[Wien] Error in IRelast

[Gavin Abo]

Check the directory where your WIEN2k installation is. C_setupc1112 
should be a non-empty file there.  On my system for example, I find 
C_steupc1112 under my WIEN2k folder:

username at computername:~$ ls -l $WIENROOT/C_setupc1112
-rwxrwxr-x 1 username username 54120 Jul  5 07:09 
/home/username/WIEN2k/C_setupc1112

If the file is missing, you may have to recompile it.  Run siteconfig 
and look under "Compile time errors (if any) were:" to see if there are 
any failure messages.  If there were no failures, there will be no 
messages under it:

username at computername:~$ cd $WIENROOT
username at computername:~/WIEN2k$ ./siteconfig
...
   Selection: R
...
      Selection: S
    Which program to recompile? IRelast

SRC_IRelast ...
gfortran -o ../C_setupc1112 C_setupc1112.o getcalljobC.o makestructC.o 
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -L/home/username/OpenBLAS -lopenblas 
-lpthread
...
gfortran -o ../stabilityJAC stabilityJAC.o  -ffree-form -O2 
-ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -L/home/username/OpenBLAS -lopenblas 
-lpthread
Copying programs

done.

Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

      Press RETURN to continue
...
   Selection: Q

Kind Regards,

Gavin

WIEN2k user

On 9/3/2022 6:33 AM, Peeyush Kumar Kamlesh wrote:
> Dear Users,
> I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a 
> material of space-group 225, i am facing following error:
>
> setup information for (c11+2c12) elastic constant calculation:
>
> C_setupc1112: command not found
>
> chmod: cannot access 'CUBIC.job': no such file or directory
>
> Kindly help in resolving the issue.
> Thank you!
>
> Best Regards!
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