ISTART = 1 does not restart from WAVECAR
Posted: Sat Feb 18, 2006 1:03 am
vasp.4.6.27
When I set ISTART = 1 and provide a WAVECAR file, the program sets ISTART to 0 (printed in the OUTCAR file) and reinitializes the calculation anyway. The manual says that vasp 4.4 does not support this option for parallel versions, but that version 4.5 does not have this problem. Here is my INCAR file
Electronic minimization
PREC = NORMAL
GGA = 91 #Change ot "91" to run Perdew-Wang 91
VOSKOWN = 1
LREAL = .TRUE. #Use FALSE for small systems
IALGO = 48
ENCUT = 396
EDIFF = 1e-4 #Criteria for SCF convergence
ISYM = 0 #0=no symmetry, 1=symmetry on
ISPIN = 1 #1=closed shell systems, 2=spin polarized
NELM = 400
ISTART = 1
Ionic relaxation
ISIF = 0 #2=optimize ion positions, 3=optimize ions, shell shape and size
EDIFFG = -0.05 #Positive converges on energy, Negative converges on forces
NSW = 0
IBRION = 2 #1=Quasi Newton, 2=Conjugate Gradient, 0=MD, 5=Vibration
POTIM = 0.5 #Ionic step size scaling, reduce value if geom steps too big
DOS related values
ISMEAR = 2 #Smearing set for metals, change for others or molecules
SIGMA = 0.2 #Smaller values --> more accurate energies, harder to converge
Parallelization
NSIM = 4 #Use always on hydra, birch, aspen
NPAR = 2 #Set equal to number of nodes
LPLANE = .TRUE. #Use always on hydra, birch, aspen
LSCALU = .FALSE. #Use always on hydra, birch, aspen
When I set ISTART = 1 and provide a WAVECAR file, the program sets ISTART to 0 (printed in the OUTCAR file) and reinitializes the calculation anyway. The manual says that vasp 4.4 does not support this option for parallel versions, but that version 4.5 does not have this problem. Here is my INCAR file
Electronic minimization
PREC = NORMAL
GGA = 91 #Change ot "91" to run Perdew-Wang 91
VOSKOWN = 1
LREAL = .TRUE. #Use FALSE for small systems
IALGO = 48
ENCUT = 396
EDIFF = 1e-4 #Criteria for SCF convergence
ISYM = 0 #0=no symmetry, 1=symmetry on
ISPIN = 1 #1=closed shell systems, 2=spin polarized
NELM = 400
ISTART = 1
Ionic relaxation
ISIF = 0 #2=optimize ion positions, 3=optimize ions, shell shape and size
EDIFFG = -0.05 #Positive converges on energy, Negative converges on forces
NSW = 0
IBRION = 2 #1=Quasi Newton, 2=Conjugate Gradient, 0=MD, 5=Vibration
POTIM = 0.5 #Ionic step size scaling, reduce value if geom steps too big
DOS related values
ISMEAR = 2 #Smearing set for metals, change for others or molecules
SIGMA = 0.2 #Smaller values --> more accurate energies, harder to converge
Parallelization
NSIM = 4 #Use always on hydra, birch, aspen
NPAR = 2 #Set equal to number of nodes
LPLANE = .TRUE. #Use always on hydra, birch, aspen
LSCALU = .FALSE. #Use always on hydra, birch, aspen