# H2 getwfk -1 # Use GS wave functions from dataset1 #Size-dependent parameters acell 15 2*10 natom 2 typat 1 1 xcart -7.3817368392E-01 0.0 0.0 # Equilibrium position 7.3817368392E-01 0.0 0.0 nband 2 # Miscellaneous nkpt 1 ngkpt 1 1 1 shiftk 0.0 0.0 0.0 ntypat 1 znucl 1 diemac 2.0d0 ecut 20.00 enunit 2 nstep 30 nsym 1 tolwfr 1.0d-18 prtvha 1 prtvhxc 1 prtpot 1 prtden 1 prtvpsp 1 prtvclmb 1 #occopt 2 #occ 2.00 0.00 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = t04.in, t05.in #%% [files] #%% files_to_test = #%% t04.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% psp_files = HGH/1h.1.hgh #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Hydrogen dimer in a big cell. #%% Produce different files (_DEN, _POT, _VHXC, _VHA), for subsequent analysis by CUT3D (see next run). #%% Note the following values, that will allow to check the correctness of the subsequent analysis : #%% Kinetic energy = 1.02998395409183E+00 #%% Hartree energy = 8.05073794254872E-01 #%% Loc. psp. energy= -2.53949740885919E+00 #%% Band energy (Ha)= -7.2732761066E-01 #%% Also, the mean of the Vxc potential is announced to be #%% Average Vxc (hartree)= -0.05293 #%%