mirror of https://github.com/abinit/abinit.git
80 lines
3.2 KiB
Plaintext
80 lines
3.2 KiB
Plaintext
# Input for RT-TDDFT tutorial
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# Ground-state calculation
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# Converged ecut and ngkpt for total energy
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# Diamond at equilibrium volume
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#Definition of the unit cell
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acell 3*3.53 angstrom # Lengths of the primitive vectors (equilibrium volume)
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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 where
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# pseudopotentials for tests are stored
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pseudos "Psdj_paw_pw_std/C.xml" # PAW atomic data for Carbon
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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: Diamond structure
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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 8 # Compute 8 bands (4 occupied, 4 empty)
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nbdbuf 2 # No need to converge the last two empty bands
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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 18 # Maximal plane-wave kinetic energy cut-off, in Hartree
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pawecutdg 36 # 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 6 6 6 # k-points 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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istwfk *1 # Wavefunctions are complex for all k-points
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# not needed here but necessary for further RT-TDDFT runs
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#Parameters for the SCF procedure
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nstep 20 # Maximum 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 (required for following RT-TDDFT runs)
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prtden 0 # Do not print density
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prteig 0 # Do not print eigenvalues
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prtebands 0 # Do not print ebands
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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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#%% test_chain = trttddft_1.abi, trttddft_2.abi, trttddft_3.abi
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#%% [files]
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#%% files_to_test =
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#%% trttddft_1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options= -easy;
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#%% [paral_info]
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#%% max_nprocs = 7
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#%% [extra_info]
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#%% authors = F. Brieuc
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#%% keywords = RTTDDFT, PAW
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#%% description =
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#%% Input for RT-TDDFT tutorial
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#%% Diamond at equilibrium volume
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#%% Ground-state calculation
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#%%<END TEST_INFO>
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