Lab 5 relax and vc-relax (optimization of atomic positions and cell parameters) in Quantum Espresso. скачать в хорошем качестве

Lab 5 relax and vc-relax (optimization of atomic positions and cell parameters) in 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 "Lab 5 relax and vc-relax (optimization of atomic positions and cell parameters) in 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_... relax.in ====== &CONTROL calculation = 'relax' forc_conv_thr = 0.001 pseudo_dir = '.' disk_io = 'none' / &SYSTEM a = 2.46729e+00 c = 7.80307e+00 degauss = 1.00000e-02 ecutrho = 4.50000e+02 ecutwfc = 5.00000e+01 ibrav = 4 nat = 4 ntyp = 1 occupations = "smearing" smearing = "gaussian" / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 7.00000e-01 startingpot = "atomic" startingwfc = "atomic+random" / &IONS ion_dynamics = "bfgs" / 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 0.000000 0.000000 0.250000 C 0.000000 0.000000 0.750000 C 0.333333 0.666667 0.250000 C 0.666667 0.333333 0.750000 vcrelax.in ========= &CONTROL calculation = 'vc-relax' forc_conv_thr = 0.001 pseudo_dir = '.' disk_io = 'none' / &SYSTEM a = 2.46729e+00 c = 7.80307e+00 degauss = 1.00000e-02 ecutrho = 4.50000e+02 ecutwfc = 5.00000e+01 ibrav = 4 nat = 4 ntyp = 1 occupations = "smearing" smearing = "gaussian" / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 7.00000e-01 startingpot = "atomic" startingwfc = "atomic+random" / &IONS ion_dynamics = "bfgs" / &CELL cell_dofree = "all" cell_dynamics = "bfgs" press = 0.0 press_conv_thr = 0.5 / 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 0.000000 0.000000 0.250000 C 0.000000 0.000000 0.750000 C 0.333333 0.666667 0.250000 C 0.666667 0.333333 0.750000 Final 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