Whatever compiler you are using ???
Anyway, use the fftw2 version of the fftw library and I think you don't
need this module. (-DFFTW2 and the corresponding fftw2 version of
the library.)
On 04/26/2013 01:56 AM, tas...@affinity-science.com wrote:
Hello,
I found that version 12.1 require
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 di
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:
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.
I
Hello,
I found that version 12.1 requires ISO_C_BINDING module.
this is a Fortran 2003 extension and some f90/f95 compilers don't support it.
For the users who use that compilers, should they choose version 11.1?
if anyone know the workaround, please advise.
With best regards,
Tomo
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)
4.
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
Dear All,
Please, help guide me on how to use Opendx to plot Fermi
surface in Wien2k. I realized it is a powerful tool for this but have
many difficulties in using it. First, how do I convert the Wien2k Fermi
surface output to the form readable by Opendx?
If anyone already have a script and is
Thanks for the response Dr. Blaha. Could you please refer any paper/book where
implementation/physics for Fluorescence using DFT is discussed?
From: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha
Did your attachment get lost?
On Thu, Apr 25, 2013 at 9:24 AM, saurabh samant wrote:
> Dear Prof. Blaha & wien2k users,
> While doing calculations for spinel ZnAl2O4 which I m sending below I got
> a ROTDEF error in mixer.error
>
--
Professor Laurence Marks
Department of Materials Science an
Dear Prof. Blaha & wien2k users,
While doing calculations for spinel ZnAl2O4 which I m sending below I got a
ROTDEF error in mixer.error
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Dear Peter Blaha & Wien 2k users,
I am reframing the problem in a fresh email.
Thanks all for your valuable suggestions.
Saurabh Samanta
Ph.d. student
NIT raipur
India
On Thu, Apr 25, 2013 at 3:42 PM, saurabh samant wrote:
> On 4/25/13, Lyudmila Dobysheva wrote:
> > 25.04.2013 10:45, saurabh s
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 >
On 4/25/13, Lyudmila Dobysheva wrote:
> 25.04.2013 10:45, saurabh samant wrote:
>> On 4/25/13, Peter Blaha 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
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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25.04.2013 10:45, saurabh samant wrote:
On 4/25/13, Peter Blaha 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.
But th
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