mirror of https://github.com/abinit/abinit.git
106 lines
3.4 KiB
Plaintext
106 lines
3.4 KiB
Plaintext
# Crystalline silicon
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# Computation of the non-self-consistent kinetic energy,
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# from a fixed density, but with a different number of k points
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ndtset 5
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#First dataset
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ngkpt1 2 2 2
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toldfe1 1.0d-8
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#Second dataset Should reproduce the same energies as in dataset 1
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iscf2 -3
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getden2 1
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ngkpt2 2 2 2
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tolwfr2 1.0d-14
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#Third dataset ngkpt is changed
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iscf3 -3
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getden3 1
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ngkpt3 4 4 4
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tolwfr3 1.0d-14
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prtwf3 1
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#Fourth dataset ngkpt is still different. Read WFK from third dataset to speed up the computation
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iscf4 -3
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getden4 1
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getwfk4 3
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ngkpt4 6 6 6
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tolwfr4 1.0d-14
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#Fifth dataset Another way to get the non-self-consistent kinetic energy
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getden5 1
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getwfk5 3
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ngkpt5 4 4 4
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nstep5 1
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nnsclo5 10
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tolwfr5 1.0d-14
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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 # In tutorials 1 and 2, these primitive vectors
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0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
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0.5 0.5 0.0 # that is, the default.
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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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#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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# Note the use of fractions (remember the limited
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# interpreter capabilities of ABINIT)
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#Definition of the planewave basis set
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ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
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#Definition of the k-point grid
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ngkpt 2 2 2 # This is a 2x2x2 grid based on the primitive vectors
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nshiftk 4 # of the reciprocal space (that form a BCC lattice !),
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# repeated four times, with different shifts :
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shiftk 0.5 0.5 0.5
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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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# In cartesian coordinates, this grid is simple cubic, and
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# actually corresponds to the
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# so-called 4x4x4 Monkhorst-Pack grid
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#Definition of the SCF procedure
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nstep 12 # Maximal number of SCF cycles or non-self-consistent optimisations
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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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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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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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#%% t60.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% nprocs_to_test =
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#%% max_nprocs = 2
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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
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#%% Computation of the non-self-consistent kinetic energy at fixed density.
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#%%<END TEST_INFO>
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