# ============================================================= # === H2 molecule: PIMD simulation with Langevin thermostat === # === Test restart with HIST.nc file === # === Test linear constraint === # ============================================================= # Restart managment (read HIST.nc file) restartxf -1 # PIMD parameters imgmov 9 # PIMD with Langevin thermostat nimage 5 # Trotter number dynimage 5*1 # All images can move ntimimage 5 # Number of (real) time steps dtion 10 # Time step pitransform 0 # Normal mode transformation mdtemp 600 300 # Start and final temperature irandom 1 # Random number generator (deterministic for testing purposes) vis 2.0d-04 # Viscosity: chosen large here to thermalize more rapidly the trajectory prtvolimg 2 # Printing volume # Linear constraint for PIMD pimd_constraint 1 nconeq 1 natcon 2 iatcon 1 4 wtatcon 0.1 -3 0.55 1.0 -0.2 0.0 # z(H1)=z(H2) # Atoms and geometry acell 8.0 8.0 11.0 # Box size natom 6 ntypat 1 typat 6*1 znucl 1 amu 1 xcart # Initial positions -1.3219886799E-02 0.0 0.0 7.6321988680E-01 0.0 0.0 -1.3219886799E-02 0.0 2.0 7.6321988680E-01 0.0 2.0 -1.3219886799E-02 0.0 4.0 7.6321988680E-01 0.0 4.0 Angstrom nband 3 occopt 1 nsym 1 # No symmetry (molecular dynamics) pawovlp 15. # Allow for PAW overlap (testing) # Plane-wave cut-off ecut 10.0 pawecutdg 20.0 #SCF cycle nstep 25 toldff 5.0d-06 #Gamma point only kptopt 1 ngkpt 1 1 1 nshiftk 1 shiftk 0.0 0.0 0.0 # I/O parameters prtwf 0 prtden 0 pp_dirpath "$ABI_PSPDIR" pseudos "H.LDA-PW-paw.abinit" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t05.out, tolnlines = 140, tolabs = 2.e-5, tolrel = 5.e-2 #%% extra_inputs = t05o_HIST.nc #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = M. Torrent #%% keywords = PAW, PIMD #%% description = H2 molecule: PIMD simulation with Langevin thermostat. Test of restart with HIST.nc file. Test of linear constraint. #%%