! 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