t60o_DEN # DEN file 11 # Option Hirshfeld 0.11-Na.8.density.AE 0.17-Cl.8.density.AE 0 # Exit #%% #%% [setup] #%% executable = cut3d #%% test_chain = t60.in, t61.in #%% [files] #%% files_to_test = #%% t61.stdout, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [shell] #%% # Copy from Psps_dir to Workdir #%% pre_commands = #%% pw_cp DensityAtom_pw/0.11-Na.8.density.AE 0.11-Na.8.density.AE; #%% pw_cp DensityAtom_pw/0.17-Cl.8.density.AE 0.17-Cl.8.density.AE #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% NaCl FCC crystal. Perform Hirshfeld analysis #%% of the density file generated by test 60. #%%