! 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 1 20 ecvcut -6.0 species 12 : atomic number 'Mg' 'magnesium' 44305.30461 : atomic mass 1.899259351 37.6052 : muffin-tin radius 5 : number of occ. states 1 0 1 2 : 1s 2 0 1 2 : 2s 2 1 1 2 : 2p m=0 2 1 2 4 : 2p m=1 3 0 1 2 : 3s ! -6.0 : core-valence cutoff energy ! Tolerance on convegence of band energies (absolute) epsband 1.e-8 ! Tolerance on conv. of potential (relative) epspot 1.e-7 ! 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 ! Magnesium has a hexagonal native structure ! with a=b=3.20927 Å c=5.21033 Å alpha=90 beta=90 gamma=60 ! Scale factor to be applied to all lattice vectors scale 1.00 avec 6.0646414 0.0000000 0.0000000 3.0323207 5.2521335 0.0000000 0.0000000 0.0000000 9.8460968 ! Define atomic species atoms 1 : nspecies - Number of species 'Mg.in' : spfname - Name of species file 2 : natoms; atposl, bfcmt below - Atoms in cell, reduced coord. and moments 0.33333333 0.33333333 0.2500000 0.00000000 0.00000000 0.00000000 0.66666666 0.66666666 0.7500000 0.00000000 0.00000000 0.00000000 ! Don't 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 10 10 10 ! Shift of MP grid vkloff 0.0 0.0 0.5 ! Metallic options stype 0 : Smearing type 0 - Gaussian autoswidth .true. : Automatic determination of swidth ! Set upper limit of |G+k|, the number below is ! (MT radius)*max(|G+k|) rgkmax 9.0 ! A value of 0.0 makes this being set automatically gmaxvr 0.0 ! k-points in band plot plot1d 47 47 : nvp1d, npp1d 0.00000000E+00 0.00000000E+00 5.00000000E-01 8.33333333E-02 0.00000000E+00 5.00000000E-01 1.66666667E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 3.33333333E-01 0.00000000E+00 5.00000000E-01 4.16666667E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 4.72222222E-01 5.55555556E-02 5.00000000E-01 4.44444444E-01 1.11111111E-01 5.00000000E-01 4.16666667E-01 1.66666667E-01 5.00000000E-01 3.88888889E-01 2.22222222E-01 5.00000000E-01 3.61111111E-01 2.77777778E-01 5.00000000E-01 3.33333333E-01 3.33333333E-01 5.00000000E-01 2.77777778E-01 2.77777778E-01 5.00000000E-01 2.22222222E-01 2.22222222E-01 5.00000000E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 1.11111111E-01 1.11111111E-01 5.00000000E-01 5.55555556E-02 5.55555556E-02 5.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 4.50000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 3.50000000E-01 0.00000000E+00 0.00000000E+00 3.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 1.50000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.33333333E-02 0.00000000E+00 0.00000000E+00 1.66666667E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 4.16666667E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 4.72222222E-01 5.55555556E-02 0.00000000E+00 4.44444444E-01 1.11111111E-01 0.00000000E+00 4.16666667E-01 1.66666667E-01 0.00000000E+00 3.88888889E-01 2.22222222E-01 0.00000000E+00 3.61111111E-01 2.77777778E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 2.77777778E-01 2.77777778E-01 0.00000000E+00 2.22222222E-01 2.22222222E-01 0.00000000E+00 1.66666667E-01 1.66666667E-01 0.00000000E+00 1.11111111E-01 1.11111111E-01 0.00000000E+00 5.55555556E-02 5.55555556E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 ! Number of empty bands to include nempty 10 ! 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