[Wien] Tetra-elastt error

[Muhammad Sajjad]

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 <pblaha at theochem.tuwien.ac.at>
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: blaha at theochem.tuwien.ac.at    WIEN2k: 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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