# # compare two pseudopotentials, generated from APE with the same input # but kept in fhi (pspcod 6) and UPF (pspcod 11) formats. # # Only about 4-5 significant digits are reproduced between the 2 datasets # ndtset 2 typat1 1 1 typat2 2 2 optnlxccc 2 prtvol 10 acell 3*10.2 rprim 0 0.5 0.5 0.5 0. 0.5 0.5 0.5 0 ecut 8 ngkpt 4 4 4 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0 0 0 0.5 0 0 0 0.5 toldfe 1.e-10 nstep 20 natom 2 xred 0 0 0 0.25 0.25 0.25 ntypat 2 znucl 14 14 pp_dirpath "$ABI_PSPDIR" pseudos "14-Si.nlcc.fhi, 14-Si.nlcc.UPF" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t45.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = M. Verstraete #%% keywords = #%% description = #%% diamond Si. Compare 2 pseudopotentials made with the APE code, in fhi and UPF formats. #%%