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ZnO Quantum Espresso Input File

The document contains input parameters for a quantum espresso calculation to simulate the ZnO material. It specifies a scf calculation with 4 atoms in the unit cell, pseudopotentials for Zn and O, atom positions, and k-point mesh.

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Anugrah Azhar
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537 views1 page

ZnO Quantum Espresso Input File

The document contains input parameters for a quantum espresso calculation to simulate the ZnO material. It specifies a scf calculation with 4 atoms in the unit cell, pseudopotentials for Zn and O, atom positions, and k-point mesh.

Uploaded by

Anugrah Azhar
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as TXT, PDF, TXT or read online on Scribd
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&CONTROL

calculation = 'scf'
restart_mode = 'from_scratch'
outdir = '/home/azhar/A_Racah_Project/ZnO/out'
wf_collect = .true.
pseudo_dir = '/home/azhar/pslibrary-master/pslibrary-
master/pbe/PSEUDOPOTENTIALS'
prefix = 'ZnO'
/

&SYSTEM
ibrav = 4
A = 3.289
B = 3.289
C = 5.307
cosAB = 0
cosAC = 0
cosBC = -0.5d0
nat = 4
ntyp = 4
nosym = .true.
noinv = .true.
ecutwfc = 80.0
ecutrho = 400.d0
occupations = 'smearing'
smearing = 'gauss'
degauss = 0.02
/

&ELECTRONS
mixing_beta = 0.5
conv_thr = 1.0d-6
/

ATOMIC_SPECIES
Zn1 65.38 Zn.pbe-spn-rrkjus_psl.1.0.0.UPF
Zn2 65.38 Zn.pbe-spn-rrkjus_psl.1.0.0.UPF
O1 16.000 O.pbe-n-rrkjus_psl.1.0.0.UPF
O2 16.000 O.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal
Zn1 0.333333 0.666667 0.000548
Zn2 0.666667 0.333333 0.500548
O1 0.333333 0.666667 0.379762
O2 0.666667 0.333333 0.879762

K_POINTS automatic
6 6 6 0 0 0

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