surf 1 crit 2 atom 1 gpsurf 1 irho 1 ivol 1 inpt 10 ntheta 4 nphi 4 atrad 1.0 radstp 0.03 ratmin 0.80 maxatd 10.0 maxcpd 10.0 #%% #%% [setup] #%% executable = aim #%% test_chain = t18.in, t19.in #%% [files] #%% files_to_test = #%% t19.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% psp_files = DensityCore_pw/01-H.8.fc, DensityCore_pw/53-I.8.fc #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% HI 8 molecule per cell, the cell is triclinic. #%% Bader analysis for the first atom. #%% Previously, there was a bug, not active when the cell has symmetric axes. #%% topics = Bader #%%