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

Probably the same change should be made there. One problem: It could be that for some weired structures this lower tol value leads to other problems On 05/17/2018 10:59 AM, Gavin Abo wrote: In WIEN2k 17.1, is tol=1.e-3 in SRC_symmetso/symmetso.f on line 110 okay or does the same change

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

In WIEN2k 17.1, is tol=1.e-3 in SRC_symmetso/symmetso.f on line 110 okay or does the same change need to be made too?  Thanks in advance. On 5/15/2018 11:43 AM, Peter Blaha wrote: Of course the error occurs always, also when running   x symmetry. In init_lapw in batch mode, the error is

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