mirror of https://gitlab.com/QEF/q-e.git
45 lines
1.2 KiB
Plaintext
45 lines
1.2 KiB
Plaintext
&control
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title = 'SiH4' ,
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calculation = 'cp' ,
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restart_mode = 'restart' ,
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iprint = 10,
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isave = 100,
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dt = 3.0d0,
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nstep = 3000,
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prefix = 'SiH4',
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pseudo_dir='/home/pizza/codes/QEdev/q-e/pseudo/',
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outdir='/home/pizza/codes/QEdev/q-e/tempdir/',
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/
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&system
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ibrav = 0 ,
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celldm(1) = 15 ,
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nat = 5 ,
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ntyp = 2 ,
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ecutwfc = 20 ,
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ecutrho = 80 ,
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nextffield = 2,
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/
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&electrons
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emass = 10.d0,
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emass_cutoff = 2.5d0,
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electron_dynamics = 'verlet',
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/
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&ions
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ion_dynamics = 'verlet',
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ion_temperature = 'nose',
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fnosep = 5 ,
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/
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CELL_PARAMETERS alat
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1.00000000 0.000000000 0.000000000
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0.000000000 1.00000000 0.000000000
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0.000000000 0.000000000 1.00000000
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ATOMIC_SPECIES
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Si 28.08600 Si.pbe-hgh.UPF
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H 1.00000 H.pbe-hgh.UPF
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ATOMIC_POSITIONS bohr
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Si 0.94486306644282E+01 0.94486306644282E+01 0.94486306644282E+01
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H 0.11193736563321E+02 0.11193736698874E+02 0.11073795138710E+02
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H 0.94486306644282E+01 0.94486306644282E+01 0.66094450422239E+01
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H 0.70648871385200E+01 0.10088581790695E+02 0.11073795138710E+02
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H 0.10088581849053E+02 0.70648872790557E+01 0.11073795138710E+02
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