Lab 8: Electronic Band Structure Calculation and Plot
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 "Electronic Band Structure Calculation and Plot" 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_... For ORIGIN LAB : https://www.originlab.com/ SCF File : Graphite.in ================= &CONTROL calculation = 'scf' prefix = 'graphite' pseudo_dir = '.' outdir = 'data' verbosity = 'high' / &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 nbnd=16 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 PW_BANDS File : pw_bands.in ========================= &CONTROL calculation = 'bands' prefix = 'graphite' pseudo_dir = '.' outdir = 'data' verbosity = 'high' / &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 nbnd=16 occupations = "smearing" smearing = "gaussian" / &ELECTRONS / ! G—M—K—G—A—L—H—A|L—M|H—K comment K_POINTS {crystal_b} 12 gG 20 M 20 K 20 gG 20 A 20 L 20 H 20 A 0 L 20 M 0 H 20 K 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 BANDS File : bands.in ================== &bands prefix = 'graphite', outdir = 'data', filband = 'bands.dat', /
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