mirror of https://github.com/abinit/abinit.git
108 lines
3.3 KiB
Plaintext
108 lines
3.3 KiB
Plaintext
# Crystalline aluminum : computation of the total energy
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#
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# Determination of the STM density profile of aluminum :
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# convergence with respect to the number of vacuum layers.
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# Also, band-by-band decomposition of the STM density profile
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ndtset 4
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#GD calculation
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tolwfr1 1.0d-12
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#Features needed for the STM charge density : negative bias, DS2, probe unoccupied states
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getwfk2 1
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prtstm2 1
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stmbias2 -2.0 eV # Might have been given in Ha, but the eV units are more common
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nstep2 1
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tolwfr2 1.0d-6
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#Features needed for the STM charge density : positive bias, DS3, probe occupied states
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getwfk3 1
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prtstm3 1
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stmbias3 2.0 eV # Might have been given in Ha, but the eV units are more common
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nstep3 1
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tolwfr3 1.0d-6
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#Features needed for the band-by-band decomposition of STM charge density :
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# positive bias, DS4, probe occupied states, only band 6 using prtstm -6 (proceed similarly for other bands)
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getwfk4 1
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prtstm4 -6
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stmbias4 2.0 eV # Might have been given in Ha, but the eV units are more common
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nstep4 1
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tolwfr4 1.0d-6
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#Definition of the unit cell
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acell 3*7.50559090E+00 # Lattice parameters of bulk aluminum
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rprim 0.5 -0.5 0.0
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0.5 0.5 0.0
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0.0 0.0 3.5
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natom 5 # Five atoms per cell: five aluminum layers and some vacuum
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#SCF preconditioner
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iprcel 45
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#Definition of occupation numbers
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occopt 7
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tsmear 0.02
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nband 15
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#Definition of the k-point grid
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kptopt 1 # Option for the automatic generation of k points, taking
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# into account the symmetry
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ngkpt 4 4 1
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nshiftk 2
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shiftk 0.5 0.0 0.0
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0.0 0.5 0.0
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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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typat 1 1 1 1 1 # All possible atoms are type 1.
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xcart 0.0000000000E+00 0.0000000000E+00 -1.9178364109E-01
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0.0000000000E+00 3.7527954500E+00 3.6406305401E+00
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0.0000000000E+00 0.0000000000E+00 7.5055909000E+00
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0.0000000000E+00 3.7527954500E+00 1.1370551260E+01
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0.0000000000E+00 0.0000000000E+00 1.5202965441E+01
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chksymtnons 0
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#Exchange-correlation functional
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ixc 1 # LDA Teter Pade parametrization
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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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#Definition of the SCF procedure
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nstep 15 # Maximal number of SCF cycles
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#Various entries
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prtden 0 # Do not print density
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.fhi"
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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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#%% t46.abo, tolnlines = 14, tolabs = 2.000e-09, tolrel = 1.000e-06, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 6
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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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#%% 5-atom Al slab, with three vacuum layers.
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#%% First, converge the wavefunctions, then compute the
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#%% STM charge density below and above the Fermi energy, within a 2eV range.
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#%% Also compute band-by-band decomposition of STM charge density below the Fermi energy, within a 2eV range.
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#%% topics = STM
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#%%<END TEST_INFO>
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