mirror of https://github.com/abinit/abinit.git
95 lines
4.6 KiB
Plaintext
95 lines
4.6 KiB
Plaintext
# H2 molecule in a big box
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#
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# This file to optimize the H2 bond length, compute the associated total
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# energy, then to compute the total energy of the isolated H atom.
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# Here, a double loop has been used.
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#
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ndtset 12 udtset 6 2
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#Definition of the unit cell and ecut,
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#for which one will have to make a convergence study
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acell 10 10 10
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ecut:? 10 ecut+? 5
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#First dataset : find the optimal bond length of H2, and associated total energy
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natom?1 2 # There are two atoms
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ionmov?1 2 # Use the modified Broyden algorithm
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ntime?1 10 # Maximum number of Broyden "timesteps"
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tolmxf?1 5.0d-4 # Stopping criterion for the geometry optimization : when
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# the residual forces are less than tolmxf, the Broyden
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# algorithm can stop
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xcart?1 -0.7 0.0 0.0 # The starting values of the
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0.7 0.0 0.0 # atomic coordinates
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toldff?1 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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nband?1 1 # Just one band
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#Second dataset : get the total energy of the isolated atom
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natom?2 1 # There is one atom
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nsppol?2 2 # Spin-polarized calculation
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occopt?2 2 # Allow occupation numbers to be set by hand
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nband?2 1 1 # Number of bands for spin up and spin down
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occ?2 1.0 0.0 # Occupation numbers for spin up state and spin down state.
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toldfe?2 1.0d-6 # Will stop the SCF cycles when, twice in a row,
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# the difference between two consecutive evaluations
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# of total energy differ by less than toldfe (in Hartree)
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# This value is way too large for most realistic studies of materials
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xcart?2 0.0 0.0 0.0 # The atom is located at the origin
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spinat?2 0.0 0.0 1.0 # Initialisation of spin
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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 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 1 # The keyword "znucl" refers to the atomic number of the possible type(s) of atom.
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# Here, the only type is Hydrogen. The pseudopotential(s)
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# mentioned after the keyword "pseudos" should correspond to this type of atom.
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pp_dirpath "$ABI_PSPDIR" # This is the path to the directory were pseudopotentials for tests are stored
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pseudos "Psdj_nc_sr_04_pw_std_psp8/H.psp8" # Name and location of the pseudopotential
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# This pseudopotential comes from the pseudodojo site http://www.pseudo-dojo.org/ (NC SR LDA standard),
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# and was generated using the LDA exchange-correlation functional (PW=Perdew-Wang, ixc=-1012).
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# By default, abinit uses the same exchange-correlation functional than the one of the input pseudopotential(s)
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#Definition of the atoms
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typat 1 1 # For the first dataset, both numbers will be read,
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# while for the second dataset, only one number will be read
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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 10 # 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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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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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#%% tbase2_2.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options=-medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords =
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#%% description =
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#%% H2 molecule in a big box
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#%% This file to optimize the H2 bond length, compute the associated total
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#%% energy, then to compute the total energy of the isolated H atom.
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#%% Here, a double loop has been used.
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#%%<END TEST_INFO>
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