mirror of https://gitlab.com/QEF/q-e.git
30 lines
812 B
Plaintext
30 lines
812 B
Plaintext
&control
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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=1, celldm(1)=8.00,
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nat=10, ntyp=2, nbnd=11,
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ecutwfc=60.0,
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input_dft='pbe'
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/
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&electrons
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diagonalization='paro',
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conv_thr = 1.D-15,
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/
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ATOMIC_SPECIES
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H 1.007825035 H.pbe-hgh.UPF
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C 12.00 C.pbe-hgh.UPF
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ATOMIC_POSITIONS bohr
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H -0.271695E+01 -0.245822E+01 0.236174E+01
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H -0.291292E+01 0.249129E+01 0.952936E+00
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H 0.203629E+01 -0.270414E+01 -0.104887E+01
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H 0.310911E+01 -0.162987E+01 0.189331E+01
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H 0.244815E+01 0.263846E+01 0.332670E+00
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H 0.940835E+00 0.160187E+01 -0.258377E+01
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C -0.121505E+01 -0.130902E+01 0.131661E+01
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C -0.136126E+01 0.116614E+01 0.825189E+00
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C 0.154872E+01 -0.143358E+01 0.510627E+00
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C 0.109484E+01 0.137081E+01 -0.496954E+00
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K_POINTS Gamma
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