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Installing Quantum ESPRESSO on Windows in Parallel [TUTORIAL]

38.6K views
Apr 24, 2019
11:05

In this video I show you guys how to run Quantum ESPRESSO (QE) on Windows specifically, Windows 10 and Intel i7 in parallel configuration. Relevant links used in video: 1. QE Home Page: https://www.quantum-espresso.org/ 2. QE Download Page: https://www.quantum-espresso.org/download 3. Windows Binary of QE from AdvanceSoftware.Corp: https://github.com/advancesoftcorp/espresso/releases 4. Sample SCF Input file used in the tutorial (Save it as scf.in): &CONTROL calculation = "scf" max_seconds = 8.64000e+04 !In the next line provide the address to your own Pseudopotential file pseudo_dir = "C:/Users/manas/.burai/.pseudopot" tprnfor = .TRUE. tstress = .TRUE. / &SYSTEM a = 2.7800e+00 degauss = 1.00000e-02 ecutrho = 4.00000e+02 ecutwfc = 4.00000e+01 ibrav = 1 nat = 2 nspin = 2 ntyp = 1 occupations = "smearing" smearing = "gaussian" starting_magnetization(1) = 2.00000e-01 / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 4.00000e-01 startingpot = "atomic" startingwfc = "atomic+random" / K_POINTS {automatic} 6 6 6 0 0 0 ATOMIC_SPECIES Fe 55.84500 Fe.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS {crystal} Fe 0.000000 0.000000 0.000000 Fe 0.499999 0.499999 0.499999 Thanks for watching! I'm Manas Sharma a Physics student working in the field of Computational Condensed Matter Physics.

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Installing Quantum ESPRESSO on Windows in Parallel [TUTORIAL] | NatokHD