#Test non-isovalent alchemical psps, as well as #mixing of alchemical psps and pure psps ndtset 4 mixalch1 0.0 1.0 mixalch2 0.5 0.5 mixalch3 0.8 0.2 mixalch4 1.0 0.0 #Common data natom 2 ntypat 2 typat 1 2 ntypalch 1 npsp 3 znucl 42 14 8 acell 6 6 6 xred 0.0 0.0 0.0 0.25 0.25 0.25 ecut 10 kptopt 1 ngkpt 2 2 2 nstep 20 toldfe 1.0d-8 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/42mo.pspnc, PseudosTM_pwteter/14si.pspnc, PseudosTM_pwteter/8o.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t97.abo, tolnlines = 1, tolabs = 1.010e-09, tolrel = 6.000e-04 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Fake MoSixO(1-x) molecule along the diagonal of a cube, #%% using alchemical pseudopotentials. #%% Si and O are not isovalent, so might not be #%% physically meaningful. #%% 4 pairs of mixing coefficients are studied, including #%% one for which the occupation numbers becomes fractionary. #%% topics = AtomTypes #%%