[Wien] Magnetocrystalline anisotropy
William Lafargue-dit-Hauret
william.lafargue-dit-hauret at univ-rennes1.fr
Wed Jan 17 09:54:35 CET 2018
Dear Prof. Blaha and Marks,
Thank you for your comments and suggestions.
Looking at the SRC_orb/main.f, orb seems to read potential files to mix
with old vorb files.
William
Le 17/01/2018 à 08:03, Peter Blaha a écrit :
> Just a few comments:
>
> In many posts to this topic I saw the -c switch. This is not
> necessary and prone to errors. Don't use -c . It will be done
> automatically.
>
> I think, the orb program reads case.dmat* files, and produces
> case.vorb* files. It is not reading vorb files.
> And it does read the complex part !!!
>
> And third: the vorb* potential should be applied only once.
>
> It can be done in x lapw1 -orb -up/dn OR in
> x lapwso -orb -up
> but not in both.
>
> Application in lapwso also includes cross terms between spin-up and
> dn, while in lapw1 it excludes them.
>
> When reporting differences between wien2k_16 and 17, you have to find
> out, what causes these differences.
> a) compare case.vorbup/dn in both cases. Are they the same/similar ?
> In particular with respect to symmetry (+m and -m terms symmetric ???)
> b) run lapwso of 17 with vorbs of 16 and vice versa.
>
> If nothing helps, send me your struct file + some details (inputs) and
> I'll check it myself.
>
> Peter
>
>
> Am 16.01.2018 um 17:57 schrieb William Lafargue-dit-Hauret:
>> Dear Profs. Blaha and Marks,
>>
>> Thank you for your advices. I have a question regarding your comment
>> on the EECE case.
>>
>> The resulting effective potential of LDA+U and EECE corrections is
>> decomposed in vorb files, but I don't understand why the
>> spin-coupling file case.vorbud shouldn't appear in the second case.
>>
>> I have a second question regarding the reading of these orbital
>> potential files. We noticed the orb program read only the real part,
>> neglecting the imaginary one (Prof. Marks already noticed it in the
>> source code). Due to our energy scale which is tiny, could we expect
>> an impact of such approximation ? Considering your last comments, it
>> seems not due to the execution of the orb program only in lapw1 and
>> not during the perturbative procedure.
>>
>> Thank you by advance.
>>
>> All the best,
>>
>> William Lafargue-dit-Hauret
>>
>>
>> Le 16/01/2018 à 17:05, Xavier Rocquefelte a écrit :
>>> I was not clear Peter. I clarify the way we proceed.
>>>
>>> We do runsp_lapw -eece -p -ec 0.00001 -NI
>>>
>>> Then for larger EMAX and kmesh without SO we do :
>>>
>>> x lapw1 -up -c -orb
>>> x lapw1 -dn -c -orb
>>>
>>> And for the different magnetization directions we do:
>>>
>>> x lapwso -c -up -orb
>>> x lapw2 -so -up -c
>>> x lapw2 -so -dn -c
>>>
>>>
>>>
>>>
>>> Le 16/01/2018 à 16:58, Peter Blaha a écrit :
>>>> Hups: If this is true, you are counting the orbital potential twice !
>>>>
>>>> -orb should only be present in the lapwso step.
>>>> (And in fact, the lapw1 steps need to be done just once for the
>>>> increased k-mesh; but not when changing the M-direction in case.inso)
>>>>
>>>> Please check the presence of case.vorbud. It must not be there for
>>>> EECE.
>>>>
>>>> You could also test Laurence suggestion, running:
>>>>
>>>> x lapw1 -up/dn -orb
>>>> x lapwso -up (no -orb !!!)
>>>>
>>>> and see of it makes a difference.
