[QE-users] not orthogonal operation in dos.x run only

[Lucas Dória]

Dear all,

I ran into this problem while doing a dos.x calculation (nscf and scf calculations finished succesfully):

'from checkallsym : error # 2
not orthogonal operation'

The structure is a WS2 bilayer. (WS2 is a layered material, we optimized bulk structure and then added vaccum in z-direction to get bilayer structure.)

When i looked up for possible reasons and solutions, I found this problem only occuring in vc-relax calculations. Our group did in fact optimized the hexagonal structure, but vc-relax calculations finished succesfully.

I add that we already studied electronic properties of another very similar hexagonal structure, of the same point group, namely MoS2, and we didn't get symmetry issues. (using v5.4 at the time)

So, I don't know why this problem of 'not orthogonal operation' is happening to WS2, and just in dos.x calculation, if it's a crash due to symmetry breaking. We think that the only major differences between WS2 and MoS2 are that W is heavier than Mo, and the PP used. But we are using an optimized ecutwfc.

Thanks in advance. QE-version used: 6.5.

Lucas.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201003/1e2b2fc2/attachment.html>