#test the time integration algorithm of Blanes and Moan #SRKNa14 # #In order to have a comparison between this algorithm and that of Verlet, #uncomment the commented input lines, comment jdtset and increase ndtset # to 2. ndtset 1 jdtset 2 acell 3*9.000 ecut 12.0 ecutsm 1. enunit 2 ionmov1 6 ionmov2 14 dtion1 50 dtion2 1500 ntime1 240 #ntime2 8 ntime2 1 kptopt 1 #ngkpt 4 4 4 ngkpt 1 1 1 natom 4 nband 13 nline 5 nstep 30 occopt 7 tsmear 0.06 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 toldff 1.0d-7 typat 4*1 znucl 13.0 xred 0.009 0.002 0.0008 0.51 0.507 0.00002 0.50 0.02 0.503 0.001 0.504 0.500004 vel 3.0e-5 3.0e-5 3.0e-5 -1.0e-5 1.0e-5 -2.0e-5 2.5e-5 -6.5e-5 0.5e-5 -4.5e-5 2.5e-5 -1.5e-5 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/13al.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t03.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% uses ionmov 14 : a 14-step time integration by Blanes and Moan. #%% topics = MolecularDynamics #%%