>>>>
>>>> On 01/16/2018 04:52 PM, Xavier Rocquefelte wrote:
>>>>> Dear Peter
>>>>>
>>>>> You are totally correct. We are doing SO non-selfconsistent by
>>>>> using a standard procedure for EECE calculations:
>>>>>
>>>>> runsp_lapw -eece -p -ec 0.00001 -NI
>>>>>
>>>>> and then we estimate the MAE using this non-SCF procedure :
>>>>>
>>>>> Increase EMAX in case.in1c - increase kmesh if needed ....
>>>>>
>>>>> x lapw1 -up -c -orb
>>>>> x lapw1 -dn -c -orb
>>>>> x lapwso -c -up -orb
>>>>> x lapw2 -so -up -c
>>>>> x lapw2 -so -dn -c
>>>>>
>>>>> Such a procedure was working nicely in previous WIEN2k versions.
>>>>> Best Regards
>>>>> Xavier
>>>>>
>>>>>
>>>>>
>>>>> Le 16/01/2018 à 16:34, Peter Blaha a écrit :
>>>>>> Hallo Xavier,
>>>>>>
>>>>>> Looks rather strange.
>>>>>>
>>>>>> Eventually I would have expected problems both, in 16.1 and 17.1
>>>>>> (but not 14.2) due to the off-diagonal density matrices. But this
>>>>>> should concern ONLY LDA+U, not -eece.
>>>>>>
>>>>>> Just to be sure:
>>>>>>
>>>>>> I expect you do SO non-selfconsistent, so vorbup/dn(du) files are
>>>>>> always the same ?? (just running lapwso and lapw2 -so)
>>>>>>
>>>>>> Did you make sure that for -eece -so, case.vorbud is NOT present
>>>>>> (from previous LDA+U).
>>>>>>
>>>>>> Peter
>>>>>>
>>>>>>
>>>>>> On 01/16/2018 02:50 PM, Xavier Rocquefelte wrote:
>>>>>>> Here is a document showing the results graphically.
>>>>>>>
>>>>>>> https://filesender.renater.fr/?s=download&token=8ac3a214-edfa-4894-fa1f-27aba5a5522f
>>>>>>>
>>>>>>>
>>>>>>> It really looks like the problem we had before (using bad kmesh).
>>>>>>>
>>>>>>> We test it on two different compounds and in both cases
>>>>>>> WIEN2k_16 gives a correct picture and not WIEN2k_17.
>>>>>>>
>>>>>>> We are now comparing the two versions of the code.
>>>>>>>
>>>>>>> Regards
>>>>>>>
>>>>>>> Xavier
>>>>>>>
>>>>>>>
>>>>>>> Le 16/01/2018 à 12:10, Xavier Rocquefelte a écrit :
>>>>>>>>
>>>>>>>> Dear All
>>>>>>>>
>>>>>>>> Finally the problem is not completely solved.
>>>>>>>>
>>>>>>>> More precisely, when we are doing GGA+SO calculations and using
>>>>>>>> a correct kmesh (no temporal symmetry), we obtain a symmetric
>>>>>>>> magnetocrystalline anisotropy, namely same MAE along [0 1 0]
>>>>>>>> and [0 -1 0].
>>>>>>>>
>>>>>>>> In contrast, when we are doing GGA+U+SO or EECE+SO with a
>>>>>>>> correct kmesh we still obtain non-symmetric MAE, namely MAE
>>>>>>>> along [0 1 0] and [0 -1 0] are different.
>>>>>>>>
>>>>>>>> In addition, the so obtained MAE looks similar to the ones
>>>>>>>> obtained in GGA+SO with a bad kmesh (including temporal symmetry).
>>>>>>>>
>>>>>>>> At this moment, we are checking all the recent modifications in
>>>>>>>> SRC_ORB and SRC_LAPW2 related to the manipulation of
>>>>>>>> case.vorbup, case.vorbdn and case.vorbud files.
>>>>>>>>
>>>>>>>> Surprisingly, the EECE+SO calculations in WIEN2k_16 are
>>>>>>>> symmetric, while not in WIEN2k_17.
