[Wannier] Spin polarized calculations with f-electrons
Mario Burbano
burbanom at tcd.ie
Thu Mar 29 11:09:13 CEST 2012
Dear all,
Over the last few months I have been working on doped (Y, Gd, Sm, La, etc)
and reduced ceria systems. My goal is to perform DFT calculations on these
compounds and then extract the ionic forces and dipoles, which I will then
use to fit an interionic potential model. To this end, I wanted to use the
WCs to extract the dipoles. I have carried out this work using mainly
VASP/Wannier90. I also used CPMD (which can output the WCs) in some cases
to check that the results are consistent. My motivation for using
VASP/Wannier90 is the implementation of the Hubbard (U) correction and the
availability of pseudopotentials for lanthanoid elements.
The results I have obtained so far for yttrium-doped CeO2 and
scandium-doped CeO2 have been consistent with each other using either DFT
program. By this I mean that the forces and the dipole moments obtained
from the DFT codes show excellent agreement between them. However, it is
when I carry out simulations with elements that have f-electrons (Ce3+,
Gd3+, Sm3+) that I start having some serious problems. In the case of
Gd-doped ceria, when I visualize the wannier90_centres.xyz file from the
Wannier90 analysis of the data, I can see that the f-electrons that should
have been assigned to Gd, have instead been localized near the nucleus of
the Ce atoms, in addition to the expected 8 valence electrons. I have
encountered similar problems with systems that include reduced cerium
(Ce3+). In this case the single f-electrons from each Ce3+ are assigned to
a single Ce atom (which according to the VASP output should not be
reduced). These wannier centres are conspicuous among the others given that
their spreads are typically higher (>4 Bohr^2) than those of all the other
WCs in the system (2.5 – 3 Bohr^2). In addition, the up and down spin
components from the wannier90 calculation are the same, which, I think, is
unexpected. Finally, a comparison with the results from CPMD is not
available here because CPMD does not have the DFT+U method implemented.
I am quite confident that the VASP calculations I performed are fine.
Indeed, I have plotted the electronic density of states for said
calculations from VASP and I found them to be in accordance with what would
be expected, i.e. in the case of Gd-doped ceria, the Gd f-states are deep
in the valence band. The calculation also showed charges consistent with Ce
being 4+ and Gd being 3+ and the magnetization of the Gd ions is 7, which
is consistent with the literature.
My question is if there is a specific set of keywords that I need to use
for these f-electron systems. To this end, I attach my wannier90.win,
wannier90.wout, INCAR file from VASP. A plot of the EDOS for Gd-doped ceria
is also available upon request. I would greatly appreciate some help with
this issue.
Mario Burbano
INCAR
SYSTEM = CeO2
Start parameter for this Run:
NWRITE = 2
LPETIM=F write-flag & timer
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 1
Electronic Relaxation 1
PREC = normal
ENMAX = 500.00 eV Use no more than 400 for hyb
NELM = 150 Or use 150 depending on system
INIWAV = 1 random initial wavefunctions
EDIFF = 1E-05
Ionic Relaxation
EDIFFG = -0.01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 40 inner block and outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
!POTIM = 0.2
!TEBEG = 1200
ISIF = 2 stress and relaxation
IWAVPR = 1 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym
LCORR = F Harris-correction to forces
ISMEAR = 0
LMAXMIX = 6
!NPAR = 4
ALGO = Normal
LREAL = A
ROPT = 1E-04 1E-04 1E-04
ISPIN = 2
!MAGMOM = 63*0.0 2*7.0 30*0.0
LORBIT = 12
!NBANDS = 576
!LWANNIER90 = .TRUE.
LWANNIER90_RUN = .TRUE.
LWRITE_MMN_AMN = .TRUE.
LASPH = .TRUE.
LORBIT = 12
LDAU = .TRUE. DFT+U Parameters
LDAUL = -1 3 3
LDAUU = 0 5 7
LDAUJ = 0 0 0
LMAXMIX = 6
LASPH = .TRUE.
