[Wien] lapwdm program with B3Pw91 functional

[Majid Yazdani]

Dear Peter
Thank you for your reply.
According to your confidence, I decided to do my calculations again.
Thanks very much.


On Mon, Dec 9, 2013 at 4:51 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

> Make any magnetic calculation with a finite spin moment and spin-orbit in
> any DFT approximation.
>
> It will give you a non-zero orbital moment.
>
> Maybe you have made an error in some input file.
>
>
>
> On 12/09/2013 01:26 PM, Majid Yazdani wrote:
>
>> Dear Peter
>>
>>> You should probably repeat this.
>>>
>> what's your purpose?
>>   I must repeat which calculations? scf or lapwdm?
>>
>>  > I can hardly believe that changing alpha to 0.1 makes the orbital
>> moment exactly zero. Even plain GGA should give you some moment
>> why do you have this believe?
>>   base on my results? or other things?
>> thanks
>>
>>
>>
>> On Mon, Dec 9, 2013 at 12:30 PM, Peter Blaha
>> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>
>> wrote:
>>
>>     You should probably repeat this.
>>
>>     I can hardly believe that changing alpha to 0.1 makes the orbital
>>     moment exactly zero. Even plain GGA should give you some moment (at
>>     least as some spin-moment is still present)....
>>
>>
>>
>>     Dear Peter
>>     thanks for your reply
>>      > Maybe you forgot to add   -so  for the second calculation ?
>>     no I didn't forget -so.
>>     I check the log file. this file  shows that there is -so switch in
>>     SCF calculations (I putted a section of this file in my first email).
>>     I  run the lapwdm program similar to log that is:
>>     x lapwdm -up -p -so -c
>>     program is done with any error.(i check it again)
>>     but when I check the case.scfdmup see that orb contribution is zero
>>     [yazdani at cm6 case]$ cat case.scfdmup
>>       Spin-polarized + s-o calculation, M||  1.000  1.000  1.000
>>        Calculation of <X>, X=c*Xr(r)*Xls(l,s)
>>        Xr(r)    =           I
>>        Xls(l,s) = L(dzeta)
>>        c=  1.00000
>>        atom   L        up          dn         total
>>     :XOP001  3     0.00000     0.00000     0.00000     0.00000
>>     :XOP002  3     0.00000     0.00000     0.00000     0.00000
>>     [yazdani at cm6case]$
>>     while when I grep the ORB001 in the scf file see that orbital
>>     magnetic moment isn't zero.
>>     I also follow similar process for the alpha=0.2 and see non zero orb
>>     contribution in the case.scfdmup.
>>     As I said in the second email I run this program for the Ni as
>>     sample and drive non zero orb contribution.
>>     I see this problem for my case with B3Pw91 with alpha=0.1 functional.
>>
>>
>>
>>
>>     --
>>
>>                                            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
>>     <mailto:blaha at theochem.tuwien.ac.at>    WWW:
>>     http://info.tuwien.ac.at/__theochem/
>>     <http://info.tuwien.ac.at/theochem/>
>>     ------------------------------__----------------------------
>> --__--------------
>>
>>
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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/
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