Lab 9: Calculate Band Gap Directly From SCF File Without DOS and Band Structure. скачать в хорошем качестве

Lab 9: Calculate Band Gap Directly From SCF File Without DOS and Band Structure.

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 "Calculate Band Gap Directly From SCF File Without DOS and Band Structure" 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_... https://www.quantum-espresso.org/upf_... Diamond SCF : diamond.in ====================== &CONTROL calculation = 'scf' pseudo_dir = '.' disk_io = 'none' / &SYSTEM a = 3.57371 degauss = 0.01 ecutrho = 400 ecutwfc = 40 ibrav = 2 nat = 2 ntyp = 1 nbnd = 6 ! 2 X 4 valence electrons = 8 valence electrons = 4 kohn sham states + 2 occupations = "fixed" smearing = "gaussian" / &ELECTRONS / ATOMIC_SPECIES C 12.0107 C.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal C 0.7500000000 0.7500000000 0.7500000000 C 0.5000000000 0.5000000000 0.5000000000 K_POINTS automatic 6 6 6 1 1 1 Si SCF : si.in ========== &CONTROL calculation = "scf" pseudo_dir = "." disk_io = 'none' / &SYSTEM a = 5.46873 degauss = 0.01 ecutrho = 400 ecutwfc = 40 ibrav = 1 nat = 8 ntyp = 1 nbnd = 18 ! 8 X 4 valence electrons = 32 valence electrons = 16 kohn sham states + 2 occupations = "fixed" smearing = "gaussian" / &ELECTRONS / K_POINTS {automatic} 4 4 4 1 1 1 ATOMIC_SPECIES Si 28.08550 Si.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} Si 0.000000 0.000000 0.000000 Si 0.750000 0.750000 0.250000 Si 0.000000 0.500000 0.500000 Si 0.750000 0.250000 0.750000 Si 0.500000 0.000000 0.500000 Si 0.250000 0.750000 0.750000 Si 0.500000 0.500000 0.000000 Si 0.250000 0.250000 0.250000