wannier90.win
num_wann = 394
exclude_bands : 395-516
translate_home_cell = T
write_xyz = T
num_iter = 10000
!restart = default
length_unit = bohr
conv_tol = 1E-05
conv_window = 2
use_bloch_phases = T
begin unit_cell_cart
11.0999000 0.0000000 0.0000000
0.0000000 11.0999000 0.0000000
0.0000000 0.0000000 11.0999000
end unit_cell_cart
begin atoms_cart
O 1.0910258 1.5555279 1.1133891
O 1.6168928 1.4308410 6.8344120
O 1.2726312 7.1209920 1.5239751
O 6.7235477 1.3062118 1.5243693
O 6.9849921 1.2755700 7.0070873
O 7.0117723 6.9623947 1.3763876
O 6.9734855 6.8747087 7.0389660
O 1.2816080 4.2024615 1.5141458
O 1.3287112 4.3624672 6.9362300
O 1.2972118 9.4526459 1.3483589
O 1.3706034 9.6482123 6.9524353
O 7.1090675 4.1821279 1.1530493
O 7.1452833 4.1399094 6.6534944
O 6.8159130 9.5397849 1.4425250
O 7.0278822 9.4519766 6.9553476
O 3.8301972 1.6956449 1.5085080
O 4.1800092 1.2534059 6.6640303
O 4.2504328 6.8128734 1.5556019
O 3.9247379 6.7899324 6.9399874
O 9.5556851 1.1386685 1.2527318
O 9.6036212 1.1291998 6.7260156
O 9.5866608 7.0162440 1.2348022
O 9.7441521 6.6994064 6.7313684
O 4.0548661 4.3197004 1.1723938
O 4.1273180 4.3148634 6.8252434
O 4.1772558 9.8811025 1.4115724
O 4.2169280 9.6342031 7.0420338
O 9.7559647 4.2100936 1.2570907
O 9.8481326 4.0300227 6.9914025
O 9.5395371 9.6699812 1.3797357
O 9.7535514 9.5559178 7.0318532
O 1.6712692 1.4300929 4.0238828
O 1.2543316 1.3619023 9.5704645
O 1.4847537 6.7609402 4.3163762
O 1.2548616 6.9356260 9.7869100
O 7.2461518 1.3818800 4.2487517
O 6.7620253 1.5077195 9.8902004
O 7.1182846 7.1713511 4.3022937
O 7.0775316 6.9802018 9.7163932
O 1.3355604 3.9342011 4.1256461
O 1.3149627 4.1328975 9.5825493
O 1.5207152 9.3671966 4.1077831
O 1.2353957 9.4353610 9.7722335
O 6.9859142 4.3444563 3.9066656
O 7.0419841 4.2985905 9.5477929
O 6.9607615 9.9409150 4.4807489
O 6.8498114 9.9006835 9.7935517
O 4.2730595 1.7229243 4.1831688
O 3.9713144 1.4241965 9.7405612
O 4.1850513 6.8978010 4.0957753
O 4.0475432 6.8265599 9.7106643
O 10.0315959 1.3967283 3.8460075
O 9.5551204 1.2485580 9.3996756
O 9.7999703 6.8490059 3.9202658
O 9.6494379 6.9913007 9.6843607
O 4.2028441 4.1931154 4.0845843
O 4.1862072 4.3245559 9.5876039
O 4.1470296 9.7356322 4.3733518
O 4.1740254 9.6720670 9.7716207
O 9.7654108 4.1122673 4.1680258
O 9.7818919 3.9942592 9.7749854
O 9.5273401 9.6357585 4.1431350
O 9.6338072 9.5554361 9.5372859
Gd 5.7302426 2.7687112 2.8334760
Gd 10.9789137 10.9654572 0.0105097
Ce 0.1778309 0.3185873 5.4495023
Ce 11.0260132 5.4730070 11.0700061
Ce 10.9607076 5.5356176 5.4386890
Ce 5.4440578 0.0834043 0.1366895
Ce 5.6382141 0.1742708 5.4959768
Ce 5.4885401 5.5045347 0.0919183
Ce 5.7278683 5.5908857 5.5776579
Ce 2.7531946 2.6635696 11.0489633
Ce 2.7925504 2.9913267 5.4315247
Ce 2.7046285 8.3944282 0.0673516
Ce 2.8253220 8.2792851 5.6985709
Ce 8.2519614 2.7117986 11.0442467
Ce 8.4126651 2.7737429 5.5618419
Ce 8.1952205 8.1584337 0.0519898
Ce 8.3428229 8.4431157 5.6094422
Ce 3.0058818 11.0854546 2.9571521
Ce 2.7320840 0.0080979 8.2708000
Ce 2.9056957 5.4776607 2.7579451
Ce 2.6843252 5.6239897 8.3753906
Ce 8.4102373 11.0299493 2.7425168
Ce 8.2087693 10.9612438 8.3471079
Ce 8.3530073 5.5853908 2.6058968
Ce 8.3022411 5.5315589 8.3088875
Ce 11.0936636 2.8089634 2.6070143
Ce 11.0195643 2.5974887 8.4131393
Ce 0.0012041 8.3390840 2.8207236
Ce 0.0256974 8.3442472 8.3057507
Ce 5.3643603 2.7681623 8.3381502
