<p class="MsoNormal" style="text-align:justify"><span style="font-size:14pt;line-height:115%;font-family:"Adobe Garamond Pro","serif"">Dear all, <br></span></p><p class="MsoNormal" style="text-align:justify">
<span style="font-size:14.0pt;line-height:115%;font-family:"Adobe Garamond Pro","serif""><br></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:14pt;line-height:115%;font-family:"Adobe Garamond Pro","serif"">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.</span></p><p class="MsoNormal" style="text-align:justify"><span style="font-size:14.0pt;line-height:115%;font-family:"Adobe Garamond Pro","serif""><br></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:14pt;line-height:115%;font-family:"Adobe Garamond Pro","serif"">The results I have obtained
so far for yttrium-doped CeO<sub>2</sub> and scandium-doped CeO<sub>2</sub> 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. <br></span></p><p class="MsoNormal" style="text-align:justify"><span style="font-size:14.0pt;line-height:115%;font-family:"Adobe Garamond Pro","serif""><br>
</span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:14.0pt;line-height:115%;font-family:"Adobe Garamond Pro","serif"">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.</span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:14.0pt;line-height:115%;font-family:"Adobe Garamond Pro","serif""> </span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:14pt;line-height:115%;font-family:"Adobe Garamond Pro","serif"">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. <br></span></p><p class="MsoNormal" style="text-align:justify"><br><span style="font-size:14pt;line-height:115%;font-family:"Adobe Garamond Pro","serif""></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:14.0pt;line-height:115%;font-family:"Adobe Garamond Pro","serif"">Mario Burbano<br></span></p>
<br>INCAR<br><br>SYSTEM = CeO2<br><br>Start parameter for this Run:<br>NWRITE = 2<br>LPETIM=F write-flag & timer<br>ISTART = 1 job : 0-new 1-cont 2-samecut<br>ICHARG = 1<br><br>Electronic Relaxation 1<br>PREC = normal<br>
ENMAX = 500.00 eV Use no more than 400 for hyb<br>NELM = 150 Or use 150 depending on system<br>INIWAV = 1 random initial wavefunctions<br>EDIFF = 1E-05<br><br>Ionic Relaxation<br>EDIFFG = -0.01 stopping-criterion for IOM<br>
NSW = 0 number of steps for IOM<br>NBLOCK = 1; KBLOCK = 40 inner block and outer block<br>IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG<br>!POTIM = 0.2<br>!TEBEG = 1200<br>ISIF = 2 stress and relaxation<br>IWAVPR = 1 prediction: 0-non 1-charg 2-wave 3-comb<br>
ISYM = 0 0-nonsym 1-usesym<br>LCORR = F Harris-correction to forces<br>ISMEAR = 0<br>LMAXMIX = 6<br>!NPAR = 4<br>ALGO = Normal<br>LREAL = A<br>ROPT = 1E-04 1E-04 1E-04<br>ISPIN = 2<br>!MAGMOM = 63*0.0 2*7.0 30*0.0<br>LORBIT = 12<br>
!NBANDS = 576<br><br><br>!LWANNIER90 = .TRUE.<br>LWANNIER90_RUN = .TRUE.<br>LWRITE_MMN_AMN = .TRUE.<br><br>LASPH = .TRUE.<br><br>LORBIT = 12<br><br>LDAU = .TRUE. DFT+U Parameters<br>LDAUL = -1 3 3<br>LDAUU = 0 5 7<br>
LDAUJ = 0 0 0<br>LMAXMIX = 6<br>LASPH = .TRUE.<br><br>wannier90.win<br><br>num_wann = 394 <br>exclude_bands : 395-516<br>translate_home_cell = T<br>write_xyz = T<br>num_iter = 10000<br>!restart = default<br>length_unit = bohr<br>
conv_tol = 1E-05<br>conv_window = 2<br> <br> <br>use_bloch_phases = T<br> <br>begin unit_cell_cart<br> 11.0999000 0.0000000 0.0000000<br> 0.0000000 11.0999000 0.0000000<br> 0.0000000 0.0000000 11.0999000<br>
