Alpha-AlF3: Difference between revisions
(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> | ''<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 | GGA = PE | ||
ISTART = 1 | ISTART = 1 | ||
ICHARG = 0 | ICHARG = 0 | ||
INIWAV = 1 | INIWAV = 1 | ||
LREAL | LREAL = AUTO | ||
ISYM | ISYM = 2 | ||
ISPIN | ISPIN = 1 | ||
Ionic minimisation | Ionic minimisation | ||
NSW | NSW = 0 | ||
ISIF | ISIF = 2 | ||
IBRION = 2 | IBRION = 2 | ||
# EDIFFG = -2E-2 | # EDIFFG = -2E-2 | ||
POTIM | POTIM = 0.1 | ||
Electronic minimisation | Electronic minimisation | ||
IALGO = 38 | IALGO = 38 | ||
LWAVE | LWAVE = .TRUE. | ||
EMIN = -20.0 | |||
EMAX = 10.0 | |||
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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