[Wien] Problem_elastic constants calculations
gsabo at crimson.ua.edu
Tue Sep 18 21:05:57 CEST 2012
Regarding 1, open in a text editor T_calljob_lapw. For example, in a
Find the the code:
foreach j ( \
*Delete the empty line here, save the file, and try running
On 9/18/2012 12:24 PM, Gavin Abo wrote:
> Regarding 2, in a terminal:
> ls $ELASTT_PATH
> In the listing, you should see the executable and fortran file,
> It is likely that T_setupc1112 is missing. If so, you need to
> recompiled with the script "buildTIRelast_lapw" (and adjust settings
> if needed) until it is successfully created.
> On 9/18/2012 1:05 AM, Debojyoti Mukherjee wrote:
>> Dear Wien users and Dr. Jamal,
>> I was trying to calculate the elastic constants of tetragonal alpha-
>> Pt2Si using the code developed by Dr. M. Jamal. Unfortunately, in two
>> different computers I got two different problems regarding this.
>> 1. One computer says:
>> Too many ('s. when I gave the command T_calljob_lapw.
>> 2. Computer 2 says:
>> T_setupc1112: Command not found.
>> chmod: cannot access 'TETRA.job': No such file or directory.....etc
>> when T_set_elast_lapw command was given.
>> Did I make any mistake in compilation of the code. Any help would be
>> very much appreciated.
>> D. Mukherjee
>> Scientific Officer - D,
>> Applied Physics Division,
>> Bhabha Atomic Research Center,
>> Mumbai - 400085,
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
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