end unit_cell_cart<br> <br>begin atoms_cart<br>O 1.0910258 1.5555279 1.1133891<br>O 1.6168928 1.4308410 6.8344120<br>O 1.2726312 7.1209920 1.5239751<br>O 6.7235477 1.3062118 1.5243693<br>
O 6.9849921 1.2755700 7.0070873<br>O 7.0117723 6.9623947 1.3763876<br>O 6.9734855 6.8747087 7.0389660<br>O 1.2816080 4.2024615 1.5141458<br>O 1.3287112 4.3624672 6.9362300<br>
O 1.2972118 9.4526459 1.3483589<br>O 1.3706034 9.6482123 6.9524353<br>O 7.1090675 4.1821279 1.1530493<br>O 7.1452833 4.1399094 6.6534944<br>O 6.8159130 9.5397849 1.4425250<br>
O 7.0278822 9.4519766 6.9553476<br>O 3.8301972 1.6956449 1.5085080<br>O 4.1800092 1.2534059 6.6640303<br>O 4.2504328 6.8128734 1.5556019<br>O 3.9247379 6.7899324 6.9399874<br>
O 9.5556851 1.1386685 1.2527318<br>O 9.6036212 1.1291998 6.7260156<br>O 9.5866608 7.0162440 1.2348022<br>O 9.7441521 6.6994064 6.7313684<br>O 4.0548661 4.3197004 1.1723938<br>
O 4.1273180 4.3148634 6.8252434<br>O 4.1772558 9.8811025 1.4115724<br>O 4.2169280 9.6342031 7.0420338<br>O 9.7559647 4.2100936 1.2570907<br>O 9.8481326 4.0300227 6.9914025<br>
O 9.5395371 9.6699812 1.3797357<br>O 9.7535514 9.5559178 7.0318532<br>O 1.6712692 1.4300929 4.0238828<br>O 1.2543316 1.3619023 9.5704645<br>O 1.4847537 6.7609402 4.3163762<br>
O 1.2548616 6.9356260 9.7869100<br>O 7.2461518 1.3818800 4.2487517<br>O 6.7620253 1.5077195 9.8902004<br>O 7.1182846 7.1713511 4.3022937<br>O 7.0775316 6.9802018 9.7163932<br>
O 1.3355604 3.9342011 4.1256461<br>O 1.3149627 4.1328975 9.5825493<br>O 1.5207152 9.3671966 4.1077831<br>O 1.2353957 9.4353610 9.7722335<br>O 6.9859142 4.3444563 3.9066656<br>
O 7.0419841 4.2985905 9.5477929<br>O 6.9607615 9.9409150 4.4807489<br>O 6.8498114 9.9006835 9.7935517<br>O 4.2730595 1.7229243 4.1831688<br>O 3.9713144 1.4241965 9.7405612<br>
O 4.1850513 6.8978010 4.0957753<br>O 4.0475432 6.8265599 9.7106643<br>O 10.0315959 1.3967283 3.8460075<br>O 9.5551204 1.2485580 9.3996756<br>O 9.7999703 6.8490059 3.9202658<br>
O 9.6494379 6.9913007 9.6843607<br>O 4.2028441 4.1931154 4.0845843<br>O 4.1862072 4.3245559 9.5876039<br>O 4.1470296 9.7356322 4.3733518<br>O 4.1740254 9.6720670 9.7716207<br>
O 9.7654108 4.1122673 4.1680258<br>O 9.7818919 3.9942592 9.7749854<br>O 9.5273401 9.6357585 4.1431350<br>O 9.6338072 9.5554361 9.5372859<br>Gd 5.7302426 2.7687112 2.8334760<br>
Gd 10.9789137 10.9654572 0.0105097<br>Ce 0.1778309 0.3185873 5.4495023<br>Ce 11.0260132 5.4730070 11.0700061<br>Ce 10.9607076 5.5356176 5.4386890<br>Ce 5.4440578 0.0834043 0.1366895<br>
Ce 5.6382141 0.1742708 5.4959768<br>Ce 5.4885401 5.5045347 0.0919183<br>Ce 5.7278683 5.5908857 5.5776579<br>Ce 2.7531946 2.6635696 11.0489633<br>Ce 2.7925504 2.9913267 5.4315247<br>
Ce 2.7046285 8.3944282 0.0673516<br>Ce 2.8253220 8.2792851 5.6985709<br>Ce 8.2519614 2.7117986 11.0442467<br>Ce 8.4126651 2.7737429 5.5618419<br>Ce 8.1952205 8.1584337 0.0519898<br>
Ce 8.3428229 8.4431157 5.6094422<br>Ce 3.0058818 11.0854546 2.9571521<br>Ce 2.7320840 0.0080979 8.2708000<br>Ce 2.9056957 5.4776607 2.7579451<br>Ce 2.6843252 5.6239897 8.3753906<br>
Ce 8.4102373 11.0299493 2.7425168<br>Ce 8.2087693 10.9612438 8.3471079<br>Ce 8.3530073 5.5853908 2.6058968<br>Ce 8.3022411 5.5315589 8.3088875<br>Ce 11.0936636 2.8089634 2.6070143<br>
Ce 11.0195643 2.5974887 8.4131393<br>Ce 0.0012041 8.3390840 2.8207236<br>Ce 0.0256974 8.3442472 8.3057507<br>Ce 5.3643603 2.7681623 8.3381502<br>Ce 5.5863572 8.2839246 2.8753859<br>
Ce 5.5999122 8.4307771 8.3534403<br>end atoms_cart<br> <br>mp_grid = 1 1 1<br> <br>begin kpoints<br> 0.000000000000 0.000000000000 0.000000000000<br>end kpoints<br><br>Truncated wannier90.wout<br>
