.. highlight:: none 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 :math:`\vec{a}_1, \vec{a}_2, \vec{a}_3`. - ``[Norbit]`` **Type :** Integer **Description :** This parameter specifies the number of orbitals :math:`N_\text{orbit}` in a unitcell. - ``[vx_i]``, ``[vy_i]``, ``[vz_i]`` **Type :** Float **Description :** These parameters specify the Wannier center :math:`\vec{v}_i` of each orbital in the fractional coordinates. Usage rules ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - The indices of the orbitals are implicitly assigned from 1 to :math:`N_\text{orbit}` in the order of the Wannier centers. .. raw:: latex