MgO optimum mixing

Description: find optimum HSE mixing parameter for MgO

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• INCAR

##############################################
## Optimum HSE mixing parameter (AEXX) for MgO
## Expt gap = 7.8 eV
## fit gap wrt. AEXX 
## 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

Download

5.2_MgO_mixing.tgz

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