Please find the attached Ni Quantum Espresso Input file.
&CONTROL
calculation = 'scf'
verbosity = 'high'
restart_mode = 'from_scratch'
tstress = .true.
tprnfor = .true.
outdir = './tmp/'
prefix = 'strain_Ni'
disk_io = 'low'
pseudo_dir = '/home/ashwani/PP/USPP'
/
&SYSTEM
ecutwfc = 60
ecutrho = 480
occupations = 'smearing'
degauss = 0.02
smearing = 'mp'
nspin = 1
ntyp = 1
nat = 32
ibrav = 0
/
&ELECTRONS
electron_maxstep = 150
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Ni 58.6934 Ni_pbe_v1.4.uspp.F.UPF
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
7.71883396020000 0.00000000000000 0.00000000000000
0.00000000000000 7.01712178200000 0.00000000000000
0.00000000000000 0.00000000000000 7.01712178200000
ATOMIC_POSITIONS crystal
Ni 0.0000000000 0.0000000000 0.0000000000
Ni 0.0000000000 0.2500000000 0.2500000000
Ni 0.2272727273 0.0000000000 0.2500000000
Ni 0.2272727273 0.2500000000 0.0000000000
Ni 0.0000000000 0.0000000000 0.5000000000
Ni 0.0000000000 0.2500000000 0.7500000000
Ni 0.2272727273 0.0000000000 0.7500000000
Ni 0.2272727273 0.2500000000 0.5000000000
Ni 0.0000000000 0.5000000000 0.0000000000
Ni 0.0000000000 0.7500000000 0.2500000000
Ni 0.2272727273 0.5000000000 0.2500000000
Ni 0.2272727273 0.7500000000 0.0000000000
Ni 0.0000000000 0.5000000000 0.5000000000
Ni 0.0000000000 0.7500000000 0.7500000000
Ni 0.2272727273 0.5000000000 0.7500000000
Ni 0.2272727273 0.7500000000 0.5000000000
Ni 0.4545454545 0.0000000000 0.0000000000
Ni 0.4545454545 0.2500000000 0.2500000000
Ni 0.6818181818 0.0000000000 0.2500000000
Ni 0.6818181818 0.2500000000 0.0000000000
Ni 0.4545454545 0.0000000000 0.5000000000
Ni 0.4545454545 0.2500000000 0.7500000000
Ni 0.6818181818 0.0000000000 0.7500000000
Ni 0.6818181818 0.2500000000 0.5000000000
Ni 0.4545454545 0.5000000000 0.0000000000
Ni 0.4545454545 0.7500000000 0.2500000000
Ni 0.6818181818 0.5000000000 0.2500000000
Ni 0.6818181818 0.7500000000 0.0000000000
Ni 0.4545454545 0.5000000000 0.5000000000
Ni 0.4545454545 0.7500000000 0.7500000000
Ni 0.6818181818 0.5000000000 0.7500000000
Ni 0.6818181818 0.7500000000 0.5000000000
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Physical Phenomena
- Luminescence
- Fluorescence