[Wien] outputirso problem
pluto at physics.ucdavis.edu
pluto at physics.ucdavis.edu
Wed Apr 6 17:17:57 CEST 2016
Dear Wien2k experts,
I calculated bulk Bi2Te3 and it worked nicely.
I tried to look at band symmetries, and I found some errors in outputirso
for the bulk Gamma point, see below.
Do you know what can be the reason?
I am using Wien2k compiled on iMac.
Regards,
Lukasz
knum = 81 kname= GAMMA
k = 0.000000 0.000000 0.000000
The point group is D3d
12 symmetry operations in 6 classes
Table 55 on page 58 in Koster et al [7]
Table 42.4 on page 371 in Altmann et al [8]
E 2C3 3C2 I 2IC3 3IC2
G1+ A1g 1 1 1 1 1 1
G2+ A2g 1 1 -1 1 1 -1
G3+ Eg 2 -1 0 2 -1 0
G1- A1u 1 1 1 -1 -1 -1
G2- A2u 1 1 -1 -1 -1 1
G3- Eu 2 -1 0 -2 1 0
--------------------------------------------
G4+ E1/2g 2 1 0 2 1 0
G5+ 1E3/2g 1 -1 i 1 -1 i
G6+ 2E3/2g 1 -1 -i 1 -1 -i
G4- E1/2u 2 1 0 -2 -1 0
G5- 1E3/2u 1 -1 i -1 1 -i
G6- 2E3/2u 1 -1 -i -1 1 i
class, symmetry ops, exp(-i*k*taui)
E 1 (+1.00 0.00i)
2C3 2 3 (+1.00 0.00i)
3C2 4 5 6 (+1.00 0.00i)
I 7 (+1.00 0.00i)
2IC3 8 9 (+1.00 0.00i)
3IC2 10 11 12 (+1.00 0.00i)
bnd ndg eigval E 2C3 3C2 I 2IC3
3IC2
1 4 -2.304017 4.00-0.00i -1.00+0.00i 0.00-0.00i -4.00+0.00i
1.00+0.00i -0.00+0.00i =G4- + G5- + G6-
5 4 -2.303816 4.00-0.00i -1.00-0.00i -0.00+0.00i 4.00+0.00i
-1.00-0.00i -0.00-0.00i =G4+ + G5+ + G6+
9 4 -2.303335 4.00+0.00i -1.00+0.00i 0.00-0.00i -4.00+0.00i
1.00-0.00i -0.00+0.00i =G4- + G5- + G6-
13 4 -2.303095 4.00-0.00i -1.00+0.00i -0.00-0.00i 4.00+0.00i
-1.00+0.00i -0.00-0.00i =G4+ + G5+ + G6+
17 2 -2.303060 2.00+0.00i 1.00-0.00i -0.00-0.00i 2.00-0.00i
1.00-0.00i -0.00-0.00i =G4+
19 2 -2.303051 2.00-0.00i 1.00+0.00i -0.00-0.00i -2.00+0.00i
-1.00-0.00i 0.00+0.00i =G4-
21 2 -2.282690 1.00-0.00i 0.50+0.00i 0.00-0.00i 1.00-0.00i
0.50+0.00i 0.00-0.00i ??
23 4 -2.282168 0.93-0.00i -0.23-0.00i -0.00+0.00i 0.93-0.00i
-0.23-0.00i -0.00+0.00i ??
27 4 -2.279794 2.92+0.00i -0.73-0.00i 0.00-0.00i 2.92+0.00i
-0.73-0.00i 0.00-0.00i ??
31 2 -1.408754 2.00+0.00i -1.96-0.00i -0.00+0.00i -2.00+0.00i
1.96+0.00i 0.00+0.00i ??
33 2 -1.408617 1.90+0.00i -1.86+0.00i 0.00-0.00i 1.90-0.00i
-1.86-0.00i 0.00+0.00i ??
35 2 -1.408431 2.00-0.00i 0.97+0.00i 0.00+0.00i -2.00+0.00i
-0.97-0.00i -0.00-0.00i ??
37 2 -1.408037 1.90-0.00i 0.93+0.00i 0.00+0.00i 1.90+0.00i
0.93+0.00i 0.00-0.00i ??
39 2 -1.193465 2.00-0.00i 0.96-0.00i -0.00+0.00i -2.00+0.00i
-0.96+0.00i 0.00-0.00i ??
41 2 -1.193208 1.87+0.00i 0.90-0.00i 0.00+0.00i 1.87-0.00i
0.90-0.00i 0.00+0.00i ??
43 2 -1.192586 2.00-0.00i -1.95-0.00i 0.00+0.00i -2.00+0.00i
1.95+0.00i -0.00-0.00i ??
45 2 -1.192308 1.93+0.00i -1.88+0.00i 0.00+0.00i 1.93-0.00i
-1.88+0.00i -0.00+0.00i ??
47 2 -1.192092 2.00-0.00i 0.98+0.00i -0.00+0.00i -2.00+0.00i
-0.98-0.00i 0.00-0.00i ??
49 2 -1.191694 1.98+0.00i 0.97-0.00i -0.00+0.00i 1.98-0.00i
0.97-0.00i -0.00-0.00i ??
51 2 -0.587208 1.21-0.00i 0.61+0.00i -0.00+0.00i 1.21-0.00i
0.61-0.00i -0.00+0.00i ??
53 2 -0.540304 2.02+0.00i 1.01+0.00i 0.00+0.00i -2.02-0.00i
-1.01+0.00i -0.00-0.00i ??
55 2 -0.438738 1.86+0.00i 0.93+0.00i 0.00-0.00i 1.86+0.00i
0.93+0.00i 0.00-0.00i ??
