mirror of https://github.com/abinit/abinit.git
84 lines
3.5 KiB
Plaintext
84 lines
3.5 KiB
Plaintext
# Input for PAW1 tutorial
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# Diamond: etotal vs acell curve around equilibrium
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#Define the different datasets
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ndtset 7 # 7 datasets
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acell: 3*3.515 angstrom # The starting values of the primitive vector lengths
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acell+ 3*0.005 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 is similar to the tpaw1_4.abi file
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# with ecut=20, pawecutdg=50 and ngkpt=3*10 for higher precision
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#Definition of the unit cell
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acell 3*3.567 angstrom # Lengths of the primitive vectors (not used here)
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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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#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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occopt 1 # Automatic generation of occupation numbers, as a semiconductor
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 20.0 # 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 50. # 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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ngkpt 10 10 10 # This is a 10x10x10 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 10 # 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 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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##############################################################
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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_5.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options = -easy
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#%% output_file = "tpaw1_5.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: etotal vs acell curve around equilibrium
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#%%<END TEST_INFO>
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