mirror of https://github.com/abinit/abinit.git
63 lines
2.2 KiB
Plaintext
63 lines
2.2 KiB
Plaintext
# Bulk jellium : computation of the total energy
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# (the agreement of the energies per particle with analytically calculated
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# values using the Teter-Pade functional form can be even better with a better
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# kpoint sampling...)
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jellslab 1
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#Definition of occupation numbers
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nband 9 occopt 4 tsmear 0.01
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#Definition of the datasets:
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# three tested Wigner-Seitz radii: 1.5, 2 (aluminum), 4
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#ndtset 3
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ndtset 1
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#acell1 3*5.5358 ngkpt1 3*16 slabwsrad1 1.5 slabzbeg1 0.0 slabzend1 5.5358
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acell1 3*5.5358 ngkpt1 3*8 slabwsrad1 1.5 slabzbeg1 0.0 slabzend1 5.5358
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#acell2 3*7.3811 ngkpt2 3*12 slabwsrad2 2.0 slabzbeg2 0.0 slabzend2 7.3811
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#acell3 3*14.7622 ngkpt3 3*6 slabwsrad3 4.0 slabzbeg3 0.0 slabzend3 14.7622
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#Definition of the atoms
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ntypat 1 # There is only one type of atom
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znucl 0 # This is the dummy atom with Z=0 and a local
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# pseudopotential equal to 0 everywhere
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natom 1 typat 1 xcart 0.0 0.0 0.0
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#Definition of the planewave basis set
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ecut 5.0 # Maximal kinetic energy cut-off, in Hartree
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#Exchange-correlation functional
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ixc 1 # LDA Teter Pade parametrization
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#Definition of the k-point grid: automatic generation
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nshiftk 1 shiftk 0.5 0.5 0.5
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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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prtden 0 prtwf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "dummy_atom"
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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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#%% t56.abo, tolnlines = 0, tolabs = 2.994e-13, tolrel = 1.001e+00
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = S. Caravati
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#%% keywords =
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#%% description =
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#%% Bulk jellium (the slab fills up the entire cell): computation of the total
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#%% energy. Tested 3 Wigner-Seitz radii: 1.5, 2 (~aluminum), 4. For each
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#%% Wigner-Seitz radius the energy per particle agrees with that analytically
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#%% calculated using the Teter-Pade functional form.
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#%% The number of k points has been much reduced, for the purpose of the automatic testing.
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#%%<END TEST_INFO>
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