[Wien] Problem_elastic constants calculations

[Gavin Abo]

Regarding 1, open in a text editor T_calljob_lapw.  For example, in a 
terminal:

vi $ELASTT_PATH/T_calljob_lapw.

Find the the code:

foreach j ( \
     c11+c12 \
     c33 \
     czz \
     c11-c12 \
     c44 \
     c66 \
*Delete the empty line here, save the file, and try running 
T_calljob_lapw again.*
)

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, 
> respectively:
>
> ...
> T_setupc1112
> T_setupc1112.f
> ...
>
> 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,
>> India.
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120918/d36453fc/attachment.htm>