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!
starting NonCollinear NEB calculations
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Neutrino
starting NonCollinear NEB calculations
Last edited by Neutrino on Wed Sep 14, 2011 8:05 pm, edited 1 time in total.
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Neutrino
starting NonCollinear NEB calculations
As another question, does it hurt if I start the noncollinear calculations from scratch by setting:
ISTART=0 ; ICHARG = 2
ISTART=0 ; ICHARG = 2
Last edited by Neutrino on Wed Sep 14, 2011 8:11 pm, edited 1 time in total.