A couple of remarks inlined:
I did self consistent calculations for each magnetization orientations
1. in directory with name 100 run init_so_lapw
2. choose [1 0 0] magnetization orientation
3. copy directory to the new one with name 001
4. in directory 001 rename names 100 to 001
5. in directory 001 change magnetization orientation in 001.inso to 001
6. runsp -so -orb -dm -p -ec 0.000001 -NI -i 200 on both directories
after finishing
for total energy
grep :ENE case.scf
for band structure part
grep EIGN case.scf
With this procedure you can only rely on the total energy,
EIGN relys on the "force theorem" and must be done non-selfconsistently.
This requires, however, to make one scalarelativistic calc (+U) in a
common symmetry, i.e. you must use a struct file which fits both
magnetization directions. Then you run init_so (it must not change the
symmetry) with eg. 001 direction,
runsp -so -orb -i 1
grep EIGN case.scf
restore scalarelativistic calc
init_so with other direction
runsp -so -orb -i 1
grep EIGN case.scf
PS: In some cases it is also necessary to run the scf SO calculations
for the different directions ALSO with ONE common symmetry, otherwise
numerical inconsistencies could occur (eg. in one direction hexagonal
symmetry, in another one something else --> may lead to inconsistent k-
or FFT-meshes)
PPS: Wien2k_19 has a couple of bugs for spin-orbit, see update section
in wien2k.at. Please be careful !
to increase k mesh
1. go to directory 100
2. x kgen -so
3. cp 100.klist ../001/001.klist; cp 100.kgen ../001/001.kgen
This is not ok in general. One cannot use the 100 k-mesh for 001
direction (except you already have a common symmetry).
4.
runsp -so -orb -dm -p -ec 0.000001 -NI -i 200 on both directories
after finishing
for total energy
grep :ENE case.scf
for band structure part
grep EIGN case.scf
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
------------------------------------------------------------------------
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Peter Blaha <peter.bl...@tuwien.ac.at>
*Sent:* Wednesday, November 29, 2023 4:37 PM
*To:* wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at>
*Subject:* Re: [Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy
calculations with GGA+U on Co
For Eigen you do just ONE iteration ?
But how did you start the calculations ?
I need your commands, exactly as you typed them (not only the last one,
but all the essential history ...)
Am 29.11.2023 um 21:07 schrieb Samolyuk, German D. via Wien:
I take last set from
>grep EIGEN case.scf
for two orientations
The values in case.scf2up and case.scf2dn are the same
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
------------------------------------------------------------------------
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Peter Blaha <peter.bl...@tuwien.ac.at>
*Sent:* Wednesday, November 29, 2023 2:57 PM
*To:* wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at>
*Subject:* [EXTERNAL] Re: [Wien] YCo5 magnetic anisotropy calculations
with GGA+U on Co
Please list all the steps you do for the EBND calculation for the GGA+U
case.
I'd expect you do something wrong in this case.
Am 28.11.2023 um 20:22 schrieb Samolyuk, German D. via Wien:
Dear colleagues,
I'm calculating magnetic anisotropy in YCo5 within GGA+U approach with
U-J=0.08 Ry Co d-states, wien2k_19.
To obtain the MAE, K, value the fully self-consistent calculations were
executed for in plane and along z-axis magnetic moment orientation. the
self-consistency is important for case of GGA+U.
Three sets of calculations were executed 1) keep 8 symmetry operation
obtained for [100] moment orientation, 2) keep 8 symmetry operations
obtained for [110] operations, 3) one E symmetry operation - full BZ
integration.
The MAE energy is calculated 1) as total energy difference 2) as a
difference of band structure energy, EBND.
Following results were obtained:
>1)
100 - 8 SYM OP:
nk=16x16x17-5000: K = 6.53575196338352 meV/fu
nk=18x18x20-7000: K = 6.49467997718602 meV/fu
nk=16x16x17-5000: K = 15.4869591999841 meV/fu - EBND
nk=18x18x20-7000: K = -5.33487200008267 meV/fu - EBND
>2)
[110] - 8 SYM OP:
16x16x17-5000: K = 6.56594401516486 meV/fu
18x18x20-7000: K = 6.47836000134703 meV/fu
16x16x17-5000: K = 23.350166399905 meV/fu - EBND
18x18x20-7000: K = 24.0896663999706 meV/fu - EBND
>3)
FBZ - 1 SYM OP:
16x16x17-5000: K = 6.48733603011351 meV/fu
18x18x20-7000: K = 6.45932000479661 meV/fu
16x16x17-5000: K = -23.4508200001642 meV/fu - EBND
18x18x20-7000: K = -14.726882399907 meV/fu - EBND
The total energy results for MAE, K, are well converged and insensitive
to in-plane magnetization orientation.
While, K value calculated from band structure energy, EBND, behaved strange.
Expectedly, both ways of K calculation gives close result for regular
GGA (the force theorem).
Do you know what is source of such irregular EBND difference behavior
for GGA+U calculaions?
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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