8.344604        6.323478        15.452562
        9.796621        5.661318        13.767226
        12.016987       5.849586        10.028183
        12.564999       6.468913        7.858048
        11.312874       8.157751        6.781570
        9.934612        9.410011        5.806250
        8.337376        10.829235       4.859560
        6.570636        11.616039       6.168894
        6.528599        11.067755       8.432551
        9.402331        4.704762        7.831327
        10.640559       6.042290        11.749783
        5.156998        6.210312        11.301251
        7.289899        5.170744        10.070171
        8.653235        5.055929        8.130985
        6.917828        6.536407        7.512582
        4.609877        7.788469        8.140527
        6.947331        10.377905       11.784140
        8.524939        8.258675        12.270844
        10.165545       6.739242        11.499750
        9.714370        8.097301        9.612096
        8.146388        9.931682        8.449729
        6.713728        8.127927        10.006423

Re: Regading ionic relaxation of magnetic system

Posted: Tue May 09, 2023 1:48 pm
by andreas.singraber
Hello!

Can you please attach all useful input (INCAR, KPOINTS, POTCAR POSCAR, job script) and output files (OUTCAR, stdout) in a zipped archive according to the forum posting guidelines. Thank you!

Best,
Andreas Singraber

Re: Regading ionic relaxation of magnetic system

Posted: Wed May 10, 2023 3:20 am
by rajaraman
I attached the important files(input and output).