1--------------------------------------------- 2| PL_assess.f90 | 3--------------------------------------------- 4| Written by M.Shelley 09/09 | 5| Imperial College, London | 6--------------------------------------------- 7 8Function: To assess principal layer size of a 9 system from a single cell many 10 k-point calculation. 11 12Requirements: <seedname>_hr.dat 13 14Usage: Copy hr file to directory containing 15 executable. Within that directory, 16 type: 17 18./PL_assess.x <nk1> <nk2> <nk3> <num_wann> 19 20where: 21 22 <nk1> is the number of k-points in x-direction 23 <nk2> is the number of k-points in y-direction 24 <nk3> is the number of k-points in z-direction 25 <num_wann> is the number of wannier functions of your system 26 27 Note currently, only one k-point in non-transport directions 28 is accepted. 29 30 31eg. ./PL_assess.x 1 1 20 16 32 33When prompted, enter the seedname. 34 35Result: <seedname>_pl.dat written. It contains 3 coloumns 36 (1): Unit cell number 37 (2): Average 'on-site' between Wannier functions in 38 true unit cell, and unit cell (1) away due to 39 k-point 'periodicity' 40 (3): Standard devaition of (2) 41 (4): Maximum absolute Hamiltonian value in unit cell 42 43