Hi
collinear and non collinear wave functions are different, so it's not possible use collinear wfc to start a non collinear one.
You can though use the collinear density. You should use restart='from_scratch' and startingpot='file'.
The starting non collinear magnetisation in this case will be oriented along the z axis.
Greetings Pietro
Il 24 set 2020 1:40 AM, Ignacio Alliati <ialliat...@qub.ac.uk> ha scritto:
Hi All,
I’d like to know if a noncollinear calculation can be started from a collinear wfc.
I always get “Error in routine read_wfc (29): cannot open restart file run/run.save/wfc1 for reading”.
I tried a few things like
- nosym=.true. and noinv=.true. in the collinear calculation, to make sure I have the same k-points as in the noncollinear.
- Also, I tried NOT using LDA+U as I see that collinear runs need lda_plus_u_kind=0 while noncollinear ones need lda_plus_u_kind=1.
So I thought I’d ask, maybe it’s just not implemented?
Thanks in advance,
Ignacio Martin Alliati
PhD candidate, Maths and Physics, Queen’s University Belfast.
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