mirror of https://github.com/abinit/abinit.git
78 lines
3.0 KiB
Plaintext
78 lines
3.0 KiB
Plaintext
# Computation of the electric field gradient at the atomic sites in stishovite
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# Stishovite is a polymorph of SiO2 and has the rutile structure.
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# Computation of EFG requires the use of PAW, Norm-conserving pseudopotentials are
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# not appropriate for this calculation.
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# here are the two variables needed to trigger computation of the field gradient
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nucefg 2 # NUClear properties EFG, value of 2 means to also print its components
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quadmom 0.0 -0.02558 # quadrupole moments of the nuclei (Si-29, O-17 here)
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# so that couplings as measured in NMR or NQR are also
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# reported, in MHz frequency units
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#Definition of the unit cell
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# stishovite has a primitive tetragonal cell, so two sides are equal,
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# the third different, and the angles all 90 degrees
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acell 8.0298189198E+00 8.0298189198E+00 5.1240093322E+00 Bohr
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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#Definition of the atom types and pseudopotentials
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ntypat 2 # two types of atoms
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znucl 14 8 # atomic number of atoms, will be cross checked against pseudopotential files
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# here Silicon (14) and Oxygen (8). Pseudopotentials must be listed in this order.
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# this order defines type 1 as silicon, type 2 as oxygen
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pp_dirpath "$ABI_PSPDIR" # pseudopotential directory
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pseudos "Si.GGA-PBE-rpaw-1.55.abinit, O.GGA-PBE-rpaw-1.45.abinit"
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#Definition of the atoms
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natom 6 # 6 atoms in the unit cell
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typat 1 1 2 2 2 2 # atoms listed as silicons, then oxygens
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# next are the 6 atomic positions, in order of typat (silicon, then oxygen)
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# xred gives them in units of the cell translation vectors, as is commonly
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# done in crystallography
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xred 3.1301524738E-20 1.2463357829E-20 -8.3403774579E-17
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5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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3.0660149474E-01 3.0660149474E-01 -8.3403774579E-17
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8.0660149474E-01 1.9339850526E-01 5.0000000000E-01
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1.9339850526E-01 8.0660149474E-01 5.0000000000E-01
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6.9339850526E-01 6.9339850526E-01 -8.3403774579E-17
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 15 # plane wave cutoff energy, always need to check convergence of ecut in real runs
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pawecutdg 20 # cutoff energy for PAW fine grid
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ngkpt 8 8 6 # Parameters of Monkhorst-Pack kpoint grid. Convergence should be checked for
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# this parameter as well.
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#Parameters for the SCF procedure
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nstep 10
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tolvrs 1.0D-18
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# suppress printing of density, wavefunctions, etc for this tutorial
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prtden 0
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prtwf 0
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prteig 0
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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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#%% tnuc_1.abo, tolnlines= 12, tolabs= 1.2e-8 , tolrel= 3.0e-3
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = J. Zwanziger
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#%% keywords = PAW
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#%% description =
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#%% topics = EFG, SmartSymm
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#%%<END TEST_INFO>
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