[Wien] Probelm of the enhanced SOC parallel calculation

[Chang-Jong Kang]

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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