Thanks, I created a command_init_lapw.patch for this, which is available
at [1].
However, to more easily apply it, I used the following three terminal
commands:
username@computername:~$ cd $WIENROOT/SRC_IRelast/script-elastic
username@computername:~/WIEN2k/SRC_IRelast/script-elastic$ wget
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/command_init_lapw.patch
...
username@computername:~/WIEN2k/SRC_IRelast/script-elastic$ patch -b
command_init_lapw command_init_lapw.patch
patching file command_init_lapw
In addition, I encountered another small issue with the IRelast files in
WIEN2k_21.1.tar. The fix was simple though, just had to enter two
terminal commands:
chmod -x $WIENROOT/SRC_IRelast/script-elastic/initIR_lapw
chmod +x $WIENROOT/initIR_lapw
I made a note of this as well in the README file at [1].
[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
Kind Regards,
Gavin
WIEN2k user
On 9/7/2022 8:34 AM, Morteza Jamal via Wien wrote:
There are two ways:
1-Repeat your example again and in section Enter Data for auto initialization
give L-max 8 otherwise 8.0
2- edit file "auto_init_lapw" and correct L-max as:
initIR_lapw .... -lmax 8
Otherwise
initIR_lapw .....-lmax 8.0
With best,
Morteza
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