mirror of https://github.com/abinit/abinit.git
91 lines
3.5 KiB
Plaintext
91 lines
3.5 KiB
Plaintext
# O2 molecule in a big box
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# Computing the relaxed geometry using ionmov=1
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# and increasing the Kinetic Energy cut-off
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# each 10 steps
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#
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# The objective is to test the variables:
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# getvel : GET VEL from ...
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# getxcart : GET XCART from ...
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# getwfk : GET WFK from ...
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#
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# Atomic structure
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#-----------------
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xcart -1 0.0 0.0 # The starting values of the
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1 0.0 0.0 # atomic coordinates
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#Definition of the unit cell
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acell 10 10 10 # The keyword "acell" refers to the
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# lengths of the primitive vectors (in Bohr)
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#rprim 1 0 0 0 1 0 0 0 1 # This line, defining orthogonal primitive vectors,
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# is commented, because it is precisely the
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# default value of rprim
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#Definition of the atom types
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ntypat 1 # There is only one type of atom
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znucl 8 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, the only type is Hydrogen.
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#Definition of the atoms
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natom 2 # There are two atoms
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typat 1 1 # They both are of type 1, that is, Hydrogen
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# Structure optimization
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#-----------------------
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ionmov 1 # Molecular dynamics with viscosity
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ntime 10 # Maximum number of molecular dynamics time steps
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# DATASET configuration
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#----------------------
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ndtset 3
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#Definition of the planewave basis set
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ecut: 5 # Maximal kinetic energy cut-off, in Hartree
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ecut+ 5
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toldff 5.0d-5 # Will stop the SCF cycle when, twice in a row,
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# the difference between two consecutive evaluations of
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# forces differ by less than toldff (in Hartree/Bohr)
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#Definition of the k-point grid
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kptopt 0 # Enter the k points manually
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nkpt 1 # Only one k point is needed for isolated system,
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# taken by default to be 0.0 0.0 0.0
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#Definition of the SCF procedure
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nstep 15 # Maximal number of SCF cycles
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#toldfe is no more defined, as toldff is used above...
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diemac 2.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# Here, we follow the prescriptions for molecules
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# in a big box
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getxcart -1 # GET XCART from the last dataset (-1)
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getvel -1 # GET VEL from the last dataset (-1)
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getwfk -1 # GET WFK from the last dataset (-1)
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#Avoid printing densities
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prtden 0
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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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#%% t04.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -medium
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#%% psp_files = PseudosTM_pwteter/8o.pspnc
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Compute the bond length of the O2 molecule, increasing the ecut 10 Ha each 10 steps
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#%% This test pretends to show the use of getvel
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#%% It starts with the two atoms separated by 2 Bohr, move the atoms using ionmov=1
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#%% and each 10 move steps it increases the ecut but preserving the last positions (xcart)
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#%% taking the last wavefunction and taking the last values of the velocities.
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#%% topics = MolecularDynamics
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#%%<END TEST_INFO>
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