# Test for ionmov = 24 velocity verlet MD # bcc Fe, low ecut, coars kpt grid chksymtnons 0 natom 2 ntypat 1 znucl 26 typat 2*1 acell 3*5.42 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 xred 0.0 0.0 0.0 0.5 0.55 0.52 prtden 0 iscf 7 toldfe 1.0d-10 nband 20 ecut 20.0 tsmear 0.01 occopt 3 ionmov 24 dtion 10 ntime 10 kptopt 1 ngkpt 2 2 2 nshiftk 1 shiftk 0.0 0.0 0.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/26fe.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t12.in #%% [files] #%% files_to_test = #%% t12.out, tolnlines = 4, tolabs = 0.001, tolrel = 0.001, fld_options = -easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = S. PROKHORENKO #%% keywords = MD #%% description = #%% Simple test of velocity verlet integrator #%% topics = MolecularDynamics #%%