[Wien] Reg: optical properties including the spin orbit coupling

Shwetha Gummula shwetha.gummula at gmail.com
Fri Jun 20 12:38:28 CEST 2014


Dear Wien2k users and developers,
                    I am trying to calculate the optical properties
including spin orbit coupling for cubic perovskite compound. I have
followed the procedure given in manual for the case of non spin polarized
spin-orbit calculations

         run_lapw -so
         x kgen -so
         change TOT to FERMI in case.in2c
         run_lapw -so -s lapw1 -e lcore
         cp case.vsp case.vspup
         cp case.vsp case.vspdn
         cp case.vectorso case.vectorsoup
         cp case.vectorso case.vectorsodn
         x lapw2 -fermi -so -c
         cp case.weight case.weightup
         cp case.weight case.weightdn
         x optic -so -up

        at this step it is showing the error

        forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
opticc             00000000004087A6  lomain_                    74
lomain_op_tmp.f
opticc             0000000000431DED  mom_mat_                  503
sph-UP_tmp.f
opticc             000000000041D66B  MAIN__                    447  opmain.f
opticc             000000000040361C  Unknown               Unknown  Unknown
libc.so.6          00002B6CE349476D  Unknown               Unknown  Unknown
opticc             0000000000403519  Unknown               Unknown  Unknown
0.1u 0.0s 0:00.18 61.1% 0+0k 2776+120io 0pf+0w
error: command   ............./opticc upoptic.def   failed


Is this the correct procedure? anything more to do? how to remove this
error?
Please help me regarding this.



Thanking you
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