Dear PWSCF users,
I have done geometry optimization for thin films of different systems.
Now I want to calculate the band structure of the compound. Can anybody
please give me a direction for the same. I am pasting a sample input file
for the geometry optimization for silver.
Sincere Thanks in advance,
MOHNISH PANDEY
&control
calculation = 'relax'
prefix='silver'
restart_mode='restart'
nstep=200,
outdir='/home/rajpala/Desktop/silver3hcp_7'
pseudo_dir="/home/rajpala/Desktop/silver3hcp_7"
/
&system
ibrav= 4, celldm(1) =9,celldm(3)=5.25099769,nat= 9, ntyp= 1,
ecutwfc =
30,ecutrho=240,occupations='smearing',degauss=0.015,smearing='gaussian'
/
&electrons
diagonalization='david'
mixing_mode = 'local-TF'
mixing_beta = 0.7
electron_maxstep=200
conv_thr = 1.0d-6
/
&IONS
ion_dynamics='bfgs'
trust_radius_min=1.D-4
/
&CELL
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Ag 107.8682 Ag.pbe-d-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Ag 0.0 0.0 0.0
Ag 0.33333333 0.66666666 0.0
Ag 0.66666666 0.33333333 0.0
Ag 0.33333333 1.0 0.088
Ag 0.66666666 0.66666666 0.088
Ag 0.0 0.33333333 0.088
Ag 0.0 0.0 0.176
Ag 0.33333333 0.66666666 0.176
Ag 0.66666666 0.33333333 0.176
K_POINTS (automatic)
7 7 1 1 1 1
--
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
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