When you change ISPLIT by hand in case.struct, be sure to keep the numbers in
the correct column !
Alternative: Use the qtl program to generate case.qtl for the f-orbitals.
Am 28.07.2012 02:50, schrieb Jonathan Solomon:
To WIEN2k users and developers:
I would like to print QTLs for all
To WIEN2k users and developers:
I would like to print QTLs for all seven orbitals contained in the f
subshell. I set ISPLIT=15 in the case.struct file but when I run init_lapw
it reverts to ISPLIT=8 and thus only prints up to the d orbitals. It does
not work if I manually change it back to 15
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