mirror of https://gitlab.com/QEF/q-e.git
52 lines
1.5 KiB
Plaintext
52 lines
1.5 KiB
Plaintext
&control
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calculation='vc-cp',
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restart_mode='reset_counters',
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nstep=100, iprint=10, isave=100,
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dt=12.0,
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ndr=93, ndw=94,
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prefix='sio2'
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verbosity='medium'
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/
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&system
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ibrav=8, celldm(1)=9.28990, celldm(2)=1.73206, celldm(3)=1.09955,
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nat=18, ntyp=2, nbnd=48, nspin=1,
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ecutwfc=20.0, ecutrho=150.0,
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nr1b=24, nr2b=24, nr3b=24,
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qcutz=150., q2sigma=2.0, ecfixed=16.0,
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/
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&electrons
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electron_dynamics='verlet', ortho_max=30,
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emass=700., emass_cutoff=3.,
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/
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&ions
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ion_dynamics='verlet', ion_temperature='nose',
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tempw=300, fnosep=6.6666,
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ion_radius(1)=1.0, ion_radius(2)=1.0,
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/
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&cell
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cell_dynamics='pr', cell_temperature='nose',
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temph=300., fnoseh=8.6071, press=1.0,
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/
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ATOMIC_SPECIES
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O 16.00 O.pz-rrkjus.UPF
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Si 28.00 Si.pz-vbc.UPF
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ATOMIC_POSITIONS
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O 3.18829368 14.83237039 1.22882961
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O 7.83231469 6.78704039 1.22882961
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O 2.07443467 5.99537992 4.73758250
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O 6.72031366 14.04231898 4.73758250
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O 3.96307134 11.26989826 7.87860582
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O 8.60802134 3.22295920 7.87860582
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O 3.96307134 4.81915267 9.14625133
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O 8.60802134 12.86448267 9.14625133
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O 3.18736469 1.25668055 5.58029607
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O 7.83324368 9.30201055 5.58029607
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O 2.07536366 10.09206195 2.07358613
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O 6.71938467 2.04673195 2.07358613
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Si 0.28891589 8.04533000 3.40456284
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Si 4.93386589 0.00000000 3.40456284
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Si 2.13389003 12.27717358 -0.04188031
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Si 6.77884003 4.23184358 -0.04188031
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Si 2.13389003 3.81348642 6.85202747
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Si 6.77884003 11.85881642 6.85202747
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