mirror of https://github.com/abinit/abinit.git
91 lines
3.2 KiB
Plaintext
91 lines
3.2 KiB
Plaintext
# Crystalline aluminum : conventional cell, comparison with the primitive cell results
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ndtset 4
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chkprim 0
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#Definition of the k-point grid
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ngkpt 3*2 # This is a 2x2x2 grid, based on the conventional cell vectors
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nshiftk 1 shiftk 0.0 0.0 0.0
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#k-point downsampling for Fock operator
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fockdownsampling 3*2
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nstep 15 # Maximal number of SCF cycles
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toldfe 1.0d-8 # Will stop when, twice in a row, the difference
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#DATASET 1 LDA (the pseudopotential for Al is with LDA)
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#DATASET 2 HSE06
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ixc2 -428
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getwfk2 1
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#DATASET 3 PBE0
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ixc3 41
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getwfk3 2
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#DATASET 4 HSE03
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ixc4 -427
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getwfk4 1
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#Definition of occupation numbers
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occopt 7
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tsmear 0.04
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#Definition of the unit cell
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acell 3*7.60 # This is equivalent to 7.60 7.60 7.60
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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 13 # 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 Aluminum
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#Definition of the atoms
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natom 4 # There is only one atom per cell
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typat 4*1 # This atom is of type 1, that is, Aluminum
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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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0.0 0.5 0.5
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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 planewave basis set
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ecut 6.0 # Maximal kinetic energy cut-off, in Hartree
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/13al.pspgth"
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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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#%% t73.abo, tolnlines= 0, tolabs= 0.0e-00, tolrel= 0.0e-00
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#%% [paral_info]
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#%% max_nprocs = 4
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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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#%% Crystalline aluminum, conventional cell. Test of downsampling for HSE06, PBE0, HSE03.
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#%% 2x2x2 for the k point grid in the FBZ
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#%% 1x1x1 for the k point grid for the Fock operator in the FBZ
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#%% The results can be directly compared with those of the test libxc#72, which use
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#%% a primitive cell, instead of the conventional one here.
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#%% The k point sampling (and down sampling) perfectly match.
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#%% The observed difference is only due to the differing xc correlation real space sampling.
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#%% Of course, the total energy from the present test is to be divided by 4, to find a total energy per atom.
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#%% The results are, in Ha/atom (present test for conventional cell / previous for primitive cell / difference):
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#%% LDA -2.075 716 / -2.075 718 / 0.000 002
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#%% HSE06 -2.095 513 / -2.095 539 / 0.000 026
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#%% PBE0 -2.081 192 / -2.081 193 / 0.000 001
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#%% HSE03 -2.123 089 / -2.123 117 / 0.000 028
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#%% The real space grid sampling cannot appear at the level of the Fock operator,
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#%% that is completely formulated in reciprocal space. The real space functional
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#%% from HSE06 and HSE03 is apparently more affected by the real space sampling than
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#%% the one from LDA and PBE0 ...
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#%%<END TEST_INFO>
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