I have tried to make video in a way that ordinary people who are not familiar with Quantum Espresso can understand in common language, I am sorry if there is any error in this video, in this video I have given general information about "Convergence of Parameters ( Kinetic Energy Cut-off ecutwfc and K-point)"
How to install Quantum-Espresso? : • Lab 1: Installation of Latest Quantum Espr...
How to create input file? : (1) • Lab 3.1 : Write input SCF file for Quantum... OR
(2) • Lab 3.2 : Generate input SCF file for Quan...
How to download pseudo-potential? : • Lab 2: Downloading CIF and Pseudopotential...
Input File : graphite.in
&CONTROL
calculation = 'scf'
pseudo_dir = '.'
disk_io = 'none'
/
&SYSTEM
ibrav = 4
A=2.467
C=7.803
nat=4
ntyp=1
ecutwfc = 10
/
&ELECTRONS
/
ATOMIC_SPECIES
C 12.011 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C 0 0 0.25
C 0 0 0.75
C 0.3333 0.6667 0.25
C 0.6667 0.3333 0.75
K_POINTS {automatic}
2 2 2 0 0 0
Download pseudopotentail :
www.quantum-espresso.org/upf_files/C.pz-vbc.UPF
コメント