# H2 molecule, in a somewhat small box. # Computation of transition path between two local minima of the geometry space, using the CI-NEB method. ntimimage 15 nimage 7 imgmov 5 chksymbreak 0 fxcartfactor 5.0 tolimg 1.d-5 dynimage 0 5*1 0 # Will do relaxation only for the four internal images natfix 1 iatfix 1 xcart 3*0d0 3*0.766911 xcart_lastimg 3*0d0 2.233089 2*0.766911 #Common data acell 3*3.0d0 ecut 15.0d0 ecutsm 0.5d0 natom 2 nband 1 nstep 20 ntypat 2 toldff 2.0d-6 typat 1 2 # Treat the two atoms as inequivalent, in order ot be able to fix the position of one of them, and not the other. znucl 1 1 kptopt 1 ngkpt 4 4 4 #This is to save memory and prevent density history storage densfor_pred 1 mep_solver 0 mep_mxstep 100. neb_algo 2 neb_spring 2*0.1 cineb_start 7 pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter" pseudos "1h.pspnc, 1h.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t29.abo, tolnlines = 1, tolabs = 1.1e-6, tolrel = 2.0e-8, fld_options = -medium #%% [paral_info] #%% max_nprocs = 20 #%% [extra_info] #%% authors = Unknown #%% keywords = NEB #%% description = #%% Hydrogen diatomic molecule in a cell, close to BCC #%% Test the CI-NEB method : 7 images, exploring the transition #%% path. Use the climbing image method to refine the position of the saddle point. #%% Except the number of images, similar to test 22 (but with NEB). #%% topics = TransPath #%%