mirror of https://github.com/abinit/abinit.git
86 lines
3.7 KiB
Plaintext
86 lines
3.7 KiB
Plaintext
# Crystalline silicon : computation of the total energy
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# Convergence with respect to the number of k points.
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ndtset 4
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#Definition of the unit cell
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acell 3*10.18 # This is equivalent to 10.18 10.18 10.18
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rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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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 14 # 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 Silicon.
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pp_dirpath "$ABI_PSPDIR" # This is the path to the directory were
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# pseudopotentials for tests are stored
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Si.psp8"
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# Name and location of the pseudopotential
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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, Silicon.
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xred # This keyword indicate that the location of the atoms
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# will follow, one triplet of number for each atom
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0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
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1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 2.
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#Definition of the planewave basis set
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ecut 12.0 # Maximal kinetic energy cut-off, in Hartree
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#Definition of the k-point grid
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kptopt 1 # Option for the automatic generation of k points, taking
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# into account the symmetry
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nshiftk 4
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shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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# NOTE that the same grids (see ngkpt below) can be generated with only one shift, and a clever choice of the
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# reciprocal space basis vectors, thanks to the use of ithe input variable kptrlatt instead of ngkpt.
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# Actually the echo of such input k point gris by ABINITT will indeed rely on only one shiftk vector, and the use of kptrlatt.
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# Still, the input and output k point grids are entirely equivalent.
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ngkpt1 2 2 2 # Definition of the different grids
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ngkpt2 4 4 4
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ngkpt3 6 6 6
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ngkpt4 8 8 8
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getwfk -1 # This is to speed up the calculation, by restarting
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# from previous wavefunctions, transferred from the old
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# to the new k-points.
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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 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 12.0 # 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 prescription for bulk silicon.
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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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#%% tbase3_3.abo, tolnlines= 2, tolabs= 1.0e-8, tolrel= 3.0e-9
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#%% [paral_info]
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#%% max_nprocs = 4
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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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#%% Crystalline silicon : computation of the total energy
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#%% Convergence with respect to the number of k points.
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#%%<END TEST_INFO>
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