<br> WF centre and spread 315 ( 2.955411, 7.977270, -8.320092 ) 3.10397663<br> WF centre and spread 316 ( 1.983168, -7.084571, 3.330386 ) 2.82780519<br> WF centre and spread 317 ( 8.389708, -8.287388, 8.121573 ) 3.04872989<br>
WF centre and spread 318 ( -7.973836, 2.911651, 2.511068 ) 3.06077796<br> WF centre and spread 319 ( -3.401918, 2.461755, 1.944609 ) 2.99807308<br> WF centre and spread 320 ( -2.747481, -7.649929, 7.787093 ) 3.10885119<br>
WF centre and spread 321 ( -2.943842, 7.137560, -2.093789 ) 2.88281541<br> WF centre and spread 322 ( -1.987234, -8.089698, -7.978904 ) 3.10697570<br> WF centre and spread 323 ( 2.773243, -8.264631, -2.946507 ) 2.99032824<br>
WF centre and spread 324 ( -7.568257, 3.066973, 7.682292 ) 2.93448218<br> WF centre and spread 325 ( 2.813919, 8.344642, 3.277612 ) 2.91319501<br> WF centre and spread 326 ( 10.053932, -5.344354, -4.650336 ) 2.47476242<br>
WF centre and spread 327 ( 8.056433, -7.708514, -3.028838 ) 3.09028990<br> WF centre and spread 328 ( -2.112588, 7.406764, 7.518556 ) 2.92660667<br> WF centre and spread 329 ( -7.769204, -3.388896, 2.335361 ) 2.87424976<br>
WF centre and spread 330 ( -3.338727, 1.952770, -3.644332 ) 2.75161953<br> WF centre and spread 331 ( -2.122343, 8.371526, 1.936664 ) 2.79772379<br> WF centre and spread 332 ( -2.123271, 8.223344, 8.318030 ) 2.95807968<br>
WF centre and spread 333 ( 7.649308, -7.742433, 2.587871 ) 3.09400540<br> WF centre and spread 334 ( -8.553601, -3.383708, 3.220682 ) 2.89142249<br> WF centre and spread 335 ( 2.170253, 7.862902, 8.177933 ) 3.01993865<br>
WF centre and spread 336 ( -8.170698, 2.009430, -8.168123 ) 2.87459996<br> WF centre and spread 337 ( -3.378961, -3.125420, 2.321571 ) 2.97235965<br> WF centre and spread 338 ( 7.314661, 7.718848, 1.837712 ) 2.82518456<br>
WF centre and spread 339 ( 7.601711, 3.611174, 8.276649 ) 2.86500869<br> WF centre and spread 340 ( 8.260864, -2.292446, -2.068143 ) 2.98322396<br> WF centre and spread 341 ( 1.735624, 3.413602, 2.563879 ) 2.83866685<br>
WF centre and spread 342 ( 1.996838, -7.902926, 2.514744 ) 3.08720409<br> WF centre and spread 343 ( -2.013425, 7.984178, -8.201266 ) 2.99172689<br> WF centre and spread 344 ( 7.425085, 8.514192, -7.639445 ) 2.93024986<br>
WF centre and spread 345 ( 2.480124, -3.691701, 7.358987 ) 2.80989381<br> WF centre and spread 346 ( 8.017905, -8.470672, -2.185893 ) 3.00688507<br> WF centre and spread 347 ( 8.303022, 8.539391, -8.446310 ) 2.95251901<br>
WF centre and spread 348 ( -8.030027, -8.106592, -2.203690 ) 3.06248896<br> WF centre and spread 349 ( 4.841020, 5.442349, 0.532952 ) 2.44329218<br> WF centre and spread 350 ( -3.010810, -2.561720, -7.310560 ) 2.92096297<br>
WF centre and spread 351 ( -8.281606, -1.688036, 8.869493 ) 2.77204423<br> WF centre and spread 352 ( -3.208049, 1.779769, -7.877091 ) 2.84982433<br> WF centre and spread 353 ( -1.530521, 2.207644, 7.554694 ) 2.96087159<br>
WF centre and spread 354 ( -8.181692, 7.923215, 6.975434 ) 2.79038804<br> WF centre and spread 355 ( 7.982252, 8.693198, 1.757743 ) 2.77611846<br> WF centre and spread 356 ( -7.291098, -8.247983, 2.951081 ) 2.82219938<br>
WF centre and spread 357 ( -7.448289, -8.447889, -7.259313 ) 2.86047293<br> WF centre and spread 358 ( 3.242955, -8.553512, 7.805895 ) 3.03592398<br> WF centre and spread 359 ( -2.346036, -8.256709, -2.318301 ) 3.06070397<br>
WF centre and spread 360 ( -2.542093, -3.172905, 7.484967 ) 2.90458533<br> WF centre and spread 361 ( 3.155946, -7.818175, 8.713861 ) 3.07195605<br> WF centre and spread 362 ( 2.895759, -2.745856, 2.889512 ) 3.18059131<br>
