Hello all, I have tried to calculate band structure of GaAsN, but my
calculation is always giving the same energy values at Gamma and X point, my
program is as follow, I change lots of expression in program, but the results
are always same, energy values of Gamma and X same.
#!/bin/tcsh
set DIR =
"$HOME/espresso-4.2.1/WORK/Paper_2010/ZB_GaAsN/GaAs_25_N_75/ELECTRONIC/"
cd $DIR
cat > scf.in << EOF
GaAsN
GaAsN
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='GaAsN',
pseudo_dir ='$HOME/espresso-4.2.1/pseudo/',
outdir='$HOME/bgyx/GaAsN_el25/'
/
&system
ibrav= 1, celldm(1)= 9.030,
nat=8, ntyp=3,
ecutwfc =40.00,
/
&electrons
conv_thr = 1.0d-12,
mixing_beta = 0.700,
/
ATOMIC_SPECIES
Ga 69.723 Ga.pz-bhs.UPF
As 74.922 As.pz-bhs.UPF
N 14.007 N.pz-van_ak.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
Ga 0.50 0.50 0.00
N 0.75 0.75 0.25
Ga 0.50 0.00 0.50
N 0.75 0.25 0.75
Ga 0.00 0.50 0.50
N 0.25 0.75 0.75
K_POINTS {automatic}
12 12 12 0 0 0
EOF
$HOME/espresso-4.2.1/bin/./pw.x<scf.in>
$HOME/espresso-4.2.1/WORK/Paper_2010/ZB_GaAsN/GaAs_25_N_75/ELECTRONIC/P.out
cat > nscf.in << EOF
GaAsN
GaAsN
&control
calculation='nscf'
restart_mode='from_scratch',
prefix='GaAsN',
pseudo_dir ='$HOME/espresso-4.2.1/pseudo/',
outdir='$HOME/bgyx/GaAsN_el25/'
/
&system
ibrav= 1, celldm(1)= 9.030,
nat=8, ntyp=3,
ecutwfc =40.0, nbnd=20,
/
&electrons
conv_thr = 1.0d-12,
mixing_beta = 0.700,
/
ATOMIC_SPECIES
Ga 69.723 Ga.pz-bhs.UPF
As 74.922 As.pz-bhs.UPF
N 14.007 N.pz-van_ak.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
Ga 0.50 0.50 0.00
N 0.75 0.75 0.25
Ga 0.50 0.00 0.50
N 0.75 0.25 0.75
Ga 0.00 0.50 0.50
N 0.25 0.75 0.75
K_POINTS
101
0.000000 0.000000 0.000000 8.000000
0.025000 0.025000 0.000000 8.000000
0.050000 0.050000 0.000000 8.000000
......................................................
......................................................
......................................................
......................................................
0.475000 0.475000 0.475000 8.000000
0.500000 0.500000 0.500000 8.000000
EOF
$HOME/espresso-4.2.1/bin/./pw.x <nscf.in >
$HOME/espresso-4.2.1/WORK/Paper_2010/ZB_GaAsN/GaAs_25_N_75/ELECTRONIC/ELEC.out
I will wait your help.
Thanks
Best regards,
Res. As. Battal Gazi Yal??n
Sakarya Uni.
Phys. Dep.
Turkiye
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