Re: [Wien] error in symmetry step (not seen by sgroup)

Indeed, there is a small distortion, which lowers the symmetry. a change in the tol value fixed the problem. Thanks for the quick response! best Bartek Wiendlocha Dnia 15 maja 2018 19:44 Peter Blaha pbl...@theochem.tuwien.ac.at napisał(a): Of course the error occurs always, also when

Re: [Wien] error in symmetry step (not seen by sgroup)

Of course the error occurs always, also when running x symmetry. In init_lapw in batch mode, the error is catched automatically and init stops, while in the step-by-step initialization you are supposed to examine case.outputs by yourself and find the problem on your own. Just check the

Re: [Wien] error in symmetry step (not seen by sgroup)

Actually I found it when doing it step by step, although the error was only in the output. Peter is the expert on this On Tue, May 15, 2018 at 11:32 AM, Fecher, Gerhard wrote: > Strange, just as a diagnostic > it seems the error appears only when running batch

Re: [Wien] error in symmetry step (not seen by sgroup)

Strange, just as a diagnostic it seems the error appears only when running batch initialisation I do not see it when using step by step initialisation in w2web or running x symmetry directly from the command line also strange, when converting the structure to P1 then sgroup finds space group 146

[Wien] error in symmetry step (not seen by sgroup)

Dear Wien2k Users Developers, I have a strange problem with the symmetry step (during the initialization procedure), seems not to be reported to the mailing list before. My original system was rather a big one, so I created a smaller struct file to track the error (attached). Struct file

Re: [Wien] (no subject)

That is due to overlapping spheres. You need to use smaller spheres (in setrmt) when initializing, as explained in the user guide. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi

Re: [Wien] Dense mesh calculation

You can avoid the vector file by an option in case.in1. See UG On 05/15/2018 09:58 AM, Lukasz Plucinski wrote: Dear All, Could you let me know how to avoid saving huge vector files during dense mesh calculations? I am trying to do this for spin-polarized+SOC calculations. Perhaps someone

[Wien] Dense mesh calculation

Dear All, Could you let me know how to avoid saving huge vector files during dense mesh calculations? I am trying to do this for spin-polarized+SOC calculations. Perhaps someone could share a script that would only save eigenvalues? Best, Lukasz

Re: [Wien] Some questions about output files

Probably the note of Prof. Stefaan Cottenier (see chapter 7) @  http://susi.theochem.tuwien.ac.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf will help you for your first question.  Regards. Lawal On Tuesday, May 15, 2018, 10:38:14 AM GMT+8, Gavin Abo wrote: