#Silicon interstitial in a conventional cell -> 9 atoms total #Perform a geometry optimization with the FIRE algorithm boxcutmin 1.5 prtpot 0 prtvxc 0 prtvha 0 #I/O options: prtden 0 #Do not write density file prtwf 0 #Do not write wavefunctions #Geometry optimization ntime 12 ionmov 15 dtion 0.03 !toldfe 1.0d-6 tolrff 1.0e-2 tolmxf 1.0e-4 nnsclo 1 optforces 2 nstep 30 #number of steps in SCF # k-point sampling istwfk *1 kptopt 1 #Automatically get k-points in a Monkhorst-Pack scheme ngkpt 1 1 1 #Grid-size of k-points nshiftk 1 #Apply one shift shiftk 0.5 0.5 0.5 #Shift enunit 1 #Definition of the planewave basis set ecut 12.0 #hartrees ecutsm 0.5 #Definition of the lattice parameters: acell 3*10.261200 rprim 1.01 0.01 0.01 -0.02 1.02 0.01 0.00 0.01 0.99 #Definition of the atom types ntypat 1 #one type of atoms znucl 14 #atomic number natom 9 #number of atoms typat *1 #atom type for each atom xred 0.00 0.00 0.00 0.149 0.151 0.35 0.352 0.350 0.35 0.00 0.50 0.50 0.25 0.75 0.75 0.50 0.00 0.50 0.75 0.25 0.75 0.50 0.50 0.00 0.75 0.75 0.25 pp_dirpath "$ABI_PSPDIR" pseudos "14si.psp" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t17.abo, tolnlines =0, tolabs =1.1e-11, tolrel = 2.0e-12, fld_options=-medium ; #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = X. He #%% keywords = NC #%% description = Geometry optimization with FIRE (ionmov 15) #%%