mirror of https://github.com/abinit/abinit.git
108 lines
4.4 KiB
Plaintext
108 lines
4.4 KiB
Plaintext
#AlAs in hypothetical wurzite (hexagonal) structure
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#Structural optimization run
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ndtset 2 # There are 2 datasets in this calculation
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# Set 1 : Internal coordinate optimization
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ionmov1 2 # Use BFGS algorithm for structural optimization
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ntime1 5 # Maximum number of optimization steps
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tolmxf1 1.0e-6 # Optimization is converged when maximum force
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# (Hartree/Bohr) is less than this maximum
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natfix1 2 # Fix the position of two symmetry-equivalent atoms
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# in doing the structural optimization
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iatfix1 1 2 # Choose atoms 1 and 2 as the fixed atoms (see discussion)
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# Set 2 : Lattice parameter relaxation (including re-optimization of
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# internal coordinates)
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dilatmx2 1.05 # Maximum scaling allowed for lattice parameters
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getxred2 -1 # Start with relaxed coordinates from dataset 1
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getwfk2 -1 # Start with wave functions from dataset 1
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ionmov2 2 # Use BFGS algorithm
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ntime2 14 # Maximum number of optimization steps
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optcell2 2 # Fully optimize unit cell geometry, keeping symmetry
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tolmxf2 1.0e-6 # Convergence limit for forces as above
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strfact2 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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natfix2 2
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iatfix2 1 2
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#Common input data
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#Starting approximation for the unit cell
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acell 7.5 7.5 12.263388 #this is a guess, with the c/a
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#ratio based on ideal tetrahedral
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#bond angles
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rprim 0.866025403784439 0.5 0.0 #hexagonal primitive vectors must be
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-0.866025403784439 0.5 0.0 #specified with high accuracy to be
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0.0 0.0 1.0 #sure that the symmetry is recognized
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#and preserved in the optimization
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#process
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#Definition of the atom types and atoms
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ntypat 2
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znucl 13 15
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natom 4
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typat 1 1 2 2
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#Starting approximation for atomic positions in REDUCED coordinates
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#based on ideal tetrahedral bond angles
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xred 1/3 2/3 0.0
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2/3 1/3 0.5
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1/3 2/3 0.375
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2/3 1/3 0.875
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#Gives the number of bands, explicitely (do not take the default)
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nband 8 # For an insulator (if described correctly as an
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# insulator by DFT), conduction bands should not
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# be included in response-function calculations
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#Definition of the plane wave basis set
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ecut 6.0 # 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
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ngkpt 4 4 4 # 4x4x4 Monkhorst-Pack grid
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nshiftk 1 # Use one copy of grid only (default)
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shiftk 0.0 0.0 0.5 # This choice of origin for the k point grid
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# preserves the hexagonal symmetry of the grid,
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# which would be broken by the default choice.
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#Definition of the self-consistency procedure
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diemac 9.0 # Model dielectric preconditioner
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nstep 40 # Maxiumum number of SCF iterations
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tolvrs 1.0d-18 # Strict tolerance on (squared) residual of the
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# SCF potential needed for accurate forces and
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# stresses in the structural optimization, and
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# accurate wave functions in the RF calculations
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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, Psdj_nc_sr_04_pw_std_psp8/P.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_1.abo, tolnlines= 3, tolabs= 1.1e-7, tolrel= 2.0e-2, 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 =
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#%% description =
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#%% AlAs in hypothetical wurzite (hexagonal) structure
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#%% Structural optimization run
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#%%<END TEST_INFO>
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