[Wien] Error in Vorb
thomas.mazet
mazet at lcsm.uhp-nancy.fr
Tue Jun 17 18:08:46 CEST 2003
On Tue, 17 Jun 2003, Peter Blaha wrote:
> > I met a problem with orbital polarization. After well converged SO
> > calculations I wished to include orbital polarization for p and d states
> > of four sites of my cell using ab initio calculations for the orbital
> > polarization parameters. From w2web I selected FM (my
> > compound is in fact AFM with magnetic moment along [001]) and SO
> > calculations and I add -orb -i 99 in the
> > "expert window".
> > Here follow my case.inorb (is it necessary to use case.inorb_so ???) and
> > my case.indmc files (should I used case.indm ??? My case.indm is not
> > suited for density matrix calculations):
> > ####################################################
> > case.inorb
> > 2 4 0
> > nmod, natorb, ipr
> > PRATT 1.0 BROYD/PRATT, mixing
> > 2 2 1 2 iatom nlorb, lorb
> > 3 2 1 2
> > 4 2 1 2
> > 5 2 1 2 iatom nlorb, lorb
> > 0 nsic 0..AFM, 1..SIC, 2..HFM
> > 1
> > 1
> > 1
> > 1
> > 0. 0. 1.
>
> This file looks a little strange. You are using orbital polarization and
> 2 2 1 2 This means that you want to apply OP for both p and d states???
> a) First of all I don't know if this programs really supports
> this (also for OP ?). I would think this causes your error.
In the UG, it is not stated that OP is limited to a single l value per
atom.
> b) What is the physics behind that ? I don't think you should
> apply OP to p states.
Yes I would like to apply OP for p and d states. I'm interested by orbital
magnetic moment on Fe atoms (atoms 2 and 3) and by orbital and dipolar
hyperfine field on Fe atoms and Ge atoms (atoms 4 and 5).
Let me show you the (approximate) values I have computed with lapwdm after
SO calculations (without -orb) :
morb(µB) Horb(T) Hdip(T)
pFe 0.0004 -0.06 -0.17
dFe 0.06 +3.1 +2.6
pGe -0.002 0.54 -4.64
dGe 0.001 0.04 +0.22
Thus, d states on Fe (obviously) bring a significant contrbution for morb,
Horb and Hdip while p states on Ge are important for Hdip. The reason I
have included p states on Fe is that according to Ebert et al. (J. Appl.
Phys 67 (1990) p4576) who computed "fully relativisticaly" the hyperfine
field at the nucleus of 5d impurities in Fe, the orbital p contribution is
not weak (around 5 T). I agree that SO coupling is weaker in Fe than in
5d element, but my crystal structure is very anisotropic (it looks like
that of YCo5). I also agree that d contributions on Ge is very probably
not relevant. These are training/test calculations for me both to learn
how to handle Wien and to appreciate the influence of SO, OP .....
I have also to admit that I have not yet found enough time to really
understand OP and its relevance for p states. (that's why I try ...).
>
> I suggest that you try both indmc and inorb with just d-orbitals for Fe
> (are all the atoms 2,3,4,5 Fe atoms ?)
After having changed these files, what files must be deleted before
restarting cleanly the SCF procedure?
>
>
>
> > Statement: List-Directed READ
> > Unit: 10
> > Connected To: NbFe6Ge6_2.dmatup
> > Form: Formatted
> > Access: Sequential
> > Records Read : 9
> > Records Written: 0
> >
> > Current I/O Buffer:
> >
> > 2 atom density matrix
> > !
> > Finally, my case.vorbdn is empty whereas case.vorbup contains a single
> > line :
> > 2 1 4 0.000000E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up
>
> I guess the message is quite clear, it could not read NbFe6Ge6_2.dmatup
>
> Did you look into this file? Does it seem ok ?
I'm not yet able to say if this file is strange or not. Please find it
enclosed.
