;------------------------------------------------------------------------
;  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

