#test H single atom ndtset 4 #First dataset : SC run with LDA and mGGA fake3 ixc1 33 #Second dataset : SC run with LDA and mGGA fake4 ixc2 34 #Third dataset : (same as dataset 1 but spin polarized) ixc3 33 nsppol3 2 nspden3 2 #Fourth dataset : (same as dataset 2 but spin polarized) ixc4 34 nsppol4 2 nspden4 2 #Common data acell 3*6.0 ecut 50.00 # not enough to reach convergence (but decreased for test timing) kptopt 0 nkpt 1 kpt 0.25000 0.25000 0.25000 wtk 1 natom 1 nband 1 nstep 50 ntypat 1 prtden 0 rprim 1 0 0 0 1 0 0 0 1 xred 3*0 typat 1 toldfe 1.e-10 znucl 1 usekden 1 prtwf 0 pp_dirpath "$ABI_PSPDIR" pseudos "01h.bare" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t33.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Test the mGGA implementation. Isolated Hydrogen atom. Two datasets are run. #%% One with a fake native mGGA (fake3, i.e. ixc 33) involving gradient of the density. #%% One with a fake native mGGA (fake4, i.e. ixc 34) involving kinetic energy density (and its gradient). #%% Both calculation should give the same total and exchange-correlation energies. #%% (Two other datasets are also run for spin polarized case) #%%