[Wien] Error in GGA + So noncollinear magnetic structure calculations in WIENncm

Safikul Islam safikul.physics1996 at gmail.com
Sun Apr 7 07:45:00 CEST 2024


Dear Prof. Peter Blaha,

 Hope you are well. Sir, I am trying to do a GGA +so noncollinear magnetic
structure calculations in WIENncm. For only GGA scf calculations, I have
executed the commands xncm ncymmetry >initncm>generate the
initncm non-collinear magnetic structure>runncm one after another. It is
working fine. While for GGA +so calculations I have followed the commands
xncm ncymmetry>initncm>generate initncm non-collinear magnetic
structure>generate case.inso file in Wien2k using initso_lapw>paste
case.inso file in WIENncm calculation directory>runncm -so. For this
calculation, I am getting the error *"SELECT -Error"*.  Probably I am
giving the wrong input. And how will I do GGA+so+U calculations using
WIENncm? Sir, please help me so solve this issue.

Eagerly waiting for your suggestions.

Kind Regards,
Safikul Islam
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