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[ Last edited by pengdou on 2008-12-24 at 15:58 ]
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3Â¥2008-12-24 21:00:21
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Îå.  ±íÃæ (Aluminum)
  5-1   ×ÜÄܺ;§¸ñ³£Êý¼ÆËã
#Definition of occupation numbers
      occopt   4                # Occupation option , control how input parameters nband, occ and wtk
      tsmear   0.05           # Temperature of smearing (default 0.04)
#Optimization of the lattice parameters
     optcell   1                # Optimize the cell shape and dimesions
      ionmov   3              # Ionic moves (default 0)
       ntime   10             # Number of time steps
     dilatmx   1.05           # Dilatation : maximal value
      ecutsm   0.5            # Energy cutoff smearing
#Definition of the atoms
      kptopt   1               # Kpoint option (default 0.0)
     nshiftk   4               # Number of shifts of k point grids
      shiftk   0.5 0.5 0.5    # These shifts will be the same for all grids
                0.5 0.0 0.0
                0.0 0.5 0.0
                0.0 0.0 0.5
       ngkpt   2  2  2      # Number of grid points for k points generation
       nstep   10             # Maximal number of SCF cycles
        ecut   6.0            # Maximal kinetic energy cut-off, in Hartree
         ixc   1               # LDA Teter Pade parametrization
      ntypat   1              # There is only one type of atom
       znucl   13            # The atomic number of the type(s) of atom
       natom   1             # There is only one atom per cell
      toldfe   1.0d-6      # Tolerance on the difference of total energy
       typat   1              # This atom is of type 1, that is, Aluminum
       acell   3*7.60       # This is equivalent to   7.60 7.60 7.60
       rprim   0.0  0.5  0.5  # FCC primitive vectors (to be scaled by acell)
                 0.5  0.0  0.5
                 0.5  0.5  0.0
        xred   0.0  0.0  0.0  # The location of the atoms
Note :
1)ÕâÀïecut= 6HaÊÇÒ»¸öºÜ´ÖÂÔµÄÖµ£¬ÔÚÕæÊµ¼ÆËãʱ±ØÐë×öecutµÄÊÕÁ²¼ÆËãÒԵõ½ÕýÈ·µÄecut
2)²»ÐëÒªÓà diemac£¬ÒòΪ diemac µÄĬÈÏÖµÒÑÉ趨ÔÚ½ðÊô
¼ÆËã½áÊøºó£¬ÔÚoutput fileÀïÕÒFermi Õâ¸ö¹Ø¼ü´Ê¿ÉÒÔÕÒµ½ Fermi energy Ϊ 0.26800 Hatree
         Fermi energy (hartree) =   0.26800
         Eigenvalues (hartree) for nkpt=   2  k points:
         kpt#   1, nband=  3, wtk=  0.75000, kpt= -0.2500  0.5000  0.0000 (reduced coord)
           0.09391   0.25391   0.41846
              occupation numbers for kpt#   1  2.00003   1.33306   0.00014
         kpt#   2, nband=  3, wtk=  0.25000, kpt= -0.2500  0.0000  0.0000 (reduced coord)
          -0.07058   0.41033   0.68787
              occupation numbers for kpt#   2  2.00000   0.00030   0.00000
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2Â¥2008-12-24 20:56:47
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