[Wien] Error while running IRelast - calljob_lapw

[Gavin Abo]

Maybe you are using an old WIEN2k version, the "x: Command not found" 
happened a lot in an older WIEN2k version.


To have the least problems with IRelast, you may want to consider 
upgrading to latest WIEN2k (currently, 21.1) using Intel oneAPI for the 
compiler.  If you use WIEN2k 21.1 with the gfortran compiler, you will 
likely need the calLa_Pre_elast.patch [1].


If you are having to use an old WIEN2k version.  Some old maybe 
inaccurate notes of mine that may or may not help are:


In the WIEN2k 19.2 directory of SRC_IRelast/script-elastic, must: chmod +x *

Also in $WIENROOT must: chmod +x initIR_lapw

The SRC_IRelast/script-elastic/initIR_lapw must be renamed or moved so 
that it does not override the one in $WIENROOT.


[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1


Kind Regards,

Gavin

WIEN2k user


On 9/6/2022 2:39 AM, AJAY SINGH VERMA wrote:
> 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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