# Hydrogen diatomic molecule : # obtain the k point grid using default mechanism to find vacuum ndtset 6 acell1 12 10 10 # This is a limiting case, # that gives vacuum 1 1 1 , 0D case. acell2 12 10 10 # Increasing the requirement on vacwidth from vacwidth2 10.5 # 10 (the default) to 10.5 induces vacuum 0 0 0, 3D case. # The chosen grid is a 2x2x2 (1/2 1/2 1/2) MP grid kptrlen2 19.8 # If the default 20.0 is used, a 2x3x3 grid is generated acell3 13 9 9 # This generates vacuum 1 0 0 , 2D case # The chosen grid is a 1x4x4 (0 1/2 1/2) MP grid acell4 11 11 11 # This generates vacuum 0 1 1 , 1D case # The chosen grid is a 2x1x1 (1/2 0 0) MP grid acell5 12 10 10 # acell is like dataset 1, but vacuum 0 0 0 is imposed, vacuum5 0 0 0 # so treat it as a 3D case. # The chosen grid is a 2x2x2 (1/2 1/2 1/2) MP grid kptrlen5 19.8 # If the default 20.0 is used, a 2x3x3 grid is generated acell6 13 11 11 # This generate vacuum 1 1 1 , 0D case also. #Common variables kptopt 1 kptrlen 20.0 diemac 1.0d0 diemix 0.5d0 ecut 4.5 natom 2 nstep 1 ntypat 1 rprim 1 0 0 0 1 0 0 0 1 tolvrs 3.0d-20 typat 2*1 xcart 1.0 0.0 0.0 -1.0 0.0 0.0 znucl 1.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/1h.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t58.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Test the mechanism for checking the presence of vacuum. #%% Use H2 molecule, placed in a big box. #%%