On 4/25/13, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
During init_lapw the program symmetry should write a new structfile
case.struct_st which contains the symmetry operations.
init_lapw should copy this new struct file to case.struct and thus you
should have it.
When you do
25.04.2013 10:45, saurabh samant wrote:
On 4/25/13, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
During init_lapw the program symmetry should write a new structfile
case.struct_st which contains the symmetry operations.
init_lapw should copy this new struct file to case.struct and thus
Dear Prof. Peter Blaha sir,
Thank you sir for your suggestion. Now it is working fine.
Thanking you
regards,
G.Shwetha
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On 4/25/13, Lyudmila Dobysheva lyuk...@mail.ru wrote:
25.04.2013 10:45, saurabh samant wrote:
On 4/25/13, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
During init_lapw the program symmetry should write a new structfile
case.struct_st which contains the symmetry operations.
init_lapw
Dear wien2k experts,
I have reinstalled wien2k_12 version in ubuntu 11.0 with ifort compiler
(version 13.0) and mkl liberary . I have compiled all the programmes with
no error . In the last step of ./siteconfigure_lapw I have chosen the perl
path as /usr/bin/perl. After I did the userconfig_lapw
Once you set the perl path to something other than /usr/bin/perl
(seems to be q in this case), you cannot change it in siteconfig
because of line 229 in siteconfig_lapw:
sed -e s^/usr/bin/perl^$perlpath^ $ii $ii.tmp
The sed command says to replace /usr/bin/perl (not q) with the path
you
Dear users, I had used the mbj gga to find the electronic and optical
properties of CuGaSe2 as discussed inInternational Journal of Sustainable
Energy, 2013Vol. 32, No. 1, 18β26,
http://dx.doi.org/10.1080/14786451.2011.591493For CuGaSe2they have given 3
peaks in epsilon 21.9(2.0)
3.1 (3.2)
I am not sure if there is a simple answer. From a google search it looks
like there are available bindings for gfortran that one can download, and
there are ways (
http://stackoverflow.com/questions/11955378/check-that-iso-c-binding-is-available-at-compile-time)
to check if your compiler has it.
Dear Prof. Blaha and wien2k users,
I am doing a calculation with Wien2k_11.1 on BaIrO3 including
SOC.
The structure of BaIrO3(C2/m, changed to B2/m according to the UG
mailinglist) is in the attachment, and I have a few questions about band
and 2D Fermi Surface plotting:
Dear Mr. Verma,
There is no attachment in the mail.
In the mentioned paper, we have used the Scissor's correction for the
computation of optical properties to overcome the problem of low band gap
in DFT.
I think, you have not incorporated the Scissor's correction in optical
properties, so you
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