[Wien] unexpected error in SOC calculations for non spin-polarized case

tarek hammad_tarek at hotmail.com
Sat Sep 5 18:46:21 CEST 2020


Dear Wien2k useres / team

I ran scf calculations for non spin-polarized case using wien2k_14.2 
under linux.

I followed exactly the steps predicted on youtube for Prof. Oleg Rubel 
but for unclear reason the scf with -so switch were crushed!!!! and

give me this message:

/usr/local/mpich-1.2.7/bin/mpichversion/hup: Not a directory.
  LAPW0 END
  LAPW1 END
forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/tarek/TiC/TiC.inso
Image              PC                Routine Line        Source
lapwso             0000000000454FE8  Unknown Unknown  Unknown
lapwso             0000000000479641  Unknown Unknown  Unknown
lapwso             000000000041E9C1  init_ 75  init.F
lapwso             0000000000424392  MAIN__ 185  lapwso.F
lapwso             0000000000403CDE  Unknown Unknown  Unknown
libc.so.6          00002B5857A82F45  Unknown Unknown  Unknown
lapwso             0000000000403BE9  Unknown Unknown  Unknown

 >   stop error
I have tried to solve this problem by all means but no way.

Would you please help me.

Thanks in advance

Yours sincerely

Tarek Hammad.



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