# ---------------------------------------------------------------------------------- nstep 0 ecut 10.0 pawecutdg 15.0 tolwfr 1.0d-15 ##### PHYSICAL PARAMETERS natom 5 ntypat 3 typat 1 2 3 3 3 znucl 23.0 38.0 8.0 # V Sr O*3 xred 0.00 0.00 0.00 #vectors (X) of atom positions in REDuced coordinates 0.50 0.50 0.50 0.50 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 acell 3*7.2605 rprim 1.0 0.0 0.0 #Real space PRIMitive translations 0.0 1.0 0.0 0.0 0.0 1.0 ngkpt 1 1 1 supercell_latt 2 2 2 prtebands 0 pp_dirpath "$ABI_PSPDIR" pseudos "23v.paw, 38sr.paw, 8o.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t94.out, tolnlines= 0, tolabs= 1e-6, tolrel= 1e-12, fld_options = -medium #%% [shell] #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = PAW, LDA #%% authors = F. Ricci #%% description = test supercell_latt construction #%%