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# Superficie Si(100)-2x1, direct-phi (no-polarization)
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##### GENERAL SYSTEM DESCRIPTORS ###############################################
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SystemName si2x1.gga.vpsgga.sp.9l.sym.af-f
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SystemLabel si111-directphi
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%block ChemicalSpeciesLabel
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%endblock ChemicalSpeciesLabel
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PAO.EnergyShift 200 meV
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LatticeConstant 3.882016 Ang # Bulk 5.49 Ang
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%block LatticeParameters
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1.0 2.0 9.5 90. 90. 90.
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%endblock LatticeParameters
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AtomicCoordinatesFormat ScaledCartesian
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%block AtomicCoordinatesAndAtomicSpecies
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0.00000041 0.20165728 0.08212876 1 Si 1
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0.00000557 0.79834210 0.08212876 1 Si 2
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0.49999992 0.02145368 0.36263553 1 Si 3
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0.49999722 0.97855287 0.36264235 1 Si 4
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0.49999851 0.49999916 0.74970455 1 Si 5
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0.50001930 1.49999916 0.68492868 1 Si 6
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0.00000849 0.50000179 1.09496075 1 Si 7
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-0.00000336 1.49998803 1.04760947 1 Si 8
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0.00004366 -0.01155657 1.42424719 1 Si 9
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0.00005371 1.01157604 1.42426949 1 Si 10
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0.50002980 -0.00933792 1.77615172 1 Si 11
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0.50001391 1.00933408 1.77611812 1 Si 12
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0.50000291 0.49999931 2.12034679 1 Si 13
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0.50011505 1.50002573 2.13662611 1 Si 14
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0.00000006 0.49999949 2.47735636 1 Si 15
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0.00006776 1.50000282 2.48609396 1 Si 16
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0.00000000 0.00000000 2.82840000 1 Si 17
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0.00000000 1.00000000 2.82840000 1 Si 18
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-0.29280000 0.00000000 3.07230000 2 H 19
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0.29280000 0.00000000 3.07230000 2 H 20
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-0.29280000 1.00000000 3.07230000 2 H 21
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0.29280000 1.00000000 3.07230000 2 H 22
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%endblock AtomicCoordinatesAndAtomicSpecies
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%block GeometryConstraints
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position from 17 to 22
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%endblock GeometryConstraints
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%block kgrid_Monkhorst_Pack
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%endblock kgrid_Monkhorst_Pack
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##### DFT, GRID, SCF ###########################################################
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##### EIGENVALUE PROBLEM: DIAGONALIZATION OR ORDER-N ###########################
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ElectronicTemperature 5 meV
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##### MOLECULAR DYNAMICS AND RELAXATIONS #######################################
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MD.MaxCGDispl 0.02 Ang
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WriteMDhistory .true.