<div dir="ltr">Dear Prof. Blaha and Wien2k users,<div><br></div><div style>Hello, I would like to enhance the strength of the spin-orbit coupling (SOC) in the particular orbital of the particular atom.</div><div style><br>
</div><div style>For example, two time enhanced SOC in d-orbitals of 7th to 12th atoms is wanted.</div><div style><br></div><div style>I slight modified the &quot;hsocalc.f&quot; source file located in the SRC_lapwso directory as follows:</div>
<div style><br></div><div style>================== hsocalc.f =======================================================</div><div style><div> DO ITY = 1,nat                      !!! line # 139</div><div>           write(*,*) &quot;CJK,ity&quot;,ity   !!! CJK modified</div>
<div>           lfirst=lfirst+mult(ity-1)</div><div>           if (.not.lso(ity)) cycle</div><div>           DO INA = 1,mult(ITY)</div><div>              INDJ=lfirst+ina-1</div><div>              DO L = 1,LABC</div><div>                 DO MF = -L,L</div>
<div style>                    !!----------------------- CJK modified------------------------------------------------------</div><div>                    !!-------------------------------------------------------------------------------------------------</div>
<div>                    if((ITY.ge.7).and.(ITY.le.12)) then</div><div>                      if(L.eq.2) then</div><div>                          write(6,*)</div><div>                          write(6,*) &quot;ITY = &quot;, ITY</div>
<div>                          write(6,*) &quot;L = &quot;, L</div><div>                          write(6,*) &quot;enhanced SOC&quot;</div><div>                          write(6,*)</div><div>                          lambda_mod=2.0</div>
<div>                      else</div><div>                          lambda_mod=1.0</div><div>                      endif</div><div>                    endif</div><div><div>                    !!----------------------- CJK modified------------------------------------------------------</div>
<div>                    !!-------------------------------------------------------------------------------------------------</div></div><div>                    ILMF = L*L +L +MF +1</div><div>                    DO l_mat2=1,mrf(l,ity)</div>
<div>                       index=index+1</div><div>                       hso=hso+dconjg(abcdlm(l_mat2,ilmf,indj,ief,isu))*lambda_mod*&amp;          !!! CJK modified</div><div>                            t(index,isf,ibi)</div>
<div>                    ENDDO</div><div>                 ENDDO</div><div>              ENDDO</div><div>           ENDDO</div><div>===============================================================================<br></div><div>
<br></div><div style>The problem is,</div><div style><br></div><div style>When I ran the modified one with &quot;run -orb -so&quot;, the CJK characters were printed and obtained results were reasonable.</div><div style>However, when I ran it with &quot;run -orb -so -p&quot;, the CJK characters were not printed and the results was exactly same as one which was the normal strength of the SOC.</div>
<div style><br></div><div style>This problem might be related to the parallel option.</div><div style>I modified also the WIENROOT and PATH in .bashrc, but the situation was not improved.</div><div style><br></div><div style>
How can I fix the problem?</div><div style><br></div><div style>Any suggestions and comments are appreciated.</div><div style><br></div><div style><br></div><div style>Best regards,</div><div style>Chang-Jong Kang</div></div>
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