Lab 6: How to calculate Bulk Modulus? Energy - Volume fitting curve using Quantum Espresso.
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 " How to find Bulk Modulus? Energy - Volume fitting curves using Quantum Espresso" 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... Download pseudopotentail : https://www.quantum-espresso.org/upf_... Optimized SCF file: graphite.in &CONTROL calculation = 'scf' pseudo_dir = '.' disk_io = 'none' / &SYSTEM celldm(1) = 4.660800451 celldm(3) = 3.164154417 degauss = 1.00000e-02 ecutrho = 4.50000e+02 ecutwfc = 5.00000e+01 ibrav = 4 nat = 4 ntyp = 1 occupations = "smearing" smearing = "gaussian" / &ELECTRONS / K_POINTS {automatic} 6 6 2 0 0 0 ATOMIC_SPECIES C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) C -0.000000000 -0.000000000 0.250000000 C 0.000000000 -0.000000000 0.750000000 C 0.333333000 0.666667000 0.250000000 C 0.666667000 0.333333000 0.750000000
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