--------------------------------------------- | PL_assess.f90 | --------------------------------------------- | Written by M.Shelley 09/09 | | Imperial College, London | --------------------------------------------- Function: To assess principal layer size of a system from a single cell many k-point calculation. Requirements: <seedname>_hr.dat Usage: Copy hr file to directory containing executable. Within that directory, type: ./PL_assess.x <nk1> <nk2> <nk3> <num_wann> where: <nk1> is the number of k-points in x-direction <nk2> is the number of k-points in y-direction <nk3> is the number of k-points in z-direction <num_wann> is the number of wannier functions of your system Note currently, only one k-point in non-transport directions is accepted. eg. ./PL_assess.x 1 1 20 16 When prompted, enter the seedname. Result: <seedname>_pl.dat written. It contains 3 coloumns (1): Unit cell number (2): Average 'on-site' between Wannier functions in true unit cell, and unit cell (1) away due to k-point 'periodicity' (3): Standard devaition of (2) (4): Maximum absolute Hamiltonian value in unit cell