WAVECAR: different cutoff or change in lattice found
Posted: Fri Oct 24, 2008 3:39 am
Hi,
I am trying to run a simulation of system containing Carbon and Calcium. The input file looks as
LREAL = Auto
ENCUT = 350 ! Energy cutoff
ISTART = 1
ICHARG = 1
EDIFF = 1E-6
EDIFFG = -.001 ! Break condition for ionic
NSW = 1000 ! number of Ionic steps
IBRION = 2 ! Conjugate gradient algorithm
POTIM = .2 ! scaling constant
ISIF = 3
ISYM = 2
SYMPREC = 1E-6
ISMEAR = 0 ! Gaussian Smearing
SIGMA = .03 ! Width of smearing
NPAR = 1
The cell size is ~4.29 x 4.29 x 8.44 and I do K point sampling of 12 x 12 x 6
once the converging criteria is obtained and I restart the run, I get this even time
WAVECAR: different cutoff or change in lattice found
I tried to increase the accuracy but doesn't help
this I have with this system only.
please help.
I am trying to run a simulation of system containing Carbon and Calcium. The input file looks as
LREAL = Auto
ENCUT = 350 ! Energy cutoff
ISTART = 1
ICHARG = 1
EDIFF = 1E-6
EDIFFG = -.001 ! Break condition for ionic
NSW = 1000 ! number of Ionic steps
IBRION = 2 ! Conjugate gradient algorithm
POTIM = .2 ! scaling constant
ISIF = 3
ISYM = 2
SYMPREC = 1E-6
ISMEAR = 0 ! Gaussian Smearing
SIGMA = .03 ! Width of smearing
NPAR = 1
The cell size is ~4.29 x 4.29 x 8.44 and I do K point sampling of 12 x 12 x 6
once the converging criteria is obtained and I restart the run, I get this even time
WAVECAR: different cutoff or change in lattice found
I tried to increase the accuracy but doesn't help
this I have with this system only.
please help.