mirror of https://gitlab.com/QEF/q-e.git
47 lines
925 B
Plaintext
47 lines
925 B
Plaintext
&CONTROL
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prefix='anatase',
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outdir='./',
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calculation='scf',
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tprnfor=.true.,
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/
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&SYSTEM
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ibrav=6,
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a=3.78,
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c=9.51,
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nspin=2,
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ecutwfc=30.0,
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ecutrho=240.0,
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tot_charge=-1.0,
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occupations='smearing',
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smearing='gauss',
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degauss=0.01,
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starting_magnetization(2)=0.1,
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ntyp=3,
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nat=12,
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/
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&ELECTRONS
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mixing_beta=0.2,
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electron_maxstep=100,
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/
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&IONS
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ion_dynamics='damp',
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/
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ATOMIC_SPECIES
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Ti 47.867 Ti.pbe-sp-van_ak.UPF
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Ti1 47.867 Ti.pbe-sp-van_ak.UPF
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O 15.999 O.pbe-van_ak.UPF
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ATOMIC_POSITIONS angstrom
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Ti 0.000000 0.000000 0.000000
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Ti1 1.890000 1.890000 4.755000
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Ti 0.000000 1.890000 2.377500
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Ti 1.890000 0.000000 7.132500
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O 0.000000 0.000000 1.978080
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O 1.890000 1.890000 6.733080
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O 0.000000 1.890000 4.355580
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O 1.890000 0.000000 9.110580
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O 1.890000 0.000000 5.154420
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O 0.000000 1.890000 0.399420
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O 1.890000 1.890000 2.776920
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O 0.000000 0.000000 7.531920
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K_POINTS gamma
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