mirror of https://gitlab.com/QEF/q-e.git
44 lines
914 B
Plaintext
44 lines
914 B
Plaintext
&CONTROL
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calculation='cp',
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title="WATER",
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restart_mode='from_scratch',
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nstep=300, iprint=1000, isave=1000,
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tstress=.FALSE.,
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dt = 3.,
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ndr=90,
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ndw=91,
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pseudo_dir='../pseudo',
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outdir='./traj',
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/
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&SYSTEM
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ibrav = 1,
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celldm(1) = 10.,
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nat =3,
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ntyp =2,
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ecutwfc =80.0,
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/
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&ELECTRONS
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emass = 50.,
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emass_cutoff = 3.,
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orthogonalization = 'ortho',
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electron_dynamics= 'cg',
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startingwfc='random'
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/
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&IONS
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ion_dynamics = 'verlet',
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ion_velocities= 'random',
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tempw=800,
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/
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AUTOPILOT
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on_step = 100 : electron_dynamics = 'verlet'
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on_step = 110 : iprint = 3
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ENDRULES
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ATOMIC_SPECIES
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H 1.00000000 H_HSCV_PBE-1.0.upf
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O 16.00000000 O_HSCV_PBE-1.0.upf
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ATOMIC_POSITIONS {bohr}
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H 0.57164238 0.94335166 0.96565043
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H -0.24339682 -0.43501513 -1.37874473
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O -0.32824556 -0.50852550 0.41309430
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