Ce 5.5863572 8.2839246 2.8753859
Ce 5.5999122 8.4307771 8.3534403
end atoms_cart
mp_grid = 1 1 1
begin kpoints
0.000000000000 0.000000000000 0.000000000000
end kpoints
Truncated wannier90.wout
WF centre and spread 315 ( 2.955411, 7.977270, -8.320092 )
3.10397663
WF centre and spread 316 ( 1.983168, -7.084571, 3.330386 )
2.82780519
WF centre and spread 317 ( 8.389708, -8.287388, 8.121573 )
3.04872989
WF centre and spread 318 ( -7.973836, 2.911651, 2.511068 )
3.06077796
WF centre and spread 319 ( -3.401918, 2.461755, 1.944609 )
2.99807308
WF centre and spread 320 ( -2.747481, -7.649929, 7.787093 )
3.10885119
WF centre and spread 321 ( -2.943842, 7.137560, -2.093789 )
2.88281541
WF centre and spread 322 ( -1.987234, -8.089698, -7.978904 )
3.10697570
WF centre and spread 323 ( 2.773243, -8.264631, -2.946507 )
2.99032824
WF centre and spread 324 ( -7.568257, 3.066973, 7.682292 )
2.93448218
WF centre and spread 325 ( 2.813919, 8.344642, 3.277612 )
2.91319501
WF centre and spread 326 ( 10.053932, -5.344354, -4.650336 )
2.47476242
WF centre and spread 327 ( 8.056433, -7.708514, -3.028838 )
3.09028990
WF centre and spread 328 ( -2.112588, 7.406764, 7.518556 )
2.92660667
WF centre and spread 329 ( -7.769204, -3.388896, 2.335361 )
2.87424976
WF centre and spread 330 ( -3.338727, 1.952770, -3.644332 )
2.75161953
WF centre and spread 331 ( -2.122343, 8.371526, 1.936664 )
2.79772379
WF centre and spread 332 ( -2.123271, 8.223344, 8.318030 )
2.95807968
WF centre and spread 333 ( 7.649308, -7.742433, 2.587871 )
3.09400540
WF centre and spread 334 ( -8.553601, -3.383708, 3.220682 )
2.89142249
WF centre and spread 335 ( 2.170253, 7.862902, 8.177933 )
3.01993865
WF centre and spread 336 ( -8.170698, 2.009430, -8.168123 )
2.87459996
WF centre and spread 337 ( -3.378961, -3.125420, 2.321571 )
2.97235965
WF centre and spread 338 ( 7.314661, 7.718848, 1.837712 )
2.82518456
WF centre and spread 339 ( 7.601711, 3.611174, 8.276649 )
2.86500869
WF centre and spread 340 ( 8.260864, -2.292446, -2.068143 )
2.98322396
WF centre and spread 341 ( 1.735624, 3.413602, 2.563879 )
2.83866685
WF centre and spread 342 ( 1.996838, -7.902926, 2.514744 )
3.08720409
WF centre and spread 343 ( -2.013425, 7.984178, -8.201266 )
2.99172689
WF centre and spread 344 ( 7.425085, 8.514192, -7.639445 )
2.93024986
WF centre and spread 345 ( 2.480124, -3.691701, 7.358987 )
2.80989381
WF centre and spread 346 ( 8.017905, -8.470672, -2.185893 )
3.00688507
WF centre and spread 347 ( 8.303022, 8.539391, -8.446310 )
2.95251901
WF centre and spread 348 ( -8.030027, -8.106592, -2.203690 )
3.06248896
WF centre and spread 349 ( 4.841020, 5.442349, 0.532952 )
2.44329218
WF centre and spread 350 ( -3.010810, -2.561720, -7.310560 )
2.92096297
WF centre and spread 351 ( -8.281606, -1.688036, 8.869493 )
2.77204423
WF centre and spread 352 ( -3.208049, 1.779769, -7.877091 )
2.84982433
WF centre and spread 353 ( -1.530521, 2.207644, 7.554694 )
2.96087159
WF centre and spread 354 ( -8.181692, 7.923215, 6.975434 )
2.79038804
WF centre and spread 355 ( 7.982252, 8.693198, 1.757743 )
2.77611846
WF centre and spread 356 ( -7.291098, -8.247983, 2.951081 )
2.82219938
WF centre and spread 357 ( -7.448289, -8.447889, -7.259313 )
2.86047293
WF centre and spread 358 ( 3.242955, -8.553512, 7.805895 )
3.03592398
WF centre and spread 359 ( -2.346036, -8.256709, -2.318301 )
3.06070397
