;------------------------------------------------------------------------ ; CoNb4Si Geometry from Pearson's Handbook ; Demonstrates use of crystallographic coordinates ; and many of the features of solid state systems. ; ; Here's the output from a run: ; ;; The Fermi Level was determined for 40 K points based on ;; an ordering of 3920 crystal orbitals occupied by 66.000000 electrons ;; in the unit cell (2640.000000 electrons total) ;#Fermi_Energy: -9.609116 ;#Average Energy: -899.740293 eV ; ;# Atomic Orbital Occupations ;; s px py pz dx2-y2 dz2 dxy dxz dyz ;1 CO 0.5407 0.1131 0.0986 0.0611 1.9823 1.9861 1.9791 1.9780 1.9775 ;2 SI 1.2417 0.5757 0.5293 0.4424 0.0000 0.0000 0.0000 0.0000 0.0000 ;3 NB 0.2932 -0.0537 -0.0017 -0.0017 0.9387 0.9513 0.9412 0.9191 0.9032 ;4 NB 0.2932 -0.0537 -0.0017 -0.0017 0.9387 0.9513 0.9412 0.9191 0.9032 ;5 NB 0.2990 -0.0590 -0.0080 -0.0044 0.8700 0.9490 1.0133 0.9602 0.8296 ;6 NB 0.2990 -0.0590 -0.0080 -0.0044 0.8700 0.9490 1.0133 0.9602 0.8296 ;7 CO 0.5407 0.1131 0.0986 0.0611 1.9823 1.9861 1.9791 1.9780 1.9775 ;8 SI 1.2417 0.5757 0.5293 0.4424 0.0000 0.0000 0.0000 0.0000 0.0000 ;9 NB 0.2930 -0.0525 0.0017 -0.0063 0.9216 0.9414 1.0211 0.9252 0.8903 ;10 NB 0.2975 -0.0635 -0.0089 -0.0003 0.8957 0.9590 0.9468 0.9560 0.8373 ;11 NB 0.2930 -0.0525 0.0017 -0.0063 0.9216 0.9414 1.0211 0.9252 0.8903 ;12 NB 0.2975 -0.0635 -0.0089 -0.0003 0.8957 0.9590 0.9468 0.9560 0.8373 ; ;# AVERAGE NET CHARGES ;1 CO -1.716578 ;2 SI 1.210894 ;3 NB 0.110376 ;4 NB 0.110376 ;5 NB 0.150342 ;6 NB 0.150342 ;7 CO -1.716578 ;8 SI 1.210894 ;9 NB 0.064628 ;10 NB 0.180339 ;11 NB 0.064628 ;12 NB 0.180339 ;There are a total of 66.000000 electrons. ; ;; Average Values of COOP's ;(1) Between atoms CO1 and CO7: 0.096428 ;(2) Between atoms SI2 and SI8: 0.343559 ; ;------------------------------------------------------------------------ ;The title needs to be the first thing CoNb4Si ; define the geometry, in crystallographic coordinates geometry crystallographic ; this is the number of atoms 15 1 Co 0 0 0.25 2 Si 0.5 0.5 0.25 3 Nb 0.162 0.662 0 5 Nb 0.338 0.162 0 4 Nb 0.838 0.338 0 6 Nb 0.662 0.838 0 7 Co 0 0 0.75 8 Si 0.5 0.5 0.75 9 Nb 0.162 0.338 0.5 10 Nb 0.338 0.838 0.5 11 Nb 0.838 0.662 0.5 12 Nb 0.662 0.162 0.5 13 Co 1 0 0.25 14 Co 0 1 0.25 15 Co 0 0 1.25 ; definition of the crystallographic parameters crystal spec ; the lengths of the lattice vectors a, b, and c 6.189 6.189 5.053 ; the crystallographic angles alpha, beta, and gamma. 90 90 90 ; definition of the lattice lattice ; dimensionality 3 ; number of overlaps in each direction 3 3 3 ; definition of a (it goes from 1->13) 1 13 ; definition of b (it goes from 1->14) 1 14 ; definition of c (it goes from 1->15) 1 15 ; printing options print distance matrix end_print ; run the neutral crystal charge 0 ; do average properties average properties ; band structure Bands ; number of points per symmetry line 40 ; number of special points to connect 6 ; the special points. Z 0.0 0.0 0.5 Gamma 0.0 0.0 0.0 X 0.5 0.0 0.0 M 0.5 0.5 0.0 R 0.5 0.5 0.5 Gamma 0.0 0.0 0.0 ; define the projected DOSs projected DOS ; number of projected DOSs 3 ; Co atom 1 1.0, 7 1.0 ; Si atom 2 1.0, 8 1.0 ; Nb atom 3 1,4 1,5 1,6 1,9 1,10 1,11 1,12 1 ; define the COOPs coop ; number of lines in COOP section 4 ; Co-Co bonds atom 1 1 7 0 0 0 atom 1 7 1 0 0 1 ; Si-Si bonds atom 2 2 8 0 0 0 atom 2 8 2 0 0 1 ; the K points for the average properties calculation K points ; the number of k points 40 0.4375000000000 0.4375000000000 0.4375000000000 8 0.4375000000000 0.4375000000000 0.3125000000000 8 0.4375000000000 0.4375000000000 0.1875000000000 8 0.4375000000000 0.4375000000000 0.0625000000000 8 0.4375000000000 0.3125000000000 0.4375000000000 16 0.4375000000000 0.3125000000000 0.3125000000000 16 0.4375000000000 0.3125000000000 0.1875000000000 16 0.4375000000000 0.3125000000000 0.0625000000000 16 0.4375000000000 0.1875000000000 0.4375000000000 16 0.4375000000000 0.1875000000000 0.3125000000000 16 0.4375000000000 0.1875000000000 0.1875000000000 16 0.4375000000000 0.1875000000000 0.0625000000000 16 0.4375000000000 0.0625000000000 0.4375000000000 16 0.4375000000000 0.0625000000000 0.3125000000000 16 0.4375000000000 0.0625000000000 0.1875000000000 16 0.4375000000000 0.0625000000000 0.0625000000000 16 0.3125000000000 0.3125000000000 0.4375000000000 8 0.3125000000000 0.3125000000000 0.3125000000000 8 0.3125000000000 0.3125000000000 0.1875000000000 8 0.3125000000000 0.3125000000000 0.0625000000000 8 0.3125000000000 0.1875000000000 0.4375000000000 16 0.3125000000000 0.1875000000000 0.3125000000000 16 0.3125000000000 0.1875000000000 0.1875000000000 16 0.3125000000000 0.1875000000000 0.0625000000000 16 0.3125000000000 0.0625000000000 0.4375000000000 16 0.3125000000000 0.0625000000000 0.3125000000000 16 0.3125000000000 0.0625000000000 0.1875000000000 16 0.3125000000000 0.0625000000000 0.0625000000000 16 0.1875000000000 0.1875000000000 0.4375000000000 8 0.1875000000000 0.1875000000000 0.3125000000000 8 0.1875000000000 0.1875000000000 0.1875000000000 8 0.1875000000000 0.1875000000000 0.0625000000000 8 0.1875000000000 0.0625000000000 0.4375000000000 16 0.1875000000000 0.0625000000000 0.3125000000000 16 0.1875000000000 0.0625000000000 0.1875000000000 16 0.1875000000000 0.0625000000000 0.0625000000000 16 0.0625000000000 0.0625000000000 0.4375000000000 8 0.0625000000000 0.0625000000000 0.3125000000000 8 0.0625000000000 0.0625000000000 0.1875000000000 8 0.0625000000000 0.0625000000000 0.0625000000000 8