STM images
Posted: Tue Sep 25, 2007 3:52 pm
Hi,
I am trying to produce a simulated STM image from a converged spin polarized charge density. I know that p4vasp has this kind of feature but needs the PARCHG file. Probably it is not the best way to have STM images but is still the only on I know...(any suggestions for a newcomer in this field?)
I have tried to produce it using a preconverged WAVECAR and
ALGO = Fast
NELMIN = 8
EDIFF = 1E-6
ENCUT = 500
PREC = Accurate
LREAL = Auto
ISMEAR = -5
SIGMA = 0.2
ISPIN = 2
LPARD = .TRUE.
LSEPB = .FALSE.
LSEPK = .FALSE.
NSW = 0
LWAVE = .TRUE.
LCHARG = .TRUE.
NEDOS = 301
EMIN = -25
EMAX = 10
RWIGS = 0.77 0.37
LELF = .TRUE.
LORBIT = 5
but I haven't PARCHG at the end. Have I done something wrong ? I have not found anything about in the guide....
Do you know what kind of method p4vasp uses for this? Maybe Bardeen method?
Thanks in advance.
I am trying to produce a simulated STM image from a converged spin polarized charge density. I know that p4vasp has this kind of feature but needs the PARCHG file. Probably it is not the best way to have STM images but is still the only on I know...(any suggestions for a newcomer in this field?)
I have tried to produce it using a preconverged WAVECAR and
ALGO = Fast
NELMIN = 8
EDIFF = 1E-6
ENCUT = 500
PREC = Accurate
LREAL = Auto
ISMEAR = -5
SIGMA = 0.2
ISPIN = 2
LPARD = .TRUE.
LSEPB = .FALSE.
LSEPK = .FALSE.
NSW = 0
LWAVE = .TRUE.
LCHARG = .TRUE.
NEDOS = 301
EMIN = -25
EMAX = 10
RWIGS = 0.77 0.37
LELF = .TRUE.
LORBIT = 5
but I haven't PARCHG at the end. Have I done something wrong ? I have not found anything about in the guide....
Do you know what kind of method p4vasp uses for this? Maybe Bardeen method?
Thanks in advance.