Thank you in advance
--
Thomas MAZET
Laboratoire de Chimie du Solide Minéral (UMR 7555)
Université Henri Poincaré-Nancy I
BP 239 54506 Vandoeuvre les Nancy Cedex
FRANCE
Tel.: +33-(0)3-83-68-46-77
Fax : +33-(0)3-83-68-46-11
-------------- next part --------------
2 atom density matrix
1 0.000000 0.000000 -0.001979 L, Lx,Ly,Lz in global orthogonal system
0.10825534E+01 -0.12170169E-16 -0.31778435E-19 -0.36505592E-18
0.95971685E-02 -0.56271651E-10
-0.28844227E-19 0.36674998E-18 0.10743666E+01 0.77876501E-37
0.14994928E-18 0.33595273E-18
0.95971685E-02 0.56271652E-10 0.17479286E-18 -0.37051275E-18
0.10805747E+01 0.18241702E-16
2 atom density matrix
2 0.000000 0.000000 -0.021155 L, Lx,Ly,Lz in global orthogonal system
0.84904426E+00 0.79688860E-17 0.92610639E-18 -0.11606522E-17
0.32959146E-02 -0.36211291E-10 -0.26274962E-17 0.65052136E-18
0.11588684E-01 -0.10014284E-09
0.92610639E-18 0.11606522E-17 0.83523169E+00 0.20111950E-16
0.24001521E-17 -0.71203181E-19 -0.39737439E-02 0.24408024E-10
-0.21412993E-17 0.15178831E-17
0.32959146E-02 0.36211291E-10 0.24001521E-17 0.71203181E-19
0.82058480E+00 0.80785962E-35 -0.39542092E-18 0.29089282E-18
0.36498453E-02 -0.42975642E-10
-0.26274962E-17 -0.65052136E-18 -0.39737439E-02 -0.24408024E-10
-0.39542092E-18 -0.29089282E-18 0.83206558E+00 0.19786690E-16
0.61226136E-18 0.84685825E-19
0.11588684E-01 0.10014284E-09 -0.21412993E-17 -0.15178831E-17
0.36498453E-02 0.42975642E-10 0.61226136E-18 -0.84685825E-19
0.84004972E+00 0.20572736E-16
3 atom density matrix
1 0.000000 0.000000 -0.002388 L, Lx,Ly,Lz in global orthogonal system
0.10815017E+01 0.64510029E-17 -0.22550698E-19 -0.62859388E-18
0.11389721E-01 -0.65885821E-10
-0.27511267E-19 0.61008078E-18 0.10683133E+01 0.25728633E-35
-0.80455028E-19 0.42985394E-18
0.11389721E-01 0.65885819E-10 -0.49297251E-19 -0.44316321E-18
0.10791136E+01 -0.57001929E-16
3 atom density matrix
2 0.000000 0.000000 -0.077692 L, Lx,Ly,Lz in global orthogonal system
0.43168001E+00 -0.22754693E-16 0.23507372E-17 -0.21083561E-17
0.17571699E-01 -0.41988302E-10 0.87278276E-17 0.27342222E-17
-0.10403345E+00 0.10060343E-08
0.23507372E-17 0.21083561E-17 0.37297757E+00 0.62070574E-17
-0.10257696E-16 0.82540012E-17 -0.25404184E-01 0.20646123E-09
-0.82399365E-17 -0.84025650E-18
0.17571699E-01 0.41988302E-10 -0.10257696E-16 -0.82540012E-17
0.56309729E+00 0.14771451E-34 0.10678728E-16 -0.10343679E-16
0.20478943E-01 -0.54653429E-10
0.87278276E-17 -0.27342222E-17 -0.25404184E-01 -0.20646123E-09
0.10678728E-16 0.10343679E-16 0.35809467E+00 0.47704896E-17
-0.82442750E-18 0.28546482E-17
-0.10403345E+00 -0.10060343E-08 -0.82399365E-17 0.84025650E-18
