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Next: Pseudopotential file(s) Up: Description of the program Previous: The input files inp.mod

The input file inp.ini

The input file inp.ini  is usually generated automatically by the start utility fhi98start from the files inp.mod, start.inp and constraints.ini. However, the program fhi98md also runs individually without the help of the start utility. This requires the user to provide the file inp.ini in addition to inp.mod, the pseudopotentials  and possible restart file(s).

inp.ini

     1     4    11     739    5912    : nsx,nax,nx,ngwx+1,ngwx*8+8
   102   118    24    24    24     1  : ngwix,nx_init,nrx(1),nrx(2),nrx(3),nschltz
    16    16     4                    : nx_basis,max_basis_n,nlmax_init
   14400    39     4   570     1      : nnrx,nkpt,nlmax,mmaxx,n_fft_store
     1     1     1                    : minpes, ngrpx, nrpes
    12     0                          : ibrav, pgind
   12.0000    T   0.10000    F        : nel,tmetal,ekt,tdegen
  20.00000   5.00000                  : ecut,ecuti
    T    F     1                      : tmold,tband,nrho
     5     2  1234                    : npos, nthm, nseed
  873.00 1400.00  0.1000E+09    1     : T_ion, T_init, Q, nfi_rescale
     1    T    T                      : nsp,tpsmesh,coordwave
   39                                 : nkpt
   0.1000000   0.0000000   0.1182033   0.0160000 :xk(1-3),wkpt
      ...         ...         ...         ...
    8.25000000    0.00000000    0.00000000      : lattice vector a1
    0.00000000    4.11262491    6.97950013      : lattice vector a2
    0.00000000   -4.11262491    6.97950013      : lattice vector a3
    1.00000000    0.00000000    0.00000000      : rec. lattice vector b1
    0.00000000    1.00300905    0.59101654      : rec. lattice vector b2
    0.00000000   -1.00300905    0.59101654      : rec. lattice vector b3
     8.2500000        473.61709094    : alat,omega
'Gallium   '    4   3.00000  69.72000 : name,number,valence charge, ion_fac
 0.70000 1.00000  3  3                : ion_damp,rgauss,l_max,l_loc
    T    T    F                       : t_init_basis s,p,d
     0.651750030     0.000000000     2.135727000    F    F    F    T
    -0.651750030     0.000000000    -2.135727000    F    F    F    T
     4.776750030     0.000000000     4.843773130    F    F    F    T
     3.473249970     0.000000000     9.115227130    F    F    F    T
   0   0   0     : ineq_pos
     4                                : nrot = number of symmetries
  1---------
   1   0   0
   0   1   0
   0   0   1
  2---------
   1   0   0
   0   0   1
   0   1   0
  3---------
  -1   0   0
   0   0  -1
   0  -1   0
  4---------
  -1   0   0
   0  -1   0
   0   0  -1
 0
 0


next up previous contents index
Next: Pseudopotential file(s) Up: Description of the program Previous: The input files inp.mod
Matthias Wittenberg
1999-08-06