# 8-atom Si cube, low ecut, k=(111)/4 (no symm) for relaxation tests. # forces are completely nutty with k=0 # Try MD with fixed atoms, with viscous damping # ABINIT, structural optimization input variables ionmov 1 # Molecular dynamics with viscosity natfix 7 # Number of atoms fixed iatfix 8 7 6 5 4 3 2 # Index of fix atoms dtion 350 # Time step for MD vis 400 # Viscosity term for ionmov==1 tolmxf 1.0d-5 # TOLerance on the MaXimal Force ntime 8 # Max number of time steps # Atomic structure acell 3*10.26311d0 natom 8 typat 8*1 xred .001000000000 .000000000000 .000000000000 .250000000000 .250000000000 .250000000000 .000000000000 .500000000000 .500000000000 .250000000000 .750000000000 .750000000000 .500000000000 .000000000000 .500000000000 .750000000000 .250000000000 .750000000000 .500000000000 .500000000000 .000000000000 .750000000000 .750000000000 .250000000000 rprim 1 0 0 0 1 0 0 0 1 znucl 14 # Other variables amu 28 diemac 12.0d0 ecut 2.99 enunit 2 intxc 1 densfor_pred 1 irdwfk 1 kptopt 0 kpt 1 1 1 -1 1 1 1 -1 1 1 1 -1 kptnrm 4 nband 16 nkpt 4 nline 3 nstep 5 nsym 1 ntypat 1 occ 16*2.0d0 occopt 0 prtgeo 4 tolwfr 1.0d-14 wtk 4*1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% input_prefix = t27o #%% test_chain = t27.abi, t28.abi, t29.abi #%% [files] #%% files_to_test = #%% t29.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00; #%% t29o_TIM8_GEO ,tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% move with natfix. #%% Output also GEO files #%% topics = MolecularDynamics #%%