0.20478943E-01 0.54653429E-10 -0.82442750E-18 -0.28546482E-17
0.40027526E+00 -0.11451885E-16
4 atom density matrix
1 0.000000 0.000000 -0.006265 L, Lx,Ly,Lz in global orthogonal system
0.17608110E+00 -0.88808565E-35 -0.33610267E-17 0.21684043E-18
0.60986372E-18 -0.11212672E-10
-0.33610267E-17 -0.21684043E-18 0.22185045E+00 0.18371020E-34
0.14094628E-17 0.32526065E-18
0.60986372E-18 0.11212672E-10 0.14094628E-17 -0.32526065E-18
0.16981616E+00 0.13727815E-34
4 atom density matrix
2 0.000000 0.000000 -0.001222 L, Lx,Ly,Lz in global orthogonal system
0.10070643E+01 0.47644255E-36 0.21006417E-18 -0.67762636E-20
0.99949888E-19 -0.15770260E-11 0.13552527E-19 0.58445273E-19
-0.12536088E-18 -0.55131690E-11
0.20328791E-18 0.67762636E-20 0.10028169E+01 0.14987553E-35
-0.39979955E-18 0.67762636E-20 -0.40657581E-19 0.64555646E-12
-0.54210109E-19 0.57174724E-19
0.96561756E-19 0.15770260E-11 -0.41335208E-18 0.00000000E+00
0.10075300E+01 -0.16956506E-35 0.30493186E-18 0.00000000E+00
0.99949888E-19 -0.17170361E-11
0.13552527E-19 -0.59080548E-19 -0.41504614E-19 -0.64555645E-12
0.30493186E-18 -0.67762636E-20 0.10026544E+01 0.13503491E-35
-0.31848439E-18 0.13552527E-19
-0.11180835E-18 0.55131690E-11 0.00000000E+00 -0.57174724E-19
0.10164395E-18 0.17170361E-11 -0.29815560E-18 -0.67762636E-20
0.10065344E+01 0.65313405E-36
5 atom density matrix
1 0.000000 0.000000 -0.008714 L, Lx,Ly,Lz in global orthogonal system
0.21228741E+00 -0.70488572E-36 0.86736174E-18 -0.16263033E-18
0.12197274E-18 -0.22926479E-11
0.86736174E-18 0.16263033E-18 0.19805558E+00 0.14516237E-35
0.16263033E-18 -0.10842022E-18
0.12197274E-18 0.22926479E-11 0.16263033E-18 0.10842022E-18
0.20357340E+00 -0.14536947E-35
5 atom density matrix
2 0.000000 0.000000 -0.000294 L, Lx,Ly,Lz in global orthogonal system
0.10050988E+01 0.38325822E-36 0.81315163E-19 -0.67762636E-20
-0.18634725E-18 0.32855808E-11 0.00000000E+00 -0.92326591E-19
0.11180835E-18 0.62537682E-11
0.94867690E-19 0.67762636E-20 0.10043669E+01 -0.64284847E-36
-0.36591823E-18 -0.40657581E-19 -0.95291207E-21 0.59612688E-13
0.00000000E+00 -0.88091427E-19
-0.19312351E-18 -0.32855808E-11 -0.35236571E-18 0.40657581E-19
0.10101836E+01 -0.10726386E-35 0.54210109E-18 -0.13552527E-19
-0.27105054E-18 0.47443020E-11
-0.54210109E-19 0.91479558E-19 0.24352197E-20 -0.59612686E-13
0.55565361E-18 0.13552527E-19 0.10042200E+01 -0.26949586E-35
0.33881318E-20 -0.67762636E-20
0.81315163E-19 -0.62537682E-11 0.27105054E-19 0.88091427E-19
-0.29815560E-18 -0.47443020E-11 0.33881318E-20 0.67762636E-20
0.10050252E+01 0.56589033E-36
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