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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