starting NonCollinear NEB calculations
Posted: Wed Sep 14, 2011 8:05 pm
Hi ,
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 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!