Geometry input file

The Geometry input file describes the geometry information of the lattice. An example of the file is shown as follows.

3.7599302871   0.0000000000   0.0000000000
0.0000000000   3.7599302871   0.0000000000
0.0000000000   0.0000000000   5.4822004186
     10
-7.179835091886330E-003 -3.812050198019962E-002  1.639284152926924E-003
 1.346463812592166E-002  6.709778405878775E-003 -6.812442303544219E-003
 0.495705070884200      -0.457955704941170      -4.077818544354700E-003
-1.577970702078565E-004 -2.999005205319096E-004 -1.190284144276225E-004
-1.302397074478660E-003 -5.021621895411691E-003 -3.514564279609852E-004
 0.504124376959700       0.457760356450585      -2.634809811615298E-003
 0.499384075989520      -0.494227365093439       6.927730957590197E-003
-5.164444920392309E-003  3.667887236852975E-002  4.972296517752579E-003
 0.500170586121734       0.499747448247510       2.760670734661295E-003
 0.500734036298328       0.494793997305026      -2.212377045150314E-003

File format

  • Lines 1-3: [ax_i] [ay_i] [az_i]

  • Line 4: [Norbit]

  • Lines 5-: [vx_i] [vy_i] [vz_i]

Parameters

  • [ax_i], [ay_i], [az_i]

    Type : Float

    Description : These parameters for i from 1 to 3 specify the primitive vectors a→1,a→2,a→3.

  • [Norbit]

    Type : Integer

    Description : This parameter specifies the number of orbitals Norbit in a unitcell.

  • [vx_i], [vy_i], [vz_i]

    Type : Float

    Description : These parameters specify the Wannier center v→i of each orbital in the fractional coordinates.

Usage rules

  • The indices of the orbitals are implicitly assigned from 1 to Norbit in the order of the Wannier centers.