# test of constrained (i.e. projected) forces - two molecules in a box, with the # sum of their relative separations constrained to 8.0 # Test prepared by Steve Erwin # Atomic structure #----------------- # "molecule A" is atom5+atom6, with separation initially 4.0 # "molecule B" is atom7+atom8, with separation initially 4.0 acell 5 30 5 rprim 1 0 0 0 1 0 0 0 1 ntypat 1 znucl 14 typat 8*1 natom 8 xcart 0 10.0 0 0 13.0 0 0 16.0 0 0 19.0 0 0 -6.0 0 0 -2.0 0 0 6.5 0 0 2.5 0 # Structure optimization #----------------------- ionmov 1 # Molecular dynamics with viscosity tolmxf 1d-3 toldff 1d-5 dtion 350 vis 100 # the following atomic motion algorithms work with the constraints #ionmov 2 tolmxf 1d-2 toldff 1d-3 #ionmov 3 tolmxf 1d-2 toldff 1d-3 #ionmov 6 tolmxf 1d-2 toldff 1d-3 dtion 350 ntime 10 natfix 4 iatfix 1 2 3 4 # Other variables #---------------- kptopt 0 nkpt 1 kpt 3*0 wtk 1 # diemac 10 # diemix 0.5 nline 6 ecut 3 nband 20 occopt 3 tsmear 0.04 # to ensure good portability of the test nstep 100 nconeq 1 # one constraint equation natcon 4 # four atoms are constrained iatcon 5 6 7 8 # atom indices for constraints wtatcon 0 -1 0 0 +1 0 0 +1 0 0 -1 0 # constraint coefficients prtvol 10 # tells 'constrf.F90' to write forces and projected forces pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t40.out, tolnlines = 7, tolabs = 1.1e-03, tolrel = 5.0e-04, fld_options = -easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = S. Erwin #%% keywords = #%% description = #%% 8 atoms of Si in an elongated box. #%% 4 of them are fixed, while atoms 5 and 6 #%% and 7 and 8 are grouped by pair, such as #%% the sum of their relative separations along y is constrained to 8.0 . #%% This is a crazy constraint, just to show that it can be done ! #%% topics = GeoOpt, MolecularDynamics #%%