MgO optimum mixing: Difference between revisions
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## Expt gap = 7.8 eV | ## Expt gap = 7.8 eV | ||
## fit gap wrt. 0<AEXX<1 | ## fit gap wrt. 0<AEXX<1 | ||
## | ## Compute the bandgap using different value of AEXX | ||
## in the range (0,1) and find the value which | ## in the range (0,1) and find the value which leads | ||
## the best agreement with the experimental gap | ## to the best agreement with the experimental gap. | ||
## hint: the gap grows lineraly with AEXX | ## hint: the gap grows lineraly with AEXX | ||
## Better preconverge with PBE first! | ## Better preconverge with PBE first! | ||
Revision as of 15:42, 8 June 2012
Description: find optimum HSE mixing parameter for MgO
- INCAR
############################################## ## Optimum HSE mixing parameter (AEXX) for MgO ## Expt gap = 7.8 eV ## fit gap wrt. 0<AEXX<1 ## Compute the bandgap using different value of AEXX ## in the range (0,1) and find the value which leads ## to the best agreement with the experimental gap. ## hint: the gap grows lineraly with AEXX ## Better preconverge with PBE first! ############################################## ## Selects the HSE06 hybrid function #LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX=0.25 #ALGO = D ; TIME = 0.4 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE
- KPOINTS
k-points 0 Gamma 4 4 4 0 0 0
- POSCAR
MgO -18.79350000000000000000 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 1 cart 0.00 0.00 0.00 0.50 0.0 0.0
- script to extract G-eigenvalues and calculate the bandgap
grep " 4 " OUTCAR | head -8 | \
awk 'BEGIN{i=1}{a[i]=$2 ; i=2} END{for (j=1;j<i;j++) print j,a[j]}' > vband.dat
grep " 5 " OUTCAR | head -8 | \
awk 'BEGIN{i=1}{a[i]=$2 ; i=2} END{for (j=1;j<i;j++) print j,a[j]}' > cband.dat
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