mirror of https://github.com/abinit/abinit.git
80 lines
3.9 KiB
Plaintext
80 lines
3.9 KiB
Plaintext
# H2 molecule in a big box
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#
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# This file to compute the total energy and forces as a function
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# of the interatomic distance
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#Define the different datasets
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ndtset 21 # 21 datasets
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xcart: -0.5 0.0 0.0 # The starting values of the
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0.5 0.0 0.0 # atomic coordinates
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xcart+ -0.025 0.0 0.0 # The increment of xcart from one dataset to the other
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0.025 0.0 0.0 #
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getwfk -1 # Will use the converged wavefunction from the
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# previous dataset to start the new dataset computation
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nband 1 # Only one band is occupied. In order to get the energy,
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# there is no need to compute more than one band.
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#-------------------------------------------------------------------------------
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#The rest of this file is similar to the tbase1_1.in file, except
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#that xcart has been moved above ...
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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 default value of rprim
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#Definition of the atom types and pseudopotentials
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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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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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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 10.0 # Maximal plane-wave kinetic energy cut-off, in Hartree
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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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#Parameters for the SCF procedure
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nstep 10 # Maximal number of SCF cycles
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toldfe 1.0d-6 # Will stop when, twice in a row, the difference
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# between two consecutive evaluations of total energy
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# 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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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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#%% tbase1_2.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
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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 compute the total energy and forces as a function
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#%% of the interatomic distance
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#%%<END TEST_INFO>
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