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入力ファイルの例

参考のために、本マニュアル中の計算例に関する入力ファイルがディレクトリ「work」内に保存されています。 入力ファイルの一覧を以下に示します。

  Molecules or clusters
  C60.dat            SCF calc. of a C60 molecule
  C60_DC.dat         DC calc. of a C60 molecule
  CG15c_DC.dat       DC calc. of DNA
  Cr2_CNC.dat        Constrained DFT calc. of a Cr2 dimer
  Doped_NT.dat       SCF calc. of doped carbon nanotube 
  Fe2.dat            SCF calc. of a Fe2 dimer
  Gly_NH.dat         Nose-Hoover MD of a glycine molecule
  Gly_VS.dat         Velocity scaling MD of a glycine molecule 
  H2O.dat            Geometry opt. of a water molecule 
  MCCN.dat           DC calc. of a a multiply connected carbon nanotube
  Methane2.dat       Geometry opt. of a distorted methane molecule
  Methane.dat        SCF calc. of a  methane molecule 
  Methane_OO.dat     Orbital optimization of a methane molecule
  Methane_ED.dat     Total energy decomposition of a methane molecule
  Mn12.dat           SCF calc. of a single molecular magnet, Mn12
  Mol_MnO_NC.dat     Non-collinear SCF calc. of a MnO molecule
  Nitro_Benzene.dat  SCF calc. of a nitro benzene molecule under E-field
  Pt13.dat           SCF calc. of a Pt13 cluster
  Pt63.dat           SCF calc. of a Pt63 cluster
  SialicAcid.dat     SCF calc. of a sialic acid molecule
  Valorphin_DC.dat   DC calc. of valorphin molecule
  Valorphin_MO.dat   Molecular obital calculations
  C2H4_NEB.dat       NEB calc. of C2H4 dimer
  C60_LO.dat         Low-order scaling calc. of a C60 molecule
  Fe_Cluster_jx.dat  jx calculation of a Fe dimer
  H2O+0.dat          SCF calc. of a neutral water molecule
  H2O+1.dat          SCF calc. of a plus 1 water molecule
  C2H2.dat           Initial state calculation of C2H2 for XPS
  C2H2-CH.dat        Final state calculation of C2H2 for XPS

  Bulk 
  Cdia.dat           SCF calc. of bulk diamond
  MnO_NC.dat         Non-collinear SCF calc. of bulk MnO
  FeO_NC.dat         Non-collinear SCF calc. of bulk FeO
  CoO_NC.dat         Non-collinear SCF calc. of bulk CoO
  NiO_NC.dat         Non-collinear SCF calc. of bulk NiO
  Crys-NiO.dat       SCF calc. of bulk NiO
  NiO-cFLL.dat       LDA+U calc. of NiO by the cFLL scheme 
  NiO-sFLL.dat       LDA+U calc. of NiO by the sdcFLL scheme 
  NiO-Yukawa.dat     LDA+U calc. of NiO to estimate J and F^4/F^2 
  DIA64_Band.dat     SCF calc. of bulk diamond including 64 atoms  
  DIA8_DC.dat        DC calc. of bulk diamond including 8 atoms  
  DIA64_DC.dat       DC calc. of bulk diamond including 64 atoms  
  DIA216_DC.dat      DC calc. of bulk diamond including 216 atoms 
  DIA512_DC.dat      DC calc. of bulk diamond including 512 atoms 
  DIA512-1.dat       Krylov O(N) calc. of bulk diamond including 512 atoms 
  Febcc2.dat         SCF calc. of bcc Fe
  Fefcc-SpinSpiral.dat  SCF calc. of fcc Fe for spin spiral calculation
  GaAs.dat           Non-collinear calc. of bulk gallium arsenide 
  NaCl.dat           SCF calc. of bulk NaCl 
  NaCl_FC.dat        SCF calc. of bulk NaCl with a Cl-site vacancy
  Si8.dat            Geometry opt. of distorted Si bulk
  Si8-pV.dat         Enthalpy opt. of Si bulk under 10 GPa
  Si8-LNO.dat        O(N) DC-LNO calc. of silicon crystal including 8 atom
  NdCo5_4f.dat       E vs. lattice constant calc. of NcCo4 bulk including the 4f states
  NdCo5_4f+U.dat     E vs. lattice constant calc. of NcCo4 bulk including the 4f states with plus U
  NdCo5_OC.dat       E vs. lattice constant calc. of NcCo4 bulk with a Nd open core pseudopotential
  Al-Si111_ESM.dat   ESM calc. of Al-Si interface 
  Cafcc_FS.dat       Fermi surface calc. of the fcc Ca bulk 
  Graphite_STM.dat   STM image of graphene
  Mnfcc-EvsLC.dat    E vs. lattice constant calc. of the fcc Mn bulk
  Si8_NEB.dat        NEB calc. for hydrogen in Si
  DIA8-VA.dat        Virtual atom SCF calc. of diamond crystal       
  FePt.dat           SCF calc. of L10-FePt within collinear DFT
  FePt-NC-SCF.dat    SCF calc. of L10-FePt within non-collinear DFT
  FePt-NC.dat        One-shot diagonalization of L10-FePt with SOI
  Fe_Bulk_jx.dat     jx calculation of bcc Fe 
  GaCuS2_mp-5238_symmetrized_SOC.dat  SCF calculation for BoltzTrap calculation
  Si_BoltzTraP.dat   SCF calculation of Si bulk for BoltzTrap calculation
  Si2_k50x50x50.dat  Optical conductivity for Si bulk   
  TiC216.dat         Initial state calculation of TiC for XPS
  TiC216-CH3.dat     Final state calculation of TiC for XPS
  Si-4-SOI.dat       Initial state calculation of Si for XPS
  Si-4-CH-SOI1.dat   Final state (j=3/2) calculation of Si for XPS
  Si-4-CH-SOI6.dat   Final state (j=1/2) calculation of Si for XPS
  Au111Surface_FL.dat  spin texture analysis of Au111 by the FermiLoop scheme
  Au111Surface_GC.dat  spin texture analysis of Au111 by the GridCalc scheme
  Au111Surface_BD.dat  spin texture analysis of Au111 by the BandDispersion scheme
  Au111Surface_MO.dat  spin texture analysis of Au111 by the MulPOnly scheme
  SiC_Primitive_BD.dat spin texture analysis of SiC by the BandDispersion scheme