mirror of https://github.com/abinit/abinit.git
153 lines
5.0 KiB
Plaintext
153 lines
5.0 KiB
Plaintext
! Carbon, diamond structure (FCC)
|
|
|
|
! The tasks define what will be done by the code:
|
|
! 0 - Perform ground-state calculation from scratch
|
|
! 1 - Restart GS calc. from STATE.OUT file
|
|
! 20 - Calculate band structure as defined by plot1d
|
|
tasks
|
|
0
|
|
20
|
|
|
|
! Set core-valence cutoff energy
|
|
ecvcut
|
|
-6.0
|
|
|
|
! Construct atomic species file 'C.in'
|
|
! (comment this if you hve modified 'C.in')
|
|
species
|
|
6 : atomic number
|
|
'C'
|
|
'carbon'
|
|
21894.16673 : atomic mass
|
|
1.300000000 : muffin-tin radius
|
|
4 : number of occ. states
|
|
1 0 1 2 : 1s
|
|
2 0 1 2 : 2s
|
|
2 1 1 1 : 2p m=1
|
|
2 1 2 1 : 2p m=2
|
|
|
|
! Tolerance on convegence of band energies (absolute)
|
|
epsband
|
|
1.e-8
|
|
|
|
! Tolerance on conv. of potential (relative)
|
|
epspot
|
|
1.e-8
|
|
|
|
! Tolerance on conv. of total energy (absolute)
|
|
epsengy
|
|
1.e-6
|
|
|
|
! Use adaptive linear mixing of densities
|
|
! 1 - Adaptive linear
|
|
! 2 - Pulay mixing
|
|
mixtype
|
|
3
|
|
|
|
! Exchange-correlation functional to use
|
|
! LDA (PW92) is 3 (default) (equiv. Abinit ixc 7)
|
|
! GGA-PBE is 20 (equiv. Abinit ixc 11)
|
|
! (see Elk manual for other options)
|
|
xctype
|
|
3
|
|
|
|
! Define lattice vectors (FCC diamond has an
|
|
! experimental lattice parameter of 3.567 angstrom)
|
|
scale
|
|
6.7403 : lattice parameter in Bohr
|
|
|
|
avec
|
|
0.5 0.5 0.0
|
|
0.0 0.5 0.5
|
|
0.5 0.0 0.5
|
|
|
|
! Define atomic species
|
|
atoms
|
|
1 : nspecies - Number of species
|
|
'C.in' : spfname - Name of species file
|
|
2 : natoms; atposl, bfcmt below - Atoms in cell, reduced coord. and moments
|
|
0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000
|
|
0.25000000 0.25000000 0.2500000 0.00000000 0.00000000 0.00000000
|
|
|
|
! Set muffin-tin radius automatically
|
|
autormt
|
|
.false.
|
|
|
|
! Freeze core states (in abinit PAW, they are frozen)
|
|
frozencr
|
|
.true.
|
|
|
|
! Path to atomic data files
|
|
sppath
|
|
'./'
|
|
|
|
! Monkhorst-pack k-point grid
|
|
ngridk
|
|
9 9 9
|
|
|
|
! Shift of MP grid
|
|
vkloff
|
|
0.5 0.5 0.5
|
|
|
|
! Set upper limit of |G+k|, the number below is
|
|
! (MT radius)*max(|G+k|)
|
|
rgkmax
|
|
8.0
|
|
|
|
! A value of 0.0 makes this being set automatically
|
|
gmaxvr
|
|
0.0
|
|
|
|
! k-points in band plot (this is copied from the k-point list
|
|
! reported by ABINIT in oreder to have a one-to-one correspondence)
|
|
plot1d
|
|
35 35 : nvp1d, npp1d
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
4.37500000E-01 4.37500000E-01 4.37500000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.12500000E-01 3.12500000E-01 3.12500000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
1.87500000E-01 1.87500000E-01 1.87500000E-01
|
|
1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
6.25000000E-02 6.25000000E-02 6.25000000E-02
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-02 0.00000000E+00 5.00000000E-02
|
|
1.00000000E-01 0.00000000E+00 1.00000000E-01
|
|
1.50000000E-01 0.00000000E+00 1.50000000E-01
|
|
2.00000000E-01 0.00000000E+00 2.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
3.00000000E-01 0.00000000E+00 3.00000000E-01
|
|
3.50000000E-01 0.00000000E+00 3.50000000E-01
|
|
4.00000000E-01 0.00000000E+00 4.00000000E-01
|
|
4.50000000E-01 0.00000000E+00 4.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.41666667E-01 8.33333333E-02 5.41666667E-01
|
|
5.83333333E-01 1.66666667E-01 5.83333333E-01
|
|
6.25000000E-01 2.50000000E-01 6.25000000E-01
|
|
6.66666667E-01 3.33333333E-01 6.66666667E-01
|
|
7.08333333E-01 4.16666667E-01 7.08333333E-01
|
|
7.50000000E-01 5.00000000E-01 7.50000000E-01
|
|
6.75000000E-01 4.50000000E-01 6.75000000E-01
|
|
6.00000000E-01 4.00000000E-01 6.00000000E-01
|
|
5.25000000E-01 3.50000000E-01 5.25000000E-01
|
|
4.50000000E-01 3.00000000E-01 4.50000000E-01
|
|
3.75000000E-01 2.50000000E-01 3.75000000E-01
|
|
3.00000000E-01 2.00000000E-01 3.00000000E-01
|
|
2.25000000E-01 1.50000000E-01 2.25000000E-01
|
|
1.50000000E-01 1.00000000E-01 1.50000000E-01
|
|
7.50000000E-02 5.00000000E-02 7.50000000E-02
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
! Number of empty bands to include
|
|
nempty
|
|
4
|
|
|
|
! Ratio betwen fine and coarse radial grid
|
|
! (the coarse grid is used for the calcualation
|
|
! of densities). This needs to be set to one
|
|
! so that the grid specified in the .in file
|
|
! of the atomic species is used everywhere
|
|
lradstp
|
|
1 : coarse/fine radial grid ratio
|
|
|