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