Re: [Wien] file format of case.int

The 2i5 is that in reference to line 4 seen on page 214 of the WIEN2k 21.1 usersguide [1] (which looks like it has not changed from that of WIEN2k 19.2 for that)? In x_lapw under case tetra, it looks like case.int is unit 5. In SRC_tetra/tetra.f, it looks like it is reading free form on line

[Wien] file format of case.int

Dear all, I had a problem (WIEN2k v19.2) with a DOS calculation: the DOS values were all zeros in the output files and the covered volume was 0%. The command I used was: x tetra -hf, as a command line (not with the web GUI). I saw in the mailing-list that it could be a problem of file format,

Re: [Wien] File for vacuum size

I believe it is the nonequivalent (0,0,0) atomic position that is creating the equivalent position at (0,0,1). You might also think about the (0,0,0) being (0,0,-0), such that +1 can be added to the -0 [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12202.html ]. In

Re: [Wien] File for vacuum size

Dear Gavin, Thank you so much for the explanation. The issue is resolved. Please why do you used z=1 for the atom 1 position, while in the attached file it is z=0? Thank you once again Best regards Lawal On Wednesday, May 2, 2018, 8:49:58 AM GMT+8, Gavin Abo

Re: [Wien] File for vacuum size

I could be wrong, but as far as I know, there is currently no output file or program in WIEN2k to recover the vacuum thickness created by "x supercell" or the structeditor. So, to get the vacuum thickness, you would have to look at the lattice parameters and atomic positions in case.struct,

[Wien] File for vacuum size

Dear Developers and Users, I need your help on this. It is known that, one can use x supercell or structeditor to create a surface or a cluster etc. Please, which file to look for information on the vacuum thickness of the case.struct? Thanks a lot for your time. Best regards Lawal

[Wien] file crash of optical properties

Hello to all wien2k community, I am using wien2k 11.1 and want to calculate optical properties of a non-spin polarized perovskite compound with no spin orbit coupling and no inversion symmetry. I am doing following steps: I run normal scf with 5000 k points and converge energy. After

Re: [Wien] file crash of optical properties

Please see http://www.wien2k.at/reg_user/mailing_list/ on how to post question If you don't get an answer, it is most likely because your question is: - trivial (could be found easily by searching the UG, the FAQs or the digest) - did not follow the *"Nettiquette"* defined below. A

[Wien] file case.klist_band

Does anyone know if it is possible in the case.klist_band file to include k vectors consisting of 3 digit numbers, not 1 or 2 (the physical k-point is divided of course by the overall number, for which 3 digits seems OK)? I am trying to plot an off-symmetry point feature and need to use a 3-digit

Re: [Wien] file case.klist_band

In the file inilpw.f (lapw1), case.klist* are read with 5100 FORMAT(A10,4I5,3F5.2,A3) for the old format and 5101 FORMAT(A10,4I10,3F5.2,A3) for the new format. So, it means at least 5 digits are allowed. On Mon, 19 May 2014, Parker, David S. wrote: Does anyone know if it is possible in the

[Wien] file

Dear all I have calculated  the charge Density for materiau ferromagnetic ;  the probleme is ; how to draw the graph of the charge density  because I not find the file rho1 dn and up ;I found just rho1  thanks ;help me ___ Wien mailing list

[Wien] file

Dear blaha and wien2k user I have done the spin-polarization calculation of charge density  which file I should be taken to draw the plot (up; dn ) for charge density  thanks ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at