mirror of https://gitlab.com/QEF/q-e.git
57 lines
1010 B
Bash
Executable File
57 lines
1010 B
Bash
Executable File
#!/bin/bash
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export kp=32
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export cut=50
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export NAME=GaAs
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# Compute the band structure in a large grid
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# It is also possible to use a small enough grid for
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# scf, and a large grid for nscf.
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cat > GaAs.scf.in << EOF
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&control
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calculation = 'scf'
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restart_mode = 'from_scratch'
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prefix = '$NAME'
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pseudo_dir = '.'
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outdir = '.'
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verbosity = 'high'
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etot_conv_thr = 1.d-5
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forc_conv_thr = 1.d-4
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/
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&system
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ibrav = 2,
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celldm(1) = 10.6867,
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nat = 2,
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ntyp = 2,
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ecutwfc = $cut,
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ecutrho = $[12*$cut],
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nspin = 1
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nbnd = 16
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la2F = .true.
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/
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&electrons
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mixing_beta = 0.3
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conv_thr = 1.0d-8
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electron_maxstep = 200,
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/
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&ions
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/
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&cell
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press = 0.0
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/
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ATOMIC_SPECIES
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Ga 69.723 Ga.pbe-dn-kjpaw_psl.0.2.upf
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As 74.921595 As.pbe-n-kjpaw_psl.0.2.upf
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ATOMIC_POSITIONS
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Ga 0.00 0.00 0.00
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As 0.25 0.25 0.25
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K_POINTS {automatic}
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$kp $kp $kp 0 0 0
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EOF
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./pw.x < GaAs.scf.in > GaAs.scf.out
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mv GaAs.a2Fsave GaAs.$kp.a2Fsave
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