[Wien] Probelm of the enhanced SOC parallel calculation

[Chang-Jong Kang]

Dear Prof. Blaha,

I checked again thoroughly and I found that the enhanced SOC with parallel
calculation was performed in my intention.

Thanks a lot.

Best regards,
Chang-Jong Kang


On Thu, Jul 11, 2013 at 5:52 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> The message makes no sense. The only difference between parallel and
> non-parallel version is that the k-list is splitted and the output files
> have an index like
>
> case.outputso_1, ...
>
> For sure the same executable is used and in the scf file you should obtain
> different results.
>
>
> On 07/11/2013 10:13 AM, Chang-Jong Kang wrote:
>
>> Dear Prof. Blaha and Wien2k users,
>>
>> Hello, I would like to enhance the strength of the spin-orbit coupling
>> (SOC) in the particular orbital of the particular atom.
>>
>> For example, two time enhanced SOC in d-orbitals of 7th to 12th atoms is
>> wanted.
>>
>> I slight modified the "hsocalc.f" source file located in the SRC_lapwso
>> directory as follows:
>>
>> ================== hsocalc.f
>> ==============================**=========================
>>   DO ITY = 1,nat                      !!! line # 139
>>             write(*,*) "CJK,ity",ity   !!! CJK modified
>>             lfirst=lfirst+mult(ity-1)
>>             if (.not.lso(ity)) cycle
>>             DO INA = 1,mult(ITY)
>>                INDJ=lfirst+ina-1
>>                DO L = 1,LABC
>>                   DO MF = -L,L
>>                      !!----------------------- CJK
>> modified----------------------**------------------------------**--
>>
>> !!----------------------------**------------------------------**
>> ------------------------------**---------
>>                      if((ITY.ge.7).and.(ITY.le.12)) then
>>                        if(L.eq.2) then
>>                            write(6,*)
>>                            write(6,*) "ITY = ", ITY
>>                            write(6,*) "L = ", L
>>                            write(6,*) "enhanced SOC"
>>                            write(6,*)
>>                            lambda_mod=2.0
>>                        else
>>                            lambda_mod=1.0
>>                        endif
>>                      endif
>>                      !!----------------------- CJK
>> modified----------------------**------------------------------**--
>>
>> !!----------------------------**------------------------------**
>> ------------------------------**---------
>>                      ILMF = L*L +L +MF +1
>>                      DO l_mat2=1,mrf(l,ity)
>>                         index=index+1
>>
>>   hso=hso+dconjg(abcdlm(l_mat2,**ilmf,indj,ief,isu))*lambda_**mod*&
>>   !!! CJK modified
>>                              t(index,isf,ibi)
>>                      ENDDO
>>                   ENDDO
>>                ENDDO
>>             ENDDO
>> ==============================**==============================**
>> ===================
>>
>> The problem is,
>>
>> When I ran the modified one with "run -orb -so", the CJK characters were
>> printed and obtained results were reasonable.
>> However, when I ran it with "run -orb -so -p", the CJK characters were
>> not printed and the results was exactly same as one which was the normal
>> strength of the SOC.
>>
>> This problem might be related to the parallel option.
>> I modified also the WIENROOT and PATH in .bashrc, but the situation was
>> not improved.
>>
>> How can I fix the problem?
>>
>> Any suggestions and comments are appreciated.
>>
>>
>> Best regards,
>> Chang-Jong Kang
>>
>>
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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/**
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