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
       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
       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