# He atom in LDA ndtset 3 #DATASET 1 shiftk1 0.5 0.5 0.5 prtden1 1 #DATASET 2 getden2 1 getwfk2 1 shiftk2 0.0 0.0 0.0 iscf2 -3 prtdos2 2 #DATASET 3 getden3 1 getwfk3 1 shiftk3 0.0 0.0 0.0 iscf3 -3 prtdos3 3 iatsph3 1 ratsph3 2.0 #Common input variables acell 3*5 diemac 1.0d0 diemix 0.5d0 ecut 25 kptopt 1 ngkpt 2 2 2 nshiftk 1 natom 1 nband 1 nline 3 nstep 10 ntypat 1 occopt 1 occ 2.0 tolwfr 1.0d-14 typat 1 znucl 2 xred 3*0 pp_dirpath "$ABI_PSPDIR" pseudos "2he_ca_30t.psp" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t35.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00; #%% t35o_DS2_DOS, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00; #%% t35o_DS3_DOS_AT0001, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% One He atom in a big simple cubic box #%% Compute the DOS using the tetrahedron method. #%% Also compute the partial DOS. #%% There is a quite surprising feature of this very simple DOS, #%% that might seem to be due to a bug, but is NOT one. #%% Indeed, the obtained DOS is not continuous (vizualize the result #%% of DATASET 2): at two energies, there is a small, but sizeable #%% jump. This feature is associated with a rather sparse sampling #%% of the Brillouin zone. Indeed, some of the tetrahedra have #%% three corners with perfectly identical energies. Such #%% a set of corners belong to two different tetrahedra. #%% If there is not an equal slope of energy when moving away from #%% each sides of the triangles, in the different tetrahedra, #%% the DOS is discontinuous at the energy of the three shared corners. #%% (explanation found by M. Verstraete) #%%