Re: [Wien] 3R crystal structure WS2 SCF problem

Hi, I am not sure, but this kind of crash can occur when the basis set is too large and leads to linear dependency. What is the smallest RMT in your cell and what RMT*KMAX did you choose in case.in1? ? Comment: The position of atoms should not matter at all. In addition, you can not change

[Wien] 3R crystal structure WS2 SCF problem

Dear WIEN2k users, I am running WIEN2k version 19.1 with the 2017 version 4 intel fortran compiler. I am trying to run an SCF calculation of 3R WS2 unit cell. The .struct file was created with the crystallographic information found in the american mineralogist crystal structure database:

Re: [Wien] fold2Bolch - gfortran

Please take a look at this tutorial: https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-2:-Bismuth-in-GaAs Best regards Oleg On 3/31/2020 5:25 AM, Catalina Coll wrote: Thank you very much. I think that now it is well compiled. However I still have a problem, which seems to come from

Re: [Wien] 3R crystal structure WS2 SCF problem

Definitely you MUST NOT shift atomic positions around without knowing what you are doing. I'm pretty sure your struct file is wrong, but you did not show it. Am 01.04.2020 um 17:10 schrieb Luigi Maduro - TNW: 0.4190 0.4190 0.4190 -- Peter Blaha Inst.Materials Chemistry TU Vienna

Re: [Wien] 3R crystal structure WS2 SCF problem

I entered the structure parameters that you provided in StructGen (Reduce RMTs by 0), which gave the attached WS.struct.  Using WIEN2k 19.1 (compile with gfortran), a quick scf calculation converged such that I was unable to reproduce your error: username@computername:~/wiendata/WS$ ls