Can VASP 5.2.12 run NMR?
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wxp1357
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Can VASP 5.2.12 run NMR?
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?
Last edited by wxp1357 on Tue Apr 23, 2013 4:08 am, edited 1 time in total.
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admin
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Can VASP 5.2.12 run NMR?
Last edited by admin on Tue Apr 23, 2013 10:32 am, edited 1 time in total.
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-bash:
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Can VASP 5.2.12 run NMR?
Last edited by -bash: on Wed Apr 24, 2013 5:12 pm, edited 1 time in total.
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wxp1357
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Can VASP 5.2.12 run NMR?
[quote="-bash:"]Some output I obtained:
http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.12616[/quote]
Hi,
which version of VASP?
http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.12616[/quote]
Hi,
which version of VASP?
Last edited by wxp1357 on Thu Apr 25, 2013 7:30 am, edited 1 time in total.
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-bash:
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Can VASP 5.2.12 run NMR?
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
Unfortunately when going to version 5.3.2 this here: http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?3.12327
Last edited by -bash: on Thu Apr 25, 2013 9:23 am, edited 1 time in total.
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wxp1357
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Can VASP 5.2.12 run NMR?
[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!!!
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!!!
Last edited by wxp1357 on Sat Apr 27, 2013 4:49 am, edited 1 time in total.
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-bash:
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Can VASP 5.2.12 run NMR?
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?
# 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/2PREC = 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?
Last edited by -bash: on Mon Apr 29, 2013 10:11 am, edited 1 time in total.
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wxp1357
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Can VASP 5.2.12 run NMR?
[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!!
# # # # # 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/2PREC = 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!!
Last edited by wxp1357 on Mon Apr 29, 2013 12:09 pm, edited 1 time in total.