[Wien] [EXTERNAL] Re: YCo5 magnetic anisotropy calculations with GGA+U on Co

Wed Nov 29 22:37:58 CET 2023

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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