# Hydrogen diatomic molecule # in the antiferromagnetic case # Distances are 4 bohr for dataset 1-3, and 6 bohr for dataset 4-6 # In the latter case, there is a magnetic translation. ndtset 6 #Dataset 1 : no Shubnikov symmetry nsppol1 2 spinmagntarget1 0.0d0 xcart1 -2 0 0 2 0 0 nsym1 8 symrel1 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 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 #Dataset 2 : explicit Shubnikov symmetry nsppol2 1 xcart2 -2 0 0 2 0 0 nsym2 16 symrel2 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 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -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 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 symafm2 8*1 8*-1 #Dataset 3 : automatic determination of Shubnikov symmetry nsppol3 1 xcart3 -2 0 0 2 0 0 #Dataset 4 : no Shubnikov symmetry nsppol4 2 spinmagntarget4 0.0d0 xcart4 -3 0 0 3 0 0 chkprim4 0 nsym4 16 symrel4 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 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -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 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 tnons4 24*0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 #Dataset 5 : explicit Shubnikov symmetry nsppol5 1 xcart5 -3 0 0 3 0 0 chkprim5 0 nsym5 32 symrel5 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 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -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 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 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 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -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 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 tnons5 48*0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 0.5d0 0.0d0 0.0d0 symafm5 8*1 16*-1 8*1 #Dataset 6 : automatic determination of Shubnikov symmetry nsppol6 1 xcart6 -3 0 0 3 0 0 chkprim6 0 #Common data acell 12 10 10 diemac 1.0d0 diemix 0.5d0 ecut 4.5 kptopt 0 kpt 3*0.0 natom 2 nband 1 nkpt 1 nspden 2 nstep 30 ntypat 1 spinat 0 0 1 0 0 -1 tolvrs 1.0d-8 typat 2*1 wtk 1 znucl 1.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/1h.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t20.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% H diatomic molecule in the antiferromagnetic regime. #%% Different data sets. #%% Test Shubnikov symmetries. #%%