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
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
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
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
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
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
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
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