mirror of https://github.com/abinit/abinit.git
116 lines
4.0 KiB
Plaintext
116 lines
4.0 KiB
Plaintext
#Al fcc metal - elastic constant calculation
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ndtset 12 # Total number of datasets (3*4)
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udtset 3 4 # Double loop for k-sample convergence study
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# Set 1 : Initial self-consistent and lattice optimization run
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getwfk?1 0
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ionmov?1 2 # Broyden lattice optimization scheme
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ntime?1 5 # Maximim lattice optimization steps
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optcell?1 1 # Optimize cell volume only
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strfact?1 100 # Test convergence of stresses (Hartree/bohr^3) by
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# multiplying by this factor and applying force
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# convergence test
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tolmxf?1 1.0e-6 # Convergence limit for forces as above
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tolvrs?1 1.0d-18 # Need excellent convergence of GS quantities for RF runs
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# Set 2 : Additional iteration to print density just at converged acell
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prtden?2 1 # Third dataset needs density
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tolvrs?2 1.0d-18
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# Set 3 : Converge unoccupied wave functions
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getden?3 -1 # Use density from previout set
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tolwfr?3 5.0d-19 # Only wave function convergence can be used with
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# non-self-consistent calculation
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tolwfr23 1.0d-30 # This is simply for a reason of portability of automatic tests
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nstep23 6 # This is simply for a reason of portability of automatic tests
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nstep33 20 # This is simply for a reason of portability of automatic tests
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# Set 4 : response-function calculations for all needed perturbations
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kptopt?4 2 # Time-reversal only for RF calculation
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nqpt?4 1
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qpt?4 0 0 0 # By symmetry, only need one direction
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rfdir?4 1 0 0
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rfstrs?4 3 # Need both unaxial and shear strains
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tolvrs?4 1.0d-12 # Need reasonable convergence of 1st-order quantities
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#Common input data
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#Double loop data passing
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getcell -1 # Start from optimized (datasets ?2-?4) or previously
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# optimized (datasets ?1) acell
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getwfk -1 # Use last set of wave functions (except datasets ?1)
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#Lattice definition
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acell 3*7.60 # Starting value
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dilatmx 1.05 # Allow for optimization
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atom types and atoms
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ntypat 1
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znucl 13
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natom 1
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typat 1
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#Atomic position
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xred 0.0 0.0 0.0
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#Definition of the plane wave basis set
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ecut 8.0 # Maximum kinetic energy cutoff (Hartree)
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ecutsm 0.5 # Smoothing energy needed for lattice parameter
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# optimization. This will be retained for
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# consistency throughout.
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#Definition of the k-point grid - loop over 3 k-point densities
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ngkpt1? 6 6 6
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ngkpt2? 8 8 8
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ngkpt3? 10 10 10
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nshiftk 4 # Use one copy of grid only (default)
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shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid
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0.0 0.5 0.0
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0.5 0.0 0.0
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0.5 0.5 0.5
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#Definition of occupation numbers and number of bands
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nband 4 # With metallic occup
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occopt 3 # Femi-function smearing
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tsmear 0.02
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#Definition of the self-consistency procedure
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nstep 25 # Maximum number of SCF iterations
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# This might not be enough for the very demanding tolwfr?3 above,
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# but was chosen for portability reasons.
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# enforce calculation of forces at each SCF step
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optforces 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Al.psp8"
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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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#%% telast_6.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = D. Hamann
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#%% keywords = NC, DFPT
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#%% description = Al fcc metal - elastic constant calculation
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#%%<END TEST_INFO>
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