Re: [Wien] Regarding band structure

Dear Sikander, maybe this experience of mine can be helpful. I also once had similar problems calculating the bandstructure of a big system (the size WAS the problem since the code worked well for average size systems). It turned out to be a compiler issue: the problem was gone when GotoBlas

[Wien] X-FORCE for atom 1 is not zero as required by symmetry

immediately since these are nominally zero. Please, advise me on how to do optimization for atom 1 in this case. Thanks, Kateryna Foyevtsova ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry

, advise me on how to do optimization for atom 1 in this case. Thanks, Kateryna Foyevtsova ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail

Re: [Wien] X-FORCE for atom 1 is not zero as required by symmetry

Dear Peter, with your recipe the problem is indeed fixed. It turns out after all that my in2 was wrong as a result of producing and running a series of struct files with varying degree of BiO6-octahedra tilting. I performed initialization for a structure with no tilting and then ran scf for a

[Wien] Is there a way to calculate jdos without prior generation of matrix elements with optic?

, Kateryna Foyevtsova ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] 100+ atomic numbers

Dear wien2k community, is it possible to do a calculation for an element with the atomic number greater than 100? I am getting an error when the struct file is read. Thank you, Kateryna Foyevtsova ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] case.vtotal

Dear wien2k community, I've noticed that the total potential in case.vtotal has small discontinuities at the muffin tin spheres' boundaries. Why is this happening and can this be fixed? Thank you, Kateryna Foyevtsova ___ Wien mailing list Wien

[Wien] "ERROR in reading files, restarted"

Dear wien2k community, I am getting an ":WARN : ERROR in reading files, restarted" in case.scf and case.scfm, while the scf cycle itself is not interrupted and all .error files are empty. The convergence, however, is extremely slow. I've noticed that this happens when I have La atoms in

Re: [Wien] spin-polarized calculations

Thanks, it's working now! case.scfm and other files do look like spin-polarized. But is it normal that there is a small jump in energy: :ENE : ** TOTAL ENERGY IN Ry = -386334.44392673 :ENE : ** TOTAL ENERGY IN Ry = -386334.44396356 :ENE : ** TOTAL ENERGY IN

[Wien] spin-polarized calculations

Dear wien2k community, is there a way to use files from a converged non-magnetic calculation in a new spin-polarized calculation (but with no spin-polarization, of course)? I tried the following: 1) run_lapw 2) cp case.vector case.vectorup(dn) cp case.energy case.energyup(dn) cp

Re: [Wien] "ERROR in reading files, restarted"

Albert Szent-Gyorgi www.numis.northwestern.edu [1] On Wed, Jan 2, 2019, 15:46 foyevtsova Dear wien2k community, I am getting an ":WARN : ERROR in reading files, restarted" in case.scf and case.scfm, while the scf cycle itself is not interrupted and all .error files are empty. The convergen

[Wien] initso and case.indmc/case.inorb

a lot! Best regards, Kateryna Foyevtsova

[Wien] v12: SRC_lapwso: init.f fix

Dear Wien2k developers, v12 of Wien2k has a severe bug fix for LDA+U calculations with complex vorb potential in SRC_lapwso: init.f. How severe was that bug and in which cases did it show up? What is meant by complex vorb potential? Best regards, Kateryna Foyevtsova P.S. For a monoclinic

[Wien] wien

Hi, according to the wien2k web page http://www.wien2k.at/reg_user/limitations/ calculation of forces with spin-orbit is not yet implemented. On 07/08/12 16:05, Alexey Korshunov wrote: Prof. Blaha and wien users. I am running wien version 11.1 on a intel core i7 machine with

[Wien] ERROR: negative position

Dear Gavin, I am also getting this message ERROR: negative position in rstruc. Please report for the structure I append below. Could you give a hint what is the problem and what should I fix to get rid of it? I am using version 12.1. Thanks! Kateryna Foyevtsova blebleble CXZ LATTICE

[Wien] ERROR: negative position

at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Kateryna Foyevtsova [foyevtsova at th.physik.uni-frankfurt.de] Gesendet: Freitag, 10. August 2012 10:33 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] ERROR: negative position Dear Gavin, I am also getting this message ERROR: negative

[Wien] Plotting the .rho file

My personal favourite way of plotting 3D electron isosurfaces is 1) to use the xcrysden interface to calculate the electron density with lapw5 2) to save the result as an xsf file in xcrysden 3) to open the xsf file by VESTA and produce a nice figure there (I find that VESTA offers more freedom

[Wien] LDA+U: around mean field

Dear Wien2k experts, should one use Ueff=U-J, J=0 also in the 'around mean field' DC correction scheme (option 0 in case.inorb)? Thanks! Kateryna Foyevtsova

[Wien] spin and orbital moments

cartesian coordinate system, they would be parallel to 0.577350, 0.816497, 0, but they are not. 2) Why for the first iteration MMI005 is not even roughly equal to SPI005 + ORB005? Thank you very much! Kateryna Foyevtsova P.S. When I perform relativistic calculations starting with a preconverged

[Wien] spin and orbital moments

://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-January/004399.html On 6/28/2012 9:18 AM, Kateryna Foyevtsova wrote: Dear Wien2k developers, I use wien2k version 11.1 to run spin-polarized GGA+U calculations with SO coupling for a molibdenum oxide. The symmetry of the system is the following blebleble

[Wien] spin and orbital moments

Dear Gavin, that's the point: sqrt(x**2 + y**2 + z**2) works! I indeed get 1.075 when I insert my x, y and z into this equation!

[Wien] possible bug in orb

as will have some non-zero orbital potential matrices, because for these atoms the code is going to use F(2) taken over from atom 2. Thank you, Kateryna -- Kateryna Foyevtsova Research Associate Stewart Blusson Quantum Matter Institute The University of British Columbia | Vancouver 261C - 2355 East

Re: [Wien] ELF

ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html <http://www.mail-archive.com/wien@zeus.theochem.

Re: [Wien] ELF

ething wrong. Thank you, Kateryna ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kateryna Foy

Re: [Wien] ELF

terstitial, while inside the atomic cores there is the expected difference between all-electron and pseudopotentials. Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova: Dear Prof. Blaha, I think I know what's going on with ELF. Wien2k gets it correctly, but Quantum Espresso has a bug w

Re: [Wien] ELF

aid before, you should compare other compounds, and also compare with literature ELF calculations. Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova: Dear Prof. Blaha, thank you for looking into this issue. I've tried the modified create_rho.f and calculated the ELF of NdNiO2 again using crea