[Wien] Problem_elastic constants calculations
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.
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[Wien] Problem_elastic constants calculations
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
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[Wien] Problem_elastic constants calculations
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
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