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

2012-01-06 Thread 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
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:  -0.2   0.8   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 > mail.nankai.edu.**cn
>> >
>>
>>
>>
>> __**_
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at 
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien
>>
>
> --
>
>  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.atWWW: http://info.tuwien.ac.at/**
> theochem/ 
> --**--**
> --
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien
>



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

2012-01-05 Thread 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:  -0.2   0.8   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
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[Wien] spin moment in case.scf and case.scfdmup

2012-01-05 Thread Peter Blaha 
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:  -0.2   0.8   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 
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   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.atWWW: http://info.tuwien.ac.at/theochem/
--