[Wien] Error while running IRelast - calljob_lapw

[Gavin Abo]

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 at computername:~$ cd $WIENROOT/SRC_IRelast/script-elastic
username at computername:~/WIEN2k/SRC_IRelast/script-elastic$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/command_init_lapw.patch
...
username at 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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