# Most trivial case: single H atom. Using ixc 24 acell 3*7 diemac 1.0d0 diemix 0.5d0 ecut 70 ixc 24 kptopt 0 kpt 3*0.25 natom 1 nband 1 nkpt 1 nstep 6 nsym 8 ntypat 1 occ 1 rprim 1 0 0 0 1 0 0 0 1 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 tnons 24*0 tolwfr 1.0d-14 typat 1 wtk 1 znucl 1 xred 3*0 #Additional test prtkden 1 # Test the kinetic energy density. usekden 1 # Test the kinetic energy density. prtgden 1 # Test the gradient of electronic density. prtlden 1 # Test the Laplacian of electronic density. pp_dirpath "$ABI_PSPDIR" pseudos "01H.revPBEx.fhi" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t12.out, tolnlines = 0, tolabs = 1.0e-6, tolrel = 1.0e-4, fld_options = -easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Isolated Hydrogen atom. #%% Treated with GGA C09x exchange functional (ixc=24). #%% The total energy is -0.429523 Ha. #%% Also additional tests concerning the kinetic energy density calculation, #%% the gradient of electronic density calculation and #%% the Laplacian of electronic density calculation are performed. #%% Test taken from v1/t21.in. #%%