WF centre and spread 360 ( -2.542093, -3.172905, 7.484967 )
2.90458533
WF centre and spread 361 ( 3.155946, -7.818175, 8.713861 )
3.07195605
WF centre and spread 362 ( 2.895759, -2.745856, 2.889512 )
3.18059131
WF centre and spread 363 ( 2.363604, 2.550049, 2.458465 )
3.30535165
WF centre and spread 364 ( -3.396423, -3.160862, 8.253963 )
2.80642521
WF centre and spread 365 ( 7.623483, 3.579213, 3.094698 )
2.82291720
WF centre and spread 366 ( 2.111921, 8.714749, -8.232192 )
3.05464852
WF centre and spread 367 ( -2.083752, 7.098527, -2.888565 )
2.87670157
WF centre and spread 368 ( -2.512735, -8.164707, 1.935589 )
2.93885801
WF centre and spread 369 ( -2.080538, 7.957223, -2.080406 )
2.85354471
WF centre and spread 370 ( 2.422977, -7.808186, 7.833933 )
3.10047156
WF centre and spread 371 ( 8.240706, 7.585315, 7.308912 )
2.86138806
WF centre and spread 372 ( -2.618142, -2.336775, 2.192220 )
2.83746790
WF centre and spread 373 ( 2.017842, 8.321124, 2.425184 )
2.96342095
WF centre and spread 374 ( -3.338213, -7.343168, 1.909590 )
2.77140536
WF centre and spread 375 ( 2.584014, 3.353781, 1.732777 )
2.85955278
WF centre and spread 376 ( 2.896469, 8.242927, -3.268844 )
2.94442950
WF centre and spread 377 ( -2.535725, -3.013976, 3.065033 )
3.01193621
WF centre and spread 378 ( -2.424804, -2.518216, -2.609676 )
2.96225890
WF centre and spread 379 ( -3.149585, -3.322517, -2.601553 )
3.05900124
WF centre and spread 380 ( 2.822494, -7.100193, 2.435167 )
2.98763778
WF centre and spread 381 ( 3.505806, -6.903623, -8.067028 )
11.46708747
WF centre and spread 382 ( 10.176170, 5.241469, -5.221244 )
2.42578292
WF centre and spread 383 ( 5.235784, -0.065968, -5.354240 )
3.69196155
WF centre and spread 384 ( 10.112686, 5.240451, -5.221938 )
2.92049603
WF centre and spread 385 ( 10.141411, 5.227326, -5.245713 )
2.85520635
WF centre and spread 386 ( 9.722165, 4.820787, -5.230830 )
6.16646019
WF centre and spread 387 ( 1.361169, 0.518060, 9.417393 )
9.99612809
WF centre and spread 388 ( 10.110982, 5.170869, -5.222982 )
2.96430550
WF centre and spread 389 ( 10.112519, 5.273404, -5.282557 )
4.20368371
WF centre and spread 390 ( 4.723585, -0.037301, -6.030209 )
9.74295322
WF centre and spread 391 ( 0.392734, 0.529797, 10.290223 )
2.79897493
WF centre and spread 392 ( 0.557381, 0.533053,-10.451580 )
5.65979199
WF centre and spread 393 ( 0.487947, 0.548060, 10.254358 )
4.40782260
WF centre and spread 394 ( 3.062461, 0.220112, -8.035170 )
14.14469343
Sum of centres and spreads ( 2.577830, 49.036143, -1.714244 )
1137.06428007
Spreads (Bohr^2) Omega I = 949.037551765
================ Omega D = 0.000000000
Omega OD = 188.026728302
Final Spread (Bohr^2) Omega Total = 1137.064280067
------------------------------------------------------------------------------
Wannier centres written to file wannier90.up_centres.xyz
Writing checkpoint file wannier90.up.chk... done
Time for wannierise 1946.970 (sec)
Total Execution Time 1947.812 (sec)
*===========================================================================*
| TIMING
INFORMATION |
*===========================================================================*
| Tag Ncalls Time
(s)|
|---------------------------------------------------------------------------|
|kmesh: get : 2
0.013|
|wann: main : 1
1946.963|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
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