[Wien] initso in w2web

[Gerhard Fecher]

may use the wrong in2c file if using initso_lapw from the w2web webinterface
when the direction is not 0 0 1

With "Prepare new input files" the new  in2_so is copied to in2c

Afterwards if one has an initially non complex case
the in2c seems to be overwritten by x kgen by a different version.

It can be easily tested for bcc Fe using 001 and 111 as quantization axes. The LM in in2c will be the same after
x kgen -so, but not the ones in the in2_so (I guess for bcc the 111 should have always the 43, 63 components)

It does not appear if the initial case was already complex (in2c_so)

This does also not appear if one uses directly (not from w2web) the initso_lapw script where the in2c is the same like in2_so.

(I could not see from the pearlscript in the w2web utils folder where this comes from)

Workarround may be to call the "Prepare new input files" another time after "x kgen -so"

Ciao
Gerhard

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Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz