Restarting with constant basis set
Posted: Tue Feb 08, 2011 5:34 pm
I am running some calculations with external optimiser I wrote and I need to keep the basis set constant during the relaxation run. So what I'm trying to do right now is to perform one electronic run, to get the WAVECAR file, and then set ISTART=2 for subsequent electronic runs. When I do that, I will typically be able to do one step using the basis from WAVECAR file, calculate structural change, and then the following step will fail with:
Mind here, that I am using exactly same settings as in the run that produced WAVECAR file, and also the symmetry is off ISYM=0. Here's the INCAR file I've used for test runs on the diamond
Is there any specific detail about constant basis set that's not mentioned in the manual, because I cannot find anything that might be wrong.
Code: Select all
ERROR: while reading WAVECAR, plane wave coefficients changedCode: Select all
ENCUT = 360.000000
PREC = Normal
ALGO = Very_Fast
ISYM = 0
NSIM = 4
ISTART = 2
NPAR = 4
LCHARG = .FALSE.
LWAVE = .FALSE.