Obscure symmetry problems almost invariably come from the usage of "free"
Bravais lattice (ibrav=0) and almost-symmetric-but-not-enough lattice
vectors, or by almost-symmetric-but-not-enough atomic positions
Paolo
On Sat, Oct 3, 2020 at 6:36 PM Lucas Dória
wrote:
> Dear all,
>
> I ran into
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
Thank you Dear Timrov for your reply
I am using QE 6.4, 96 cores with 2 nods. This is my scf and ph input:
calculation='scf',
verbosity = 'low',
restart_mode = 'from_scratch',
prefix = 'structure',
tstress = .true.,
tprnfor = .true.,
forc_conv_thr = 1.0D-4,
pseudo_dir ='./',
