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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