mirror of https://github.com/abinit/abinit.git
101 lines
4.1 KiB
Plaintext
101 lines
4.1 KiB
Plaintext
# Input for PAW1 tutorial
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# Diamond at experimental volume
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# Computation of Density of States (DOS)
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#Specific input parameters related to DOS printing
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#Case 1: Total DOS
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prtdos 1 # Flag to activate the total DOS output
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#Case 2: projected DOS (to be uncommented later)
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#prtdos 3 # Flag to activate the projected DOS output
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#pawprtdos 1 # Flag to activate the output of all PAW contributions
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#natsph 1 # Number of atom(s) around which the projected DOS has to computed
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#iatsph 1 # Index of these atoms
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#ratsph 1.51 # Radius defining the projection area around the atom(s)
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#For this calculation we take a metallic scheme for the occupation numbers
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#This is mandatory for a DOS calculation
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occopt 7 # Automatic generation of occupation numbers, as a metal
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tsmear 0.005 # Smearing temperature for the metallic occupation scheme (Hartree)
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#For this calculation we take more k-points to have a smoother DOS curve
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ngkpt 10 10 10 # This is a 10x10x10 grid based on the primitive vectors
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#-------------------------------------------------------------------------------
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#The rest of this file is similar to the tpaw1_1.abi file
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# using the ecut and pawecutdg values deduced from the convergence studies
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#Definition of the unit cell
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acell 3*3.567 angstrom # Lengths of the primitive vectors (exp. param. in 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 6 # Atomic number of the possible type(s) of atom. Here carbon.
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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 "Psdj_paw_pw_std/C.xml" # Name and location of the pseudopotential
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#pseudos "C_paw_pw_2proj.xml" # Uncomment this line later
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#pseudos "C_paw_pw_2proj.xml" # Uncomment this line later
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#Definition of the atoms
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natom 2 # There are two atoms
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typat 1 1 # They both are of type 1, that is, Carbon
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xred # Location of the atoms:
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0.0 0.0 0.0 # Triplet giving the reduced coordinates of atom 1
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1/4 1/4 1/4 # Triplet giving the reduced coordinates of atom 2
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#Definition of bands and occupation numbers
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nband 6 # Compute 6 bands (4 occupied, 2 empty)
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 12.0 # Maximal plane-wave kinetic energy cut-off, in Hartree
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ecutsm 0.5 # Introduce a smooth PW cutoff within an 0.5 Ha region (not used here)
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pawecutdg 24. # Max. plane-wave kinetic energy cut-off, in Ha, for the PAW double grid
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kptopt 1 # Automatic generation of k points, taking into account the symmetry
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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 20 # Maximal number of SCF cycles
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tolvrs 1.0d-10 # 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 0 # Do not print wavefunctions
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prtden 0 # Do not print density
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prteig 0 # Do not print eigenvalues
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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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#%% tpaw1_4.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options = -easy
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#%% output_file = "tpaw1_4.abo"
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#%% [paral_info]
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#%% max_nprocs = 4
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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 PAW1 tutorial
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#%% Diamond at experimental volume
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#%% Computation of Density of States
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#%%<END TEST_INFO>
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