# Silicon diatomic molecule for test calculations # Exp bond=4.244 bohr; freq=511 cm^-1 (?) = 15.3e12 Hz. # Binggeli reports that large box (18 on side) needed to get physical answers. # Allow relaxation using damped MD. Make time step about 1/4 period. # Viscosity "vis" is wild guess. # ABINIT, structural optimization input variables ionmov 1 # Molecular dynamics with viscosity dtion 675. # Time step vis 300 # Viscosity term for ionmov==1 tolmxf 1.0d-4 # TOLerance on the MaXimal Force ntime 10 # Max number of time steps # Atomic structure acell 12 8 8 natom 2 typat 2*1 xcart -2.122 0 0 2.122 0 0 znucl 14.0 ntypat 1 rprim 1 0 0 0 1 0 0 0 1 # Other variables amu 28 diemac 1.0d0 diemix 0.333333333333d0 ecut 7.0 enunit 2 intxc 1 densfor_pred 1 irdwfk 1 kptopt 0 kpt 3*0 nband 5 3 nkpt 1 nline 3 nsppol 2 nstep 20 nsym 1 occ 8*1 occopt 2 prtvol 10 timopt -1 tolwfr 1.0d-13 wtk 1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% input_prefix = t20o #%% test_chain = t17.abi, t19.abi, t20.abi, t21.abi, t23.abi #%% [files] #%% files_to_test = #%% t21.abo, tolnlines = 2, tolabs = 1e-14, tolrel = 1.e-14 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% 21. Conduct same relaxation but use ionmov=1 (molecular dynamics). #%% topics = MolecularDynamics #%%