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11.592750000000 2.0 2.0 538Atoms.SpeciesAndCoordinates> 539Atoms.UnitVectors.Unit Ang # Ang|AU 540<Atoms.UnitVectors # unit=Ang. 54114.268000000000 0.000000000000 0.000000000000 542 0.000000000000 14.268000000000 0.000000000000 543 0.000000000000 0.000000000000 14.268000000000 544Atoms.UnitVectors> 545 546# 547# SCF or Electronic System 548# 549 550scf.XcType LDA # LDA|LSDA-CA|LSDA-PW 551scf.SpinPolarization Off # On|Off 552scf.ElectronicTemperature 300.0 # default=300 (K) 553scf.energycutoff 150.0 # default=150 (Ry) 554scf.maxIter 100 # default=40 555scf.EigenvalueSolver krylov # Recursion|Cluster|Band 556scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstegr 557scf.Kgrid 1 1 1 # means 4x4x4 558scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay 559scf.Init.Mixing.Weight 0.050 # default=0.30 560scf.Min.Mixing.Weight 0.001 # default=0.001 561scf.Max.Mixing.Weight 0.200 # default=0.40 562scf.Mixing.History 7 # default=5 563scf.Mixing.StartPulay 12 # default=6 564scf.criterion 1.0e-7 # default=1.0e-6 (Hartree) 565 566# 567# SCF Order-N 568# 569 570orderN.HoppingRanges 6.0 # default=5.0 (Ang) 571orderN.NumHoppings 2 # default=2 572orderN.KrylovH.order 320 573#orderN.KrylovS.order 2048 574orderN.Expand.Core on 575orderN.Recalc.Buffer off 576orderN.Exact.Inverse.S on 577 578# 579# MD or Geometry Optimization 580# 581 582MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 583MD.maxIter 1 # default=1 584MD.TimeStep 0.5 # default=0.5 (fs) 585MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 586