Examples of the input files

For your convenience, the input files of examples shown in the manual are available in the directory 'work' as listed below:

  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
  C2H4_NEB.dat       NEB calc. of C2H4 dimer
  C60_LO.dat         Low-order scaling calc. of a C60 molecule

  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
  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
  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
  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



2016-04-03