Starting NonCollinear NEB calculations

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Neutrino · #1 Post by **Neutrino** » Thu Sep 15, 2011 1:39 am

Hi ,
I posted this question in the "physics questions" forum , but then realized that it is more appropriate to be posted here.

As the manual recommended, I started with non-spin calculations (ISPIN=1) to generate WAVECAR and CHGCAR for each image of my NEB calculations. Then I tried to restart the job and turnning on the non-collinear calculations. I set
ISTART=2 ; ICHARG = 1
LNONCOLLINEAR=.TRUE.
I also set NBANDS, NGX,NGY,NGZ,NGXF, NGYF,NGZF manually so that both calculations match each other. In spite of that the job stops with message:
ERROR: while reading WAVECAR, plane wave coefficients changed.
Any hints are appreciated!

As another question, does it hurt if I start the noncollinear calculations from scratch by setting:
ISTART=0 ; ICHARG = 2

#2 Post by **admin** » Fri Sep 16, 2011 4:50 pm

as in the non-collinear run all symmetry is reduced, it may well be that some of the PW coefficients have changed. In this case it would be much safer to start with ISTART=0 in order to avoid that coefficients are read from WAVECAR that do not match the basis functions generated for the non-collinear run

Neutrino · #3 Post by **Neutrino** » Fri Sep 16, 2011 6:21 pm

Thank you!