Thank you Prof. Blaha
I followed the steps:
1.
made case.struct
2.
./command_init_lapw
3.
./T_command_run_lapw
USUALLY, TETRAGONAL SYMMETRY HAS INTERNAL COORDINATE AND YOU MUST RELAX
YOUR COMPOUND.
For calculation C11+C12 , C33, and Czz symmetry of tetragonal compound does
not change.
For finish type q
COMMAND RUN : run_lapw -ec 0.0001 -in1new 2 -i 60 -p
COMMAND RUN : min_lapw -j"run_lapw -I -fc 1.0 -i 60 -p"
COMMAND RUN : q
Would you like to use COMMAND RUN that you define for C11+C12,...for
C11-C12, C44, and C66? Y
1.
./T_set_elast_lapw
2.
cd elast-constant/c11+c12/test/
3.
./auto_init_lapw
4.
/TETRA.job
This does not work for c11-c12. Even I found the file new_super.clmsum in
the folder. Please suggest the possible solution.
On Sun, Jan 3, 2016 at 4:26 PM, Peter Blaha
wrote:
> I am running tetra-elast for elastic constant calculation (for the given
>> example PtSi). C11+c12, C33, Czz run quite well but for C11-C12, C44,
>> C66 i face the following error. Please suggest the possible solution.
>>
>
> DSTART - Error
>> ** dstart crashed!
>> cat: No match.
>> 0.0u 0.0s 0:00.03 0.0% 0+0k 0+48io 0pf+0w
>> error: command /opt/share/WIEN2K/v14.2-ifort-11.1.075.app/dstartpara
>> -c dstart.def failed
>> forrtl: severe (24): end-of-file during read, unit 14, file
>>
>> /home/sajjadm/sajjad/codes/tetra-elastic/example/ptsi/test/elast-constant/c66/test/new_super.clmsum
>>
>
> This file should be present when clmextrapol is run.
>
> It is created by x dstart -super
>
> In case that dstart will crash because a case.rsp file is missing, you
> have to create it using
>
> x lstart
>
> (and if lstart crashes, you need case.inst (created by instgen_lapw)
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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