Starting NonCollinear NEB calculations
Posted: 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
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