# N2 system. # Excited state computation, using LDA/TDLDA ndtset 2 #DATASET 1 SCF tolwfr1 1.0d-15 nband1 5 prtden1 1 getwfk1 0 #DATASET 2 TDDFT iscf2 -1 tolwfr2 1.0d-9 nband2 12 getden2 1 getwfk2 1 #Common acell 6 2*5 Angstrom boxcenter 3*0.0d0 diemac 1.0d0 diemix 0.5d0 ecut 25 ixc 7 kptopt 0 # Enter the k points manually natom 2 nbdbuf 0 nstep 25 ntypat 1 typat 1 1 xcart -0.54885 0 0 0.54885 0 0 Angstrom ! Distance 1.0977 Angstrom znucl 7 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/7n.5.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% ttddft_1.out, tolnlines= 6, tolabs= 1.010e-02, tolrel= 4.000e-01 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = TDDFT #%% description = #%% N2 system. #%% Excited state computation, using LDA/TDLDA #%%