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Difference between revisions of "Alpha-AlF3"

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(Created page with "''<u>Exercise :</u>'' Determine the <sup>17</sup>O C<sub>q</sub> value and the Si and O schieldings. *INCAR <pre> SYSTEM = Al F3 GGA = PE ISTART = 1 ICHARG = 0 IN...")
 
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''<u>Exercise :</u>'' Determine the <sup>17</sup>O C<sub>q</sub> value and the Si and O schieldings.
+
''<u>Exercise :</u>'' Determine the <sup>27</sup>Al C<sub>q</sub> value and the Al and F schieldings.
  
 
*INCAR
 
*INCAR
 
<pre>
 
<pre>
SYSTEM = Al F3
+
  SYSTEM   = Al F3
  
   GGA   = PE
+
   GGA       = PE
   ISTART = 1
+
   ISTART     = 1
   ICHARG = 0
+
   ICHARG     = 0
   INIWAV = 1
+
   INIWAV     = 1
   LREAL =  AUTO
+
   LREAL     =  AUTO
   ISYM   = 2
+
   ISYM       = 2
   ISPIN = 1
+
   ISPIN     = 1
  
 
Ionic minimisation
 
Ionic minimisation
   NSW   = 0
+
   NSW       = 0
   ISIF   = 2
+
   ISIF       = 2
   IBRION = 2
+
   IBRION     = 2
#  EDIFFG = -2E-2
+
#  EDIFFG   = -2E-2
   POTIM = 0.1
+
   POTIM     = 0.1
  
 
Electronic minimisation
 
Electronic minimisation
   IALGO = 38
+
   IALGO     = 38
  
LWAVE = .TRUE.
+
LWAVE       = .TRUE.
  
EMIN =  -20.0
+
  EMIN         =  -20.0
EMAX =  10.0
+
  EMAX         =  10.0
NEDOS = 1601
+
  NEDOS       = 1601
  
 
EFG Calculation
 
EFG Calculation
LEFG = .TRUE.
+
  LEFG         = .TRUE.
QUAD_EFG = 146.6 0.0
+
  QUAD_EFG     = 146.6 0.0
  
 
Chemical Shift
 
Chemical Shift
PREC = Normal    # nice
+
  PREC         = Normal    # nice
ENCUT = 400.0      # typically higher cutoffs than usual are needed
+
  ENCUT       = 400.0      # typically higher cutoffs than usual are needed
ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small
+
  ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small
EDIFF = 1E-9      # you'd need much smaller EDIFFs.
+
  EDIFF       = 1E-9      # you'd need much smaller EDIFFs.
  
LCHIMAG = .TRUE.  # to switch on linear response for chemical shifts
+
  LCHIMAG     = .TRUE.  # to switch on linear response for chemical shifts
DQ = 0.001        # often the default is sufficient
+
  DQ           = 0.001        # often the default is sufficient
ICHIBARE = 1      # often the default is sufficient
+
  ICHIBARE     = 1      # often the default is sufficient
LNMR_SYM_RED = .TRUE. # be on the safe side
+
  LNMR_SYM_RED = .TRUE. # be on the safe side
NSLPLINE = .TRUE.  # only needed if LREAL is NOT set.
+
  NSLPLINE     = .TRUE.  # only needed if LREAL is NOT set.
LREAL = A          # helps for speed for large systems, not needed
+
  LREAL       = A          # helps for speed for large systems, not needed
NBANDS = 25      # to safe memory, ??? = NELECT/2
+
  NBANDS       = 25      # to safe memory, ??? = NELECT/2
 
</pre>
 
</pre>
  

Revision as of 15:28, 29 August 2016

Exercise : Determine the 27Al Cq value and the Al and F schieldings.

  • INCAR
  SYSTEM    = Al F3

  GGA        = PE
  ISTART     = 1
  ICHARG     = 0
  INIWAV      = 1
  LREAL     =  AUTO
  ISYM       = 2
  ISPIN      = 1

Ionic minimisation
  NSW       = 0
  ISIF        = 2
  IBRION      = 2
#  EDIFFG   = -2E-2
  POTIM      = 0.1

Electronic minimisation
  IALGO     = 38

LWAVE       = .TRUE.

  EMIN         =   -20.0
  EMAX         =   10.0
  NEDOS        = 1601

EFG Calculation
  LEFG         = .TRUE.
  QUAD_EFG     = 146.6 0.0

Chemical Shift
  PREC         = Normal    # nice
  ENCUT        = 400.0      # typically higher cutoffs than usual are needed
  ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small
  EDIFF        = 1E-9      # you'd need much smaller EDIFFs.

  LCHIMAG      = .TRUE.   # to switch on linear response for chemical shifts
  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       = 25       # to safe memory, ??? = NELECT/2
  • KPOINTS
automatic mesh
0
Auto
20
  • POSCAR
Al1 F3
1.0
        4.9305000305         0.0000000000         0.0000000000
        2.4652500153         4.2699382798         0.0000000000
        2.4652650832         1.4233214594         4.1486879977
   Al    F
    2    6
Direct
     0.000000000         0.500000000         0.000000000
     0.500000000         0.000000000         0.500000000
     0.177499995         0.250000000         0.750000000
     0.822499990         0.750000000         0.250000000
     0.677500010         0.322499990         0.250000000
     0.322499990         0.677500010         0.750000000
     0.250000000         0.177499995         0.250000000
     0.750000000         0.822499990         0.750000000

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Ni111clean_400eV.tgz


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