Alpha-AlF3
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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