mirror of https://github.com/abinit/abinit.git
118 lines
2.7 KiB
Plaintext
118 lines
2.7 KiB
Plaintext
! Carbon, diamond structure (FCC)
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! The tasks define what will be done by the code:
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! 0 - Perform ground-state calculation from scratch
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! 1 - Restart GS calc. from STATE.OUT file
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! 20 - Calculate band structure as defined by plot1d
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tasks
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0
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!species
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! 12 : atomic number
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! 'Mg'
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! 'magnesium'
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! 44305.30461 : atomic mass
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! 1.899259351 37.6052 : muffin-tin radius
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! 5 : number of occ. states
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! 1 0 1 2 : 1s
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! 2 0 1 2 : 2s
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! 2 1 1 2 : 2p m=0
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! 2 1 2 4 : 2p m=1
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! 3 0 1 2 : 3s
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! -6.0 : core-valence cutoff energy
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! Tolerance on convegence of band energies (absolute)
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epsband
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1.e-8
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! Tolerance on conv. of potential (relative)
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epspot
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1.e-7
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! Tolerance on conv. of total energy (absolute)
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epsengy
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1.e-6
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! Use adaptive linear mixing of densities
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! 1 - Adaptive linear
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! 2 - Pulay mixing
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mixtype
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3
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! Exchange-correlation functional to use
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! LDA (PW92) is 3 (default) (equiv. Abinit ixc 7)
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! GGA-PBE is 20 (equiv. Abinit ixc 11)
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! (see Elk manual for other options)
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xctype
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3
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! Define lattice vectors
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! Magnesium has a hexagonal native structure
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! with a=b=3.20927 Å c=5.21033 Å alpha=90 beta=90 gamma=60
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! (experimental, at 25 degrees Celsius)
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! Scale factor to be applied to all lattice vectors
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scale
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1.00
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avec
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6.0646414 0.0000000 0.0000000
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3.0323207 5.2521335 0.0000000
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0.0000000 0.0000000 9.8460968
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! Define atomic species
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atoms
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1 : nspecies - Number of species
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'Mg.in' : spfname - Name of species file
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2 : natoms; atposl, bfcmt below - Atoms in cell, reduced coord. and moments
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0.33333333 0.33333333 0.2500000 0.00000000 0.00000000 0.00000000
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0.66666666 0.66666666 0.7500000 0.00000000 0.00000000 0.00000000
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! Don't set muffin-tin radius automatically
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autormt
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.false.
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! Freeze core states (in abinit PAW, they are frozen)
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frozencr
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.false.
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! Path to atomic data files
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sppath
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'./'
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! Monkhorst-pack k-point grid
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ngridk
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10 10 10
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! Shift of MP grid
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vkloff
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0.0 0.0 0.5
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! Metallic options
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stype
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0 : Smearing type 0 - Gaussian
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swidth
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0.4109804423E-02 : Smearing width
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! Set upper limit of |G+k|, the number below is
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! (MT radius)*max(|G+k|)
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rgkmax
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9.0
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! A value of 0.0 makes this being set automatically
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gmaxvr
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0.0
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! Number of empty bands to include
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nempty
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10
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! Ratio betwen fine and coarse radial grid
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! (the coarse grid is used for the calcualation
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! of densities). This needs to be set to one
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! so that the grid specified in the .in file
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! of the atomic species is used everywhere
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lradstp
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1 : coarse/fine radial grid ratio
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