[Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co
Peter Blaha
peter.blaha at tuwien.ac.at
Thu Nov 30 14:15:34 CET 2023
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-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Peter Blaha <peter.blaha at tuwien.ac.at>
> *Sent:* Wednesday, November 29, 2023 4:37 PM
> *To:* wien at zeus.theochem.tuwien.ac.at <wien at 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>> Peter Blaha <peter.blaha at tuwien.ac.at>
>> *Sent:* Wednesday, November 29, 2023 2:57 PM
>> *To:* wien at zeus.theochem.tuwien.ac.at <wien at 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
>> Email: peter.blaha at tuwien.ac.at WIEN2k:
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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
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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