[Wien] How to print QTLs for f subshell

2012-07-30 Thread Peter Blaha
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

[Wien] How to print QTLs for f subshell

2012-07-27 Thread Jonathan Solomon
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