[Wien] Error while running IRelast - calljob_lapw

[Gavin Abo]

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_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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220906/54790c79/attachment.htm>