mirror of https://github.com/abinit/abinit.git
80 lines
2.1 KiB
Plaintext
80 lines
2.1 KiB
Plaintext
# =============================================================
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# === H2 molecule: PIMD simulation with Langevin thermostat ===
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# === Test restart with HIST.nc file ===
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# === Test linear constraint ===
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# =============================================================
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# Restart managment (read HIST.nc file)
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restartxf -1
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# PIMD parameters
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imgmov 9 # PIMD with Langevin thermostat
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nimage 5 # Trotter number
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dynimage 5*1 # All images can move
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ntimimage 5 # Number of (real) time steps
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dtion 10 # Time step
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pitransform 0 # Normal mode transformation
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mdtemp 600 300 # Start and final temperature
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irandom 1 # Random number generator (deterministic for testing purposes)
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vis 2.0d-04 # Viscosity: chosen large here to thermalize more rapidly the trajectory
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prtvolimg 2 # Printing volume
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# Linear constraint for PIMD
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pimd_constraint 1
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nconeq 1 natcon 2 iatcon 1 4
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wtatcon 0.1 -3 0.55 1.0 -0.2 0.0 # z(H1)=z(H2)
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# Atoms and geometry
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acell 8.0 8.0 11.0 # Box size
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natom 6 ntypat 1
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typat 6*1
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znucl 1 amu 1
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xcart # Initial positions
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-1.3219886799E-02 0.0 0.0
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7.6321988680E-01 0.0 0.0
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-1.3219886799E-02 0.0 2.0
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7.6321988680E-01 0.0 2.0
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-1.3219886799E-02 0.0 4.0
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7.6321988680E-01 0.0 4.0
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Angstrom
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nband 3 occopt 1
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nsym 1 # No symmetry (molecular dynamics)
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#pawovlp 15. # Allow for PAW overlap (testing)
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pawovlp 9.5 # Allow for PAW overlap (testing)
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# Plane-wave cut-off
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ecut 10.0
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pawecutdg 20.0
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#SCF cycle
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nstep 25
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toldff 5.0d-06
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#Gamma point only
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kptopt 1
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ngkpt 1 1 1
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nshiftk 1
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shiftk 0.0 0.0 0.0
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# I/O parameters
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prtwf 0 prtden 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "H.LDA-PW-paw.abinit"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t05.abo, tolnlines = 140, tolabs = 2.e-5, tolrel = 5.e-2
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#%% extra_inputs = t05o_HIST.nc
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW, PIMD
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#%% description = H2 molecule: PIMD simulation with Langevin thermostat. Test of restart with HIST.nc file. Test of linear constraint.
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#%%<END TEST_INFO>
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