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13.376250000000 2.0 2.0 538 512 C 13.376250000000 13.376250000000 11.592750000000 2.0 2.0 539Atoms.SpeciesAndCoordinates> 540Atoms.UnitVectors.Unit Ang # Ang|AU 541<Atoms.UnitVectors # unit=Ang. 54214.268000000000 0.000000000000 0.000000000000 543 0.000000000000 14.268000000000 0.000000000000 544 0.000000000000 0.000000000000 14.268000000000 545Atoms.UnitVectors> 546 547# 548# SCF or Electronic System 549# 550 551scf.XcType LDA # LDA|LSDA-CA|LSDA-PW 552scf.SpinPolarization Off # On|Off 553scf.ElectronicTemperature 300.0 # default=300 (K) 554scf.energycutoff 120.0 # default=150 (Ry) 555scf.maxIter 60 # default=40 556scf.EigenvalueSolver dc # Recursion|Cluster|Band 557scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstegr 558scf.Kgrid 1 1 1 # means 4x4x4 559scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay 560scf.Init.Mixing.Weight 0.050 # default=0.30 561scf.Min.Mixing.Weight 0.001 # default=0.001 562scf.Max.Mixing.Weight 0.200 # default=0.40 563scf.Mixing.History 7 # default=5 564scf.Mixing.StartPulay 12 # default=6 565scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) 566 567# 568# SCF Order-N 569# 570 571orderN.HoppingRanges 6.0 # default=5.0 (Ang) 572 573# 574# MD or Geometry Optimization 575# 576 577MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 578MD.maxIter 1 # default=1 579MD.TimeStep 0.5 # default=0.5 (fs) 580MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 581