>>>>>>>>
>>>>>>>> Next soon ... I hope.
>>>>>>>>
>>>>>>>> Xavier
>>>>>>>>
>>>>>>>>
>>>>>>>> Le 10/01/2018 à 15:10, Xavier Rocquefelte a écrit :
>>>>>>>>>
>>>>>>>>> Dear All
>>>>>>>>>
>>>>>>>>> The problem is solved and was related to one stupid human
>>>>>>>>> mistake.
>>>>>>>>>
>>>>>>>>> It was necessary to generate a kmesh without adding inversion
>>>>>>>>> (time-inversion symmetry).
>>>>>>>>> Indeed, as mentionned in the userguide when using kgen program:
>>>>>>>>>
>>>>>>>>> # *"add inversion" ?* This is asked only when inversion is NOT
>>>>>>>>> present.
>>>>>>>>>
>>>>>>>>> * Say *"YES"* in all cases except when you do *spin-polarized
>>>>>>>>> (magnetic) calculations WITH spin-orbit coupling * (this
>>>>>>>>> breaks
>>>>>>>>> time-inversion symmetry and thus one MUST NOT add inversion
>>>>>>>>> symmetry (eigenvalues at +k and -k may be different).
>>>>>>>>>
>>>>>>>>> If you properly generate the kmesh for the spin-orbit
>>>>>>>>> calculations by doing : x kgen -fbz, then you obtain a
>>>>>>>>> symmetric magnetic anisotrop. In conclusion the asymmetry I
>>>>>>>>> obtained was due to an improper definition of the kmesh
>>>>>>>>> (adding artificially time-inversion).
>>>>>>>>>
>>>>>>>>> I want to thank all the participants who answered to my
>>>>>>>>> question. It was essential to identify such a mistake which
>>>>>>>>> has a huge impact on the results.
>>>>>>>>>
>>>>>>>>> Best wishes
>>>>>>>>>
>>>>>>>>> Xavier
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> Le 10/01/2018 à 10:47, Xavier Rocquefelte a écrit :
>>>>>>>>>> Dear Lyudmila
>>>>>>>>>>
>>>>>>>>>> The fact we have a small angle with axes is expected (also
>>>>>>>>>> observed experimentally). It is related to the monoclinic
>>>>>>>>>> symmetry of the system which permits it. However, you gave me
>>>>>>>>>> an idea that I will test now and comment soon ;)
>>>>>>>>>>
>>>>>>>>>> Cheers
>>>>>>>>>>
>>>>>>>>>> Xavier
>>>>>>>>>>
>>>>>>>>>> Le 10/01/2018 à 10:40, Lyudmila a écrit :
>>>>>>>>>>> 10.01.2018 13:36, Lyudmila wrote:
>>>>>>>>>>>> I see in the FM calculation also a slightly non-symmetric
>>>>>>>>>>>> curve, isn't it?
>>>>>>>>>>>
>>>>>>>>>>> I meant the small angle with axes.
>>>>>>>>>>>
>>>>>>>>>>>> Best wishes
>>>>>>>>>>>> Lyudmila Dobysheva
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>>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
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>>>>>>>>
>>>>>>>>
>>>>>>>>
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>>>>>>>
>>>>>>>
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>>>>>>
>>>>>
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>>
>> --
>> William LAFARGUE-DIT-HAURET
>> PhD Student
>> --------------------------------------------------
>> Institut des Sciences Chimiques de Rennes UMR 6226
>> Equipe Chimie Théorique Inorganique
>> Université de Rennes 1 - Campus de Beaulieu
>> 35042 Rennes, France
>> Building 10B, Desk 211
>> Phone: +33 (0)2.23.23.57.91
>> Email:william.lafargue-dit-hauret at univ-rennes1.fr
>>
>>
>>
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>
--
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hauret at univ-rennes1.fr
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