[Wien] spin moment in case.scf and case.scfdmup

[Bin Shao]

Dear Prof. Peter Blaha,

Thank you for your reply.

I check the part charge in sphere in case.scf2up/dn and found the spin
moment from d is about 1.9 muB which is the same with that in case.scfdmup.

The case.scf would not be written in non-scf calculation, so can I conclude
that after spin-orbit coupling, the spin moment changed?

best regards,


On Fri, Jan 6, 2012 at 12:33 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Check case.scf2up/dn. From the differences in these files you can also get
> the spin moment (and also decomposed into s,p,d,.. from :QTLxxx)
> It should agree with lapwdm.
>
> Am 05.01.2012 15:53, schrieb Bin Shao:
>
>> Dear all,
>>
>> I intend to calculate the orbital moment and MAE by using Force theorem.
>> First I did a self-consistent calculation then did the non-scf calculation
>> with different magnetization
>> directions by using the commands as following.
>>
>> x lapwso -up -p -orb -c
>> x lapw2 -up -p -so -c
>> x lapw2 -dn -p -so -c
>> x lapwdm -up -p -so -c
>>
>> (-orb for using GGA+U in the system)
>>
>> In this way, I obtain the orbital moment in the case.scfdmup file, for
>> example
>>
>> ------------------------------**------------------------------**
>> ------------------------------**------------------------------**----
>> :ORB001:  ORBITAL MOMENT: -0.00187  0.00855  0.49744 PROJECTION ON M
>>  0.49744
>> :SPI001:  SPIN MOMENT:  -0.00002   0.00008   1.90505 PROJECTION ON M
>>  1.90505
>> ------------------------------**------------------------------**
>> ------------------------------**------------------------------**----
>>
>> however, I found there is a difference (about 0.5 muB) between the spin
>> moment in case.scfdmup and case.scf produced by the scf calculation.
>>
>> ------------------------------**------------------------------**
>> ------------------------------**------------------------------**----
>> :MMI001: MAGNETIC MOMENT IN SPHERE   1    =    2.45641
>> ------------------------------**------------------------------**
>> ------------------------------**------------------------------**----
>>
>> I have searched the maillist and found the answer to the difference
>> provided by Prof. Novak
>>
>>          in LAPWDM you calculate the spin moment from selected electrons
>> only (usually d or f),
>>        while moment in the sphere is the sum from all electrons: you can
>> check it by running
>>        LAPWDM for all s,p, d and f states.
>>
>> But I think the spin moment from s, p states would not larger than 0.5
>> muB. So how the difference comes from? spin orbit coupling?
>>
>> Any suggestion will be appreciated, thank you in advanced.
>>
>> Best,
>>
>>
>> --
>> Bin Shao, Ph.D. Candidate
>> College of Information Technical Science, Nankai University
>> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
>> Email: bshao at mail.nankai.edu.cn <mailto:bshao at mail.nankai.edu.**cn<bshao at mail.nankai.edu.cn>
>> >
>>
>>
>>
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>>
>
> --
>
>                                      P.Blaha
> ------------------------------**------------------------------**
> --------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
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-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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