mirror of https://github.com/abinit/abinit.git
59 lines
1.7 KiB
Plaintext
59 lines
1.7 KiB
Plaintext
# Thin jellium slab: computation of the total energy
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# Slabs + vacuum (50 / 50 )
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#Definition of occupation numbers
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nband 8 occopt 4 tsmear 0.01
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#Definition of the datasets:
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# tested Wigner-Seitz radius: 4
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jellslab 1
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slabwsrad 4.0
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slabzbeg 0.0000
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slabzend 14.7622
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acell 14.7622 14.7622 29.5244
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ngkpt 2 2 2 #The number of k points is too small, but OK for testing
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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 pseudopotential
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# equal to 0 everywhere, useful for clean jellium calculation
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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 20 # 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 "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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#%% t57.abo, tolnlines = 0, tolabs = 3.280e-11, tolrel = 9.540e-13
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#%% [paral_info]
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#%% max_nprocs = 1
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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 slab (50 jellium/ 50 vacuum) with Wigner-Seitz radius=4.
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#%% Computation of the total energy
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#%% The number of k points has been much reduced
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#%%<END TEST_INFO>
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