[Wien] Error while running IRelast - calljob_lapw

[AJAY SINGH VERMA]

Dear Sir,

I am using WIEN2k 21.1 with the gfortran compiler.

For the patch work, do I need to add following
calLa_Pre_elast.patch<https://github.com/gsabo/WIEN2k-Patches/blob/master/21.1/calLa_Pre_elast.patch> in calLa_Pre_elast.f file of SRC_IRelast folder ?

Patch is :

310c310
< 101 format(' V0,B(GPa),BP,E0',3f15.4,f18.6)
---
> 101 format(16x,3f15.4,f18.6)

Can you please tell me so.
________________________________
From: AJAY SINGH VERMA <ajay_phy at hotmail.com>
Sent: Tuesday, September 6, 2022 4:52 PM
To: wien-request at zeus.theochem.tuwien.ac.at <wien-request at zeus.theochem.tuwien.ac.at>; wien zeus <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: Error while running IRelast - calljob_lapw

Dear Sir/Mam

As per your suggestion,

the result of following commands show that initIR_lapw is executable

ls -all initIR_lapw
-rwxr-xr-x 1 rashmi rashmi 20670 Sep  5 23:06 initIR_lapw

if [ -x initIR_lapw ]; then echo "File is executable"; else echo "File is not executable"; fi
rely comes file is executable

what should be done next to remove error
________________________________
From: AJAY SINGH VERMA
Sent: Tuesday, September 6, 2022 2:09 PM
To: wien-request at zeus.theochem.tuwien.ac.at <wien-request at zeus.theochem.tuwien.ac.at>; wien zeus <wien at zeus.theochem.tuwien.ac.at>
Subject: Error while running IRelast - calljob_lapw

Dear all,

While running elastic constant of cubic TiC, this is the error encountered

root/Wien2k/SRC_IRelast/script-elastic/x: Command not found.
 \n stop error \n
clmextrapol_lapw did not extrapolate new density because of missing TiC.rsp
head: cannot open 'TiC.inm' for reading: No such file or directory
head: cannot open 'TiC.inm' for reading: No such file or directory
no TiC.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory

>   stop error
-----------------------------------------------------

ERROR status in Styp3_-2.0


I have tried earlier given solutions (below) but cant remove error.


  1.     chmod +x *
  2.
  3.    "Please move (not copy) initIR_lapw from SRC_IRelast/script-elastic to WIEN2k

directory and then run it again."

  4.  giving path in initIR_lapw

Kindly help.



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