[Wien] running wien2k as pure scripts

Ilias Miroslav, doc. RNDr., PhD. miroslav.ilias at umb.sk
Tue Jul 28 21:25:09 CEST 2020


Hello,

I appreciate the web interface for wien2k.

However, I would like to use pure online commands, without manually entering any data into web interface.

I tried this sequence of commands below (extracted from web interface with the TiC example), but without success.

inp=TiC.struct
 instgen_lapw < $inp
 x -d nn
 x sgroup
 x symmetry
 instgen_lapw -s -up
 #kgen 30 1
 x -d kgen
 dstart
 run_lapw -ec 0.0001 -NI

Any help, please ?
Miro
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