See previous post at the following link with additional details on
applying calLa_Pre_elast.patch:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21884.html
On 9/6/2022 7:44 AM, AJAY SINGH VERMA wrote:
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_...@hotmail.com>
*Sent:* Tuesday, September 6, 2022 4:52 PM
*To:* wien-requ...@zeus.theochem.tuwien.ac.at
<wien-requ...@zeus.theochem.tuwien.ac.at>; wien zeus
<wien@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-requ...@zeus.theochem.tuwien.ac.at
<wien-requ...@zeus.theochem.tuwien.ac.at>; wien zeus
<wien@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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