# Magnesium atom. acell much too small. # Excited states computation ndtset 2 getden -1 getwfk -1 nband1 1 prtden1 1 iscf2 -1 nband2 10 kptopt 0 nkpt 1 kptnrm 4 kpt 0 0 0 wtk 1 acell 17.999 18 18.001 boxcenter 3*0 diemac 1.0d0 diemix 0.5d0 ecut 3.5 ixc 7 natom 1 nstep 20 nsym 8 ntypat 1 occopt 1 rprim 1 0 0 0 1 0 0 0 1 symrel 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 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 tnons 24*0 tolwfr 1.0d-16 typat 1 xcart 0 0 0 Angstrom znucl 12.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/12mg.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t70.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC, TDDFT #%% authors = Unknown #%% description = #%% Same as test 69, but with another xc functional (ixc=7, PW92 LSD) #%% With the values acell 18, ecut 3.5, nband2 10, the present #%% test generates KS diff=3.46eV, TDLDA(1S1P)=4.45eV, TDLDA(1S3P)=2.84eV #%% topics = TDDFT #%%