[Wien] Electronic density for a given K point.

2013-02-21 Thread Jose Alfredo Camargo Martinez
Mart?nez DEPARTAMENTO DE F?SICA CINVESTAV - M?XICO D.F. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/39735344/attachment.htm

[Wien] Syntax error in array constructor (gfortran)

2013-02-21 Thread tas...@affinity-science.com
Hello, I encountered the follwoing errors when compiling in SRC_hf with GNU Fortran (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3. if there are any options of gfortran to avoid these errors, please advise. // gfortran -ffree-form -O2 -ffree-line-length-none -c calc_exhfvv_tmp_.F

[Wien] Electronic density for a given K point.

2013-02-21 Thread Fecher, Gerhard
Delta is a direction, not a point ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of

[Wien] Electronic density for a given K point.

2013-02-21 Thread Peter Blaha
You can for instance put the coordinates of the desired k-point put into case.klist (ix,iy,iz,i-denominator), then x lapw1 examine case.output1 and find the eigenvalue you want to plot: x lapw2 -all emin emax (where emin/emax should bracket the desired eigenvalue. If the k-point is already

[Wien] reg: supercell calculation

2013-02-21 Thread Swetarekha Ram
Dear users, I am doing the super-cell calculation for the first time. Is it possible to create the super-cell of having the same space group as the parent structure. Suppose, I have the crystal structure of tetragonal symmetry. When I am creating the super-cell of 2*1*1 or 2*2*1, it is

[Wien] reg: supercell calculation

2013-02-21 Thread Rocquefelte
The space group depends on the cell. If you change the cell, you will change the space group (except if the symmetry is very low). In your case, I imagine that you can keep the tetragonal symmetry if you create an adequate supercell (keeping the 4-fold axis symmetry), but the space group will

[Wien] Symmetso-error

2013-02-21 Thread prasenjit roy
in advance, Waiting for your reply. With Kind regards, Prasenjit Roy Radboud University Nijmegen -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/4d2a8554/attachment.htm

[Wien] Symmetso-error

2013-02-21 Thread Gavin Abo
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[Wien] cat: .ieds: No such file or directory during initso_lapw

2013-02-21 Thread Zhu, Jianxin
the file .ieds? Can I simply comment out the line 154 -- cat .ieds $file.inso ? Thanks, Jianxin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/d814ee7b/attachment.htm

[Wien] cat: .ieds: No such file or directory during initso_lapw

2013-02-21 Thread Gavin Abo
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[Wien] trying to install WIEN2k on Ubuntu 12.04 64-bit

2013-02-21 Thread Gavin Abo
. Regards, Long Zhang -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/ddae90b6/attachment.htm