2007-09-17 17:20:08 +08:00
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&CONTROL
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dt = 15.D0,
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calculation = "metadyn",
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nstep = 10,
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etot_conv_thr = 2.D-4,
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forc_conv_thr = 2.D-3,
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/
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&SYSTEM
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nosym = .T.,
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ibrav = 1,
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celldm(1) = 14.D0,
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nat = 10,
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ntyp = 2,
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ecutwfc = 12.D0
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/
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&ELECTRONS
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conv_thr = 1.D-7,
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mixing_beta = 0.4D0
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/
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&IONS
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fe_step(1) = 0.3D0,
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fe_step(2) = 0.3D0,
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fe_step(3) = 0.3D0,
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g_amplitude = 0.01D0,
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fe_nstep = 80,
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sw_nstep = 5,
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ion_dynamics = "damp",
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pot_extrapolation = "second_order",
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wfc_extrapolation = "second_order",
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/
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COLLECTIVE_VARS
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3
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"distance" 7 9
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"distance" 8 10
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"distance" 9 10
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ATOMIC_SPECIES
|
2008-08-01 01:04:47 +08:00
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H 1.0 H.pz-vbc.UPF
|
2008-08-01 00:51:17 +08:00
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Si 1.0 Si.pz-vbc.UPF
|
2007-09-17 17:20:08 +08:00
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ATOMIC_POSITIONS { angstrom }
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H -2.142881868 2.313383337 0.000000936
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H 2.142881503 2.313381079 -0.000000356
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H -1.824140891 -1.744121628 1.250555964
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H 1.824142509 -1.744123885 1.250554014
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H -1.824146745 -1.744124685 -1.250553179
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H 1.824146636 -1.744127405 -1.250552673
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Si -1.081854060 1.199601786 -0.000000959
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Si 1.081854851 1.199604160 -0.000001556
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Si -1.192213258 -1.124761111 -0.000001090
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Si 1.192211325 -1.124755647 -0.000001100
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K_POINTS gamma
|
