mirror of https://github.com/abinit/abinit.git
95 lines
4.0 KiB
Plaintext
95 lines
4.0 KiB
Plaintext
# Input for PAW2 tutorial
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# Nickel ferromagnetic fcc structure
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# Testing ecut convergence
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#Define the different datasets
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#ndtset 7 # 7 datasets. Uncomment this line for the tutorial
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ndtset 1 # 1 datasets. Comment this line for the tutorial
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acell: 3*3.5150 angstrom # The starting values of the cell parameters
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acell+ 3*0.0025 angstrom # The increment of acell from one dataset to the other
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getwfk -1 # The starting wave-functions are those of the previous dataset
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#-------------------------------------------------------------------------------
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#The rest of this file defines the parameters cmmon to all datasets
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#Definition of the unit cell
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acell 3*3.52 angstrom # Lengths of the primitive vectors (angstrom)
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rprim # 3 orthogonal primitive vectors (FCC lattice)
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0.0 1/2 1/2
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1/2 0.0 1/2
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1/2 1/2 0.0
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nsym 0 # Automatic detection of symetries
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#Definition of the atom types and pseudopotentials
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ntypat 1 # There is only one type of atom
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znucl 28 # Atomic number of the possible type(s) of atom. Here Nickel.
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pp_dirpath "$ABI_PSPDIR" # Path to the directory were
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# pseudopotentials for tests are stored
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pseudos "Ni.PBE-paw.rrkj.xml" # Name and location of the pseudopotential
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#Definition of the atoms
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natom 1 # There is one atom
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typat 1 # It is of type 1, that is, Nickel
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xred # Location of the atom:
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0.0 0.0 0.0 # Triplet giving the reduced coordinates of atom
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#Definition of bands and occupation numbers
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nband 12 # Compute 12 bands
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nsppol 2 # We perform a spin-polarized calculations (nickel is magnetic)
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spinat 0. 0. 4. # Initial spin for the atom (high value to "push" the calculation)
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occopt 7 # Automatic generation of occupation numbers, as a metal
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tsmear 0.0075 # Smearing temperature for the metallic occupation scheme (Hartree)
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 15.0 # Maximal plane-wave kinetic energy cut-off, in Hartree (not used here)
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pawecutdg 40. # Max. plane-wave kinetic energy cut-off, in Ha, for the PAW double grid
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ecutsm 0.5 # Introduce a smooth PW cutoff within an 0.5 Ha region
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kptopt 1 # Automatic generation of k points, taking into account the symmetry
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ngkpt 8 8 8 # This is a 8x8x8 grid based on the primitive vectors
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nshiftk 4 # of the reciprocal space, repeated four times,
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shiftk # with different shifts:
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0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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#Parameters for the SCF procedure
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nstep 35 # Maximal number of SCF cycles
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tolvrs 1.0d-12 # Will stop when, twice in a row, the difference
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# between two consecutive evaluations of potential residual
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# differ by less than tolvrs
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#Miscelaneous parameters
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prtwf 1 # Print wavefunctions (re-used from one dataset to the other)
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prtden 0 # Do not print density
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prteig 0 # Do not print eigenvalues
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fftalg 112 # This impose the use of ABINIT internal FFT
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# This is only to numerically stabilize the results
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# and make them more reproducible (in terms of the number of
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# SCF iterations). But it could affect the performances.
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# !! !Please, do not put this keyword this in normal use.
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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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#%% tpaw2_2.abo, tolnlines= 18, tolabs= 1.1e-1, tolrel= 5.0e-1, fld_options=-easy
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#%% output_file = "tpaw2_2.abo"
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#%% [paral_info]
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#%% max_nprocs = 6
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW
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#%% description =
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#%% Input for PAW2 tutorial
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#%% Nickel ferromagnetic fcc structure
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#%% Testing ecut convergence
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#%%<END TEST_INFO>
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