#Simple cubic lattice of Mg atoms : prepare the density #for Bader analysis prtden 1 nkpt 1 tolvrs 4.0d-10 acell 3*7.4 ecut 60 kptopt 0 natom 1 nband 1 nstep 40 ntypat 1 occopt 1 typat 1 xred 3*0.0d0 znucl 12 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/12mg.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t30.in, t31.in #%% [files] #%% files_to_test = #%% t30.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [shell] #%% post_commands = ww_mv t30o_DEN t31i_DEN #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Simple cubic lattice of Mg atoms, with low cut-off. #%% Pseudopotentials WITHOUT a non-linear core correction. #%% Prepare the Bader density analysis #%% topics = Bader #%%