[Wien] error in spin-orbit coupling

[Madhav Ghimire]

Dear Prof. Blaha,
    Many thanks for your kind concern over the problem of SOC and solving
it out. Does it mean that on wien2k 11.1 version, there are some problems
on initso_lapw and make_inso_lapw files. I have used the files sent by you
and it works well with. Scf cycle is running smoothly now.
   By the way (if you find time), few questions are appended below:
(i) Do we need to carryout LDA+U calculation in non-spin polarized case for
SOC calculations? If so, why?
(ii) While performing the spin-polarized LDA+U+SO calculations of any
material, you need to perform save_lapw (eg. naio_scf.scf) which generates
new scf and struct files. Now, with this saved files, when we perform the
DOS calculation through interface, both spin-up and spin-down are shown. In
this context, does DOS uses new structure or scf files from LDA+U+SO
calculations.
Thank you once again.
Best wishes
M. P. Ghimire
2012/3/13 Peter Blaha <pblaha at theochem.tuwien.ac.at>

> I've checked    initso_lapw   with this struct file and found several
> problems
> in the current version, which lead to the reported problems.
>
> Please find new initso_lapw  and   make_inso_lapw  scripts, which should
> go into
> $WIENROOT.
>
>
>
> Am 12.03.2012 06:47, schrieb Madhav Ghimire:
>
>> Dear Wien users,
>>    I have one system with eight atoms. For this, I intend to run
>> spin-orbit coupling to the total atoms present in it. When I chose the
>> default values in *case.inso* for
>>
>> selecting all atoms then it gives the data as appended below
>> WFFIL
>> 4  0  0                 llmax,ipr,kpot
>> -10  1.5                Emin, Emax
>>     0 0 1                           h,k,l (direction of magnetization)
>>  14                       number of atoms with RLO
>> 1 -1.80 0.002 CONT             atom-number, E-param for RLO
>> 2 -1.80 0.002 CONT             atom-number, E-param for RLO
>> 3 -1.80 0.002 CONT             atom-number, E-param for RLO
>> 4 -3.45 0.001 STOP             atom-number, E-param for RLO
>> 5 -3.45 0.001 STOP             atom-number, E-param for RLO
>> 6 0.30 0.000 CONT             atom-number, E-param for RLO
>> 6 0.30 0.000 CONT             atom-number, E-param for RLO
>> 6 0.30 0.000 CONT             atom-number, E-param for RLO
>> 0  7 8                     number of atoms without SO, atomnumbers
>> *Now instead of total atom=8, it shows 14 with RLO and rather than having
>> 7 and 8 atoms **in 12 and 13th row**it shows 6 atoms.
>>
>> Similarly, for the 2nd and 3rd column of 14th row, 7 and 8 is shown which
>> in my opinion should be zero because all the atoms are selected with SO.
>>
>
> --
>
>                                      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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-- 
M. P. Ghimire
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