Dear,
Thank you for these informations.
I will test the elf calculations and will give the results.
S. Petit
Le 08/07/2014 10:40, t...@theochem.tuwien.ac.at a écrit :
Hi,
In the file $WIENROOT/SRC_lapw0/vxclm2.f you can find all
functionals that are available. In addition there are also
a
Dear Prof. Blaha,
Is there a Package for finding elastic constants of symmetries with WIEN2k?
Is there a Package for finding the Pressure of phase transition with WIEN2k?
Your's
Mahdi
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Dear all
Please help me, I am facing this problem
** Error in Parallel LAPW1
** LAPW1 STOPPED at Wed Jul 9 10:09:58 EDT 2014
** check ERROR FILES!
Error in LAPW1
Error in LAPW1___
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Did you read the information at the links:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10833.html
http://www.wien2k.at/reg_user/unsupported/(Elastic constants under
Physics)
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10641.html
On 7/9/2014 3:55
Respected Sir/Mam,
I am beginner, i want to know how to use the following option in x
optimization
VARY A, B, C 3D ORTHORHOMBIC
For first option of x optimization we write as for example
-3
-1
0
1
3
Whether above pattern is used in option 6?
Best Regards
In the option 6 you can put one of the mentioned numbers
27, 64,125 in which the parameters are varied by 3x3x3 (=27 different cases)
'a' is varied by -3 0 3, the same for 'b and 'c', then you have to fit a curve
to these results.
De:
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