mirror of https://github.com/abinit/abinit.git
60 lines
1.8 KiB
Plaintext
60 lines
1.8 KiB
Plaintext
# Thin jellium slab + adatom:
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# computation of the total energy and force
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#Definition of occupation numbers
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nband 3 occopt 4 tsmear 0.01
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# tested Wigner-Seitz radius: 2.56 (copper)
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jellslab 1
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slabwsrad 2.56
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slabzbeg 7.4
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slabzend 11.1
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acell 7.4 7.4 22.2 ngkpt 4 4 2
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#Definition of the atoms
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ntypat 1 znucl 11 # There is only one type of atom: Na
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natom 1 typat 1 ndtset 3
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xcart1 0.0 0.0 4.11628
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xcart2 0.0 0.0 3.98398
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xcart3 0.0 0.0 3.85168
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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 30 # 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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diemix 0.7 diemac 7.0
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prtwf 0 prtden 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/11na.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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#%% t59.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 3
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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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#%% Jellium thin slab with Wigner-Seitz radius=2.56 (~copper) + 1 Na adatom.
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#%% Computation of the total energy at the Na equilibrium distance from the
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#%% jellium edge and two other ones, slightly farther and slightly closer.
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#%% The total energies should indicate as more stable the equilibrium distance.
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#%% The number of k points has been much reduced
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#%%<END TEST_INFO>
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