WF centre and spread 363 ( 2.363604, 2.550049, 2.458465 ) 3.30535165<br> WF centre and spread 364 ( -3.396423, -3.160862, 8.253963 ) 2.80642521<br> WF centre and spread 365 ( 7.623483, 3.579213, 3.094698 ) 2.82291720<br>
WF centre and spread 366 ( 2.111921, 8.714749, -8.232192 ) 3.05464852<br> WF centre and spread 367 ( -2.083752, 7.098527, -2.888565 ) 2.87670157<br> WF centre and spread 368 ( -2.512735, -8.164707, 1.935589 ) 2.93885801<br>
WF centre and spread 369 ( -2.080538, 7.957223, -2.080406 ) 2.85354471<br> WF centre and spread 370 ( 2.422977, -7.808186, 7.833933 ) 3.10047156<br> WF centre and spread 371 ( 8.240706, 7.585315, 7.308912 ) 2.86138806<br>
WF centre and spread 372 ( -2.618142, -2.336775, 2.192220 ) 2.83746790<br> WF centre and spread 373 ( 2.017842, 8.321124, 2.425184 ) 2.96342095<br> WF centre and spread 374 ( -3.338213, -7.343168, 1.909590 ) 2.77140536<br>
WF centre and spread 375 ( 2.584014, 3.353781, 1.732777 ) 2.85955278<br> WF centre and spread 376 ( 2.896469, 8.242927, -3.268844 ) 2.94442950<br> WF centre and spread 377 ( -2.535725, -3.013976, 3.065033 ) 3.01193621<br>
WF centre and spread 378 ( -2.424804, -2.518216, -2.609676 ) 2.96225890<br> WF centre and spread 379 ( -3.149585, -3.322517, -2.601553 ) 3.05900124<br> WF centre and spread 380 ( 2.822494, -7.100193, 2.435167 ) 2.98763778<br>
WF centre and spread 381 ( 3.505806, -6.903623, -8.067028 ) 11.46708747<br> WF centre and spread 382 ( 10.176170, 5.241469, -5.221244 ) 2.42578292<br> WF centre and spread 383 ( 5.235784, -0.065968, -5.354240 ) 3.69196155<br>
WF centre and spread 384 ( 10.112686, 5.240451, -5.221938 ) 2.92049603<br> WF centre and spread 385 ( 10.141411, 5.227326, -5.245713 ) 2.85520635<br> WF centre and spread 386 ( 9.722165, 4.820787, -5.230830 ) 6.16646019<br>
WF centre and spread 387 ( 1.361169, 0.518060, 9.417393 ) 9.99612809<br> WF centre and spread 388 ( 10.110982, 5.170869, -5.222982 ) 2.96430550<br> WF centre and spread 389 ( 10.112519, 5.273404, -5.282557 ) 4.20368371<br>
WF centre and spread 390 ( 4.723585, -0.037301, -6.030209 ) 9.74295322<br> WF centre and spread 391 ( 0.392734, 0.529797, 10.290223 ) 2.79897493<br> WF centre and spread 392 ( 0.557381, 0.533053,-10.451580 ) 5.65979199<br>
WF centre and spread 393 ( 0.487947, 0.548060, 10.254358 ) 4.40782260<br> WF centre and spread 394 ( 3.062461, 0.220112, -8.035170 ) 14.14469343<br> Sum of centres and spreads ( 2.577830, 49.036143, -1.714244 ) 1137.06428007<br>
<br> Spreads (Bohr^2) Omega I = 949.037551765<br> ================ Omega D = 0.000000000<br> Omega OD = 188.026728302<br> Final Spread (Bohr^2) Omega Total = 1137.064280067<br>
------------------------------------------------------------------------------<br> Wannier centres written to file wannier90.up_centres.xyz<br><br> Writing checkpoint file wannier90.up.chk... done<br><br> Time for wannierise 1946.970 (sec)<br>
Total Execution Time 1947.812 (sec)<br><br> *===========================================================================*<br> | TIMING INFORMATION |<br> *===========================================================================*<br>
| Tag Ncalls Time (s)|<br> |---------------------------------------------------------------------------|<br> |kmesh: get : 2 0.013|<br>
|wann: main : 1 1946.963|<br> *---------------------------------------------------------------------------*<br> <br> All done: wannier90 exiting<br>
<br>