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
Code: Select all
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
