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I wrote the flags suggested by the manual in INCAR. VASP can identify the flags but no NMR resluts were printed at the end of the OUTCAR? Why? Are there some points need to attention?

Some output I obtained:

http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.12616

[quote="-bash:"]Some output I obtained:

http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.12616[/quote]
Hi,
which version of VASP?

I used version 5.2.12 and 5.3.2 Sep12

Unfortunately when going to version 5.3.2 this here: http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?3.12327

[quote="-bash:"]I used version 5.2.12 and 5.3.2 Sep12

Unfortunately when going to version 5.3.2 this here: http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?3.12327
[/quote]
I also used version 5.2.12 nov, but got no CS results. Did you use some special PAW, or something else? Can you show me your INCAR set? Thanks a million!!!

Here my INCAR:

# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = (Li Cl)4 (Fm-3m) ~ geOPT VASP


# # # # # CHEMICAL SHIFTS

LCHIMAG = .TRUE. # to switch on linear response for chemical shifts
ENCUT = 600.0 # typically higher cutoffs than usual are needed
EDIFF = 1E-10 # you'd need much smaller EDIFFs.
ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small
PREC = A # nice
DQ = 0.001 # often the default is sufficient
ICHIBARE = 1 # often the default is sufficient
LNMR_SYM_RED = .TRUE. # be on the safe side
NSLPLINE = .TRUE. # only needed if LREAL is NOT set.
LREAL = A # helps for speed for large systems, not needed
NBANDS = 16 # to safe memory, = NELECT/2


PREC = Accurate
IBRION = 2
NSW = 0
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 10
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
RWIGS = 1.23 0.99

In the OUTCAR, you should find something like:
Absolute Chemical Shift tensors

PPs, PAW are all standard... Are you sure that all NMR objects were properly included in you VASP compilation?

[quote author= (Li Cl)4 (Fm-3m) ~ geOPT VASP


# # # # # CHEMICAL SHIFTS

LCHIMAG = .TRUE. # to switch on linear response for chemical shifts
ENCUT = 600.0 # typically higher cutoffs than usual are needed
EDIFF = 1E-10 # you'd need much smaller EDIFFs.
ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small
PREC = A # nice
DQ = 0.001 # often the default is sufficient
ICHIBARE = 1 # often the default is sufficient
LNMR_SYM_RED = .TRUE. # be on the safe side
NSLPLINE = .TRUE. # only needed if LREAL is NOT set.
LREAL = A # helps for speed for large systems, not needed
NBANDS = 16 # to safe memory, = NELECT/2


PREC = Accurate
IBRION = 2
NSW = 0
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 10
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
RWIGS = 1.23 0.99

In the OUTCAR, you should find something like:
Absolute Chemical Shift tensors

PPs, PAW are all standard... Are you sure that all NMR objects were properly included in you VASP compilation?

[/quote]


Our server administrator said that code is fine. I found that you used SCF settings such as NSW=0 to calculate the NMR? I used the normal geometry relax settings in my INCAR! Maybe here is the problem? I also found that you used ISIF=3? Why?

Here is my INCAR for O2:
general:
System =O2
ISTART=0
ISPIN=1
ENCUT = 600 eV
PREC=A
ISIF=2
IBRION=1
NFREE=10
POTIM=0.5
#IALGO = 48
ALGO=Fast
EDIFF=1E-8
EDIFFG=-0.05
ISMEAR = 0; SIGMA = 0.05 #-5 for accurate total energy
NSW =400
LREAL=A
AMIX = 0.4
BMIX = 0.2
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
LMAXMIX=6

#NMR parametres#
LCHIMAG=.TRUE.
DQ=0.001
ICHIBARE=1
LNMR_SYM_RED=.TRUE.
NLSPLINE=.TRUE.

NELMDL =-5
LWAVE =.TRUE.
VOSKOWN =0 # 0 for PBE 1 for PW91
NELM=200
NSIM=4
LCHARG = .TRUE.
ISYM = 2


PS: I should say that you are so kind a person. You helps me a lot! Thank you!!