;------------------------------------------------------------------------ ; This is tellurium subhalide (Te2Br) in the experimental structure. ; ; Here are some results: ; ;; The Fermi Level was determined for 32 K points based on ;; an ordering of 3072 crystal orbitals occupied by 152.000000 electrons ;; in the unit cell (4864.000000 electrons total) ;#Fermi_Energy: -10.897132 ;#Average Energy: -2560.451972 eV ; ;# Atomic Orbital Occupations ;; s px py pz dx2-y2 dz2 dxy dxz dyz ;1 TE 1.9448 1.9000 1.0336 1.0667 0.0000 0.0000 0.0000 0.0000 0.0000 ;2 TE 1.8243 1.1870 1.3629 1.3726 0.0000 0.0000 0.0000 0.0000 0.0000 ;3 TE 1.8104 1.1154 1.2501 1.3731 0.0000 0.0000 0.0000 0.0000 0.0000 ;4 TE 1.9129 1.8558 1.0328 1.1603 0.0000 0.0000 0.0000 0.0000 0.0000 ;5 BR 1.9484 1.9681 1.7533 1.6646 0.0000 0.0000 0.0000 0.0000 0.0000 ;6 BR 1.9658 1.9503 1.8344 1.7123 0.0000 0.0000 0.0000 0.0000 0.0000 ;7 TE 1.9448 1.9000 1.0336 1.0667 0.0000 0.0000 0.0000 0.0000 0.0000 ;8 TE 1.8243 1.1870 1.3629 1.3726 0.0000 0.0000 0.0000 0.0000 0.0000 ;9 TE 1.8104 1.1154 1.2501 1.3731 0.0000 0.0000 0.0000 0.0000 0.0000 ;10 TE 1.9129 1.8558 1.0328 1.1603 0.0000 0.0000 0.0000 0.0000 0.0000 ;11 BR 1.9484 1.9681 1.7533 1.6646 0.0000 0.0000 0.0000 0.0000 0.0000 ;12 BR 1.9658 1.9503 1.8344 1.7123 0.0000 0.0000 0.0000 0.0000 0.0000 ;13 TE 1.9448 1.9000 1.0336 1.0667 0.0000 0.0000 0.0000 0.0000 0.0000 ;14 TE 1.8243 1.1870 1.3629 1.3726 0.0000 0.0000 0.0000 0.0000 0.0000 ;15 TE 1.8104 1.1154 1.2501 1.3731 0.0000 0.0000 0.0000 0.0000 0.0000 ;16 TE 1.9129 1.8558 1.0328 1.1603 0.0000 0.0000 0.0000 0.0000 0.0000 ;17 BR 1.9484 1.9681 1.7533 1.6646 0.0000 0.0000 0.0000 0.0000 0.0000 ;18 BR 1.9658 1.9503 1.8344 1.7123 0.0000 0.0000 0.0000 0.0000 0.0000 ;19 TE 1.9448 1.9000 1.0336 1.0667 0.0000 0.0000 0.0000 0.0000 0.0000 ;20 TE 1.8243 1.1870 1.3629 1.3726 0.0000 0.0000 0.0000 0.0000 0.0000 ;21 TE 1.8104 1.1154 1.2501 1.3731 0.0000 0.0000 0.0000 0.0000 0.0000 ;22 TE 1.9129 1.8558 1.0328 1.1603 0.0000 0.0000 0.0000 0.0000 0.0000 ;23 BR 1.9484 1.9681 1.7533 1.6646 0.0000 0.0000 0.0000 0.0000 0.0000 ;24 BR 1.9658 1.9503 1.8344 1.7123 0.0000 0.0000 0.0000 0.0000 0.0000 ; ;# AVERAGE NET CHARGES ;1 TE 0.054985 ;2 TE 0.253174 ;3 TE 0.450986 ;4 TE 0.038120 ;5 BR -0.334386 ;6 BR -0.462879 ;7 TE 0.054985 ;8 TE 0.253174 ;9 TE 0.450986 ;10 TE 0.038120 ;11 BR -0.334386 ;12 BR -0.462879 ;13 TE 0.054985 ;14 TE 0.253174 ;15 TE 0.450986 ;16 TE 0.038120 ;17 BR -0.334386 ;18 BR -0.462879 ;19 TE 0.054985 ;20 TE 0.253174 ;21 TE 0.450986 ;22 TE 0.038120 ;23 BR -0.334386 ;24 BR -0.462879 ;There are a total of 152.000000 electrons. ; ;; Average Values of COOP's ;(1) Between atoms TE22 and TE21: 0.295348 ;(2) Between atoms TE8 and TE7: 0.252058 ;(3) Between atoms TE15 and TE14: 0.409736 ;(4) Between atoms BR11 and TE7: 0.060640 ;(5) Between atoms BR24 and TE22: 0.035119 ;------------------------------------------------------------------------ Te2Br in the experimental structure geometry 27 1 * 1.1166876 1.0012500 3.0211873 2 Te2 1.3264769 3.0037500 1.0175509 3 Te3 4.2127951 3.0037500 0.5645783 4 Te4 4.7926252 1.0012500 2.4455641 5 Br1 0.7955877 3.0037500 5.0991847 6 Br2 5.1417766 3.0037500 4.6725403 7 Te1 6.3438124 3.0037500 9.4426873 8 Te2 6.1340231 1.0012500 7.4390509 9 Te3 3.2477049 1.0012500 6.9860783 10 Te4 2.6678748 3.0037500 8.8670641 11 Br1 6.6649123 1.0012500 11.5206847 12 Br2 2.3187234 1.0012500 11.0940403 13 Te1 13.8043124 3.0037500 9.8218127 14 Te2 13.5945231 1.0012500 11.8254491 15 Te3 10.7082049 1.0012500 12.2784217 16 Te4 10.1283748 3.0037500 10.3974359 17 Br1 14.1254123 1.0012500 7.7438153 18 Br2 9.7792234 1.0012500 8.1704597 19 Te1 8.5771876 1.0012500 3.4003127 20 Te2 8.7869769 3.0037500 5.4039491 21 Te3 11.6732951 3.0037500 5.8569217 22 Te4 12.2531252 1.0012500 3.9759359 23 Br1 8.2560877 3.0037500 1.3223153 24 Br2 12.6022766 3.0037500 1.7489597 25 Te1 16.0376876 1.0012500 3.0211873 26 Te1 1.1166876 5.00625 3.0211873 27 Te1 1.1166876 1.0012500 15.8641873 parameters Te 52 6 5 2.75 -20.80 5 2.16 -14.8 lattice 3 1 4 1 1 25 1 26 1 27 print distance matrix end_print ; write output that cooperate can use dump distance matrix electrons 152 bands 40 2 G 0 0 0 X 0 0.5 0 projected dos 2 atom 5 1.0, 6 1.0, 11 1.0, 12 1.0, 17 1.0, 18 1.0, 23 1.0, 24 1.0 atom 1 1.0, 4 1.0, 7 1.0, 10 1.0, 13 1.0, 16 1.0, 19 1.0, 22 1.0 average properties ; The coops here were generated using cooperate coops 28 ;Te3-Te4 Atom 1 22 21 0 0 0 ; 2.807903 Atom 1 10 9 0 1 0 ; 2.807903 Atom 1 16 15 0 0 0 ; 2.807903 Atom 1 4 3 0 0 0 ; 2.807903 Atom 1 16 15 0 1 0 ; 2.807903 Atom 1 10 9 0 0 0 ; 2.807903 ;Te1-Te2 Atom 2 8 7 0 0 0 ; 2.840524 Atom 2 20 19 0 1 0 ; 2.840524 Atom 2 2 1 0 0 0 ; 2.840524 Atom 2 2 1 0 1 0 ; 2.840524 Atom 2 14 13 0 0 0 ; 2.840524 Atom 2 20 19 0 0 0 ; 2.840524 ;Te2-Te3 Atom 3 15 14 0 0 0 ; 2.921646 Atom 3 21 20 0 0 0 ; 2.921646 Atom 3 9 8 0 0 0 ; 2.921646 Atom 3 3 2 0 0 0 ; 2.921646 ;Te1-Br1 Atom 4 11 7 0 0 0 ; 2.903650 Atom 4 23 19 0 1 0 ; 2.903650 Atom 4 5 1 0 0 0 ; 2.903650 Atom 4 23 19 0 0 0 ; 2.903650 Atom 4 5 1 0 1 0 ; 2.903650 Atom 4 17 13 0 0 0 ; 2.903650 ; Te4-Br2 Atom 5 24 22 0 1 0 ; 3.015184 Atom 5 6 4 0 1 0 ; 3.015184 Atom 5 18 16 0 0 0 ; 3.015184 Atom 5 24 22 0 0 0 ; 3.015184 Atom 5 12 10 0 0 0 ; 3.015184 Atom 5 6 4 0 0 0 ; 3.015184 ; k points 32 -.33 -.33 .33 2 -.33 -.33 .16 2 -.33 -.16 .33 2 -.33 -.16 .16 2 -.33 .16 .33 2 -.33 .16 .16 2 -.33 .33 .33 2 -.33 .33 .16 2 -.16 -.33 .33 2 -.16 -.33 .16 2 -.16 -.16 .33 2 -.16 -.16 .16 2 -.16 .16 .33 2 -.16 .16 .16 2 -.16 .33 .33 2 -.16 .33 .16 2 .16 -.33 .33 2 .16 -.33 .16 2 .16 -.16 .33 2 .16 -.16 .16 2 .16 .16 .33 2 .16 .16 .16 2 .16 .33 .33 2 .16 .33 .16 2 .33 -.33 .33 2 .33 -.33 .16 2 .33 -.16 .33 2 .33 -.16 .16 2 .33 .16 .33 2 .33 .16 .16 2 .33 .33 .33 2 .33 .33 .16 2