# Rhombohedral Bi treated as a metal ; 2 special points # Relax six different images (with different acell parameters) # using the steepest-descent algorithm #Test also a path (of images) divided into segments ntimimage 15 nimage 6 imgmov 1 fxcartfactor 10.0 tolimg 1.d-5 prtvolimg 0 acell 3*9.0d0 ! Starting point acell_3img 3*10.0d0 ! Intermediate point acell_lastimg 3*11.0d0 ! End point dilatmx 1.25 chkdilatmx 0 xred 3*0.200d0 3*-0.200d0 chkprim 0 #Common data ndtset 1 angdeg 3*57.25d0 ecut 2.0d0 kptopt 1 natom 2 nband 6 ngkpt 2 2 2 nstep 20 ntypat 1 occopt 4 toldff 1.0d-7 tsmear 0.02d0 typat 1 1 znucl 83.0 #This is to save memory and prevent density history storage densfor_pred 1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/83bi.5.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t21.out, tolnlines = 25, tolabs = 5.e-6, tolrel = 1.0e-3, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Bismuth, rhombohedral, two atoms per unit cell #%% Scalar relativistic. #%% Relax four different images, using the steepest descent algorithm. #%%