[Pw_forum] help electronic band structure of GaAsN

[Battal Gazi YALÇIN]

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 Yalçın
Sakarya Uni. 
Phys. Dep. 
Turkiye
___________________________________________________________________________________________

Bu e-posta, SAÜ CAWIS WebMail kullanılarak gönderilmiştir : http://www.mail.sakarya.edu.tr/
Sakarya Üniversitesi ile ilgili bilgi, haber ve duyurular için : http://www.sakarya.edu.tr/
___________________________________________________________________________________________