57 2 -0.253372 2.00-0.00i 1.00-0.00i 0.00+0.00i -2.00-0.00i
-1.00+0.00i -0.00+0.00i =G4-
59 2 -0.210534 1.98+0.00i 0.99-0.00i -0.00-0.00i 1.98+0.00i
0.99+0.00i -0.00+0.00i ??
61 2 0.203501 2.00+0.00i 0.97+0.00i 0.00+0.00i -2.00+0.00i
-0.97-0.00i -0.00+0.00i ??
63 2 0.215509 1.99+0.00i 0.98-0.00i -0.00+0.00i STOP: X=( 0.00739
0.00000) Xold=(-0.00432 0.00000)
4 5 3C2
X not equal for all elements in the class
STOP: X=(-0.00307 0.00000) Xold=( 0.00739 0.00000)
5 6 3C2
X not equal for all elements in the class
1.99+0.00i 0.98-0.00i -0.00+0.00i STOP: X=( 0.00739 0.00000)
Xold=(-0.00432 0.00000)
10 11 3IC2
X not equal for all elements in the class
STOP: X=(-0.00307 0.00000) Xold=( 0.00739 0.00000)
11 12 3IC2
X not equal for all elements in the class
??
65 2 0.241055 1.99+0.00i 0.97+0.00i 0.01-0.00i STOP:
X=(-0.00942-0.00000) Xold=( 0.00555-0.00000)
4 5 3C2
X not equal for all elements in the class
STOP: X=( 0.00386 0.00000) Xold=(-0.00942-0.00000)
5 6 3C2
X not equal for all elements in the class
1.99+0.00i 0.97+0.00i 0.01-0.00i STOP: X=(-0.00942-0.00000) Xold=(
0.00555-0.00000)
10 11 3IC2
X not equal for all elements in the class
STOP: X=( 0.00386 0.00000) Xold=(-0.00942-0.00000)
11 12 3IC2
X not equal for all elements in the class
??
67 2 0.266898 1.99-0.00i 0.98-0.00i -0.00+0.00i -1.99+0.00i
-0.98+0.00i 0.00-0.00i ??
69 2 0.273493 2.00+0.00i -1.95+0.00i -0.00+0.00i 2.00+0.00i
-1.95+0.00i -0.00+0.00i ??
71 2 0.280624 1.99-0.00i -1.94+0.00i -0.00+0.00i -1.99-0.00i
1.94-0.00i 0.00-0.00i ??
73 2 0.326649 1.99-0.00i -1.94+0.00i 0.00+0.00i -1.99-0.00i
1.94-0.00i -0.00-0.00i ??
75 2 0.328344 1.99+0.00i 0.95-0.00i 0.00+0.00i -1.99-0.00i
-0.95+0.00i -0.00+0.00i ??
77 2 0.369371 1.98-0.00i 0.96-0.00i 0.01-0.00i STOP: X=(-0.01043
0.00000) Xold=( 0.00749-0.00000)
4 5 3C2
X not equal for all elements in the class
STOP: X=( 0.00294-0.00000) Xold=(-0.01043 0.00000)
5 6 3C2
X not equal for all elements in the class
1.98-0.00i 0.96-0.00i 0.01-0.00i STOP: X=(-0.01043 0.00000) Xold=(
0.00749-0.00000)
10 11 3IC2
X not equal for all elements in the class
STOP: X=( 0.00294-0.00000) Xold=(-0.01043 0.00000)
11 12 3IC2
X not equal for all elements in the class
??
79 2 0.391051 2.00+0.00i 1.00+0.00i 0.00+0.00i -2.00-0.00i
-1.00-0.00i -0.00-0.00i =G4-
81 2 0.461525 1.97-0.00i 0.97-0.00i -0.01-0.00i STOP: X=(
0.01003-0.00000) Xold=(-0.00736-0.00000)
4 5 3C2
X not equal for all elements in the class
STOP: X=(-0.00267-0.00000) Xold=( 0.01003-0.00000)
5 6 3C2
X not equal for all elements in the class
1.97-0.00i 0.97+0.00i -0.01-0.00i STOP: X=( 0.01003-0.00000)
Xold=(-0.00736-0.00000)
10 11 3IC2
X not equal for all elements in the class
STOP: X=(-0.00267-0.00000) Xold=( 0.01003-0.00000)
11 12 3IC2
X not equal for all elements in the class
??
83 2 0.483957 1.99-0.00i 0.97-0.00i -0.01+0.00i STOP: X=( 0.00269
0.00000) Xold=(-0.00538 0.00000)
4 5 3C2
X not equal for all elements in the class
-1.99+0.00i -0.97-0.00i 0.01-0.00i STOP: X=(-0.00269 0.00000) Xold=(
0.00538-0.00000)
10 11 3IC2
X not equal for all elements in the class
??
85 2 0.485099 2.00+0.00i -1.95+0.00i 0.00+0.00i 2.00+0.00i
-1.95+0.00i -0.00+0.00i ??
87 2 0.565844 1.99+0.00i 0.98-0.00i 0.01+0.00i STOP: X=(-0.00380
0.00000) Xold=( 0.00761 0.00000)
4 5 3C2
X not equal for all elements in the class
-1.99-0.00i -0.98+0.00i -0.01-0.00i STOP: X=( 0.00380-0.00000)
Xold=(-0.00761-0.00000)
10 11 3IC2
X not equal for all elements in the class
??
89 2 0.586346 2.01-0.00i -1.97-0.00i -0.00+0.00i -2.01+0.00i
1.97+0.00i 0.00-0.00i ??
91 2 0.758686 1.93-0.00i 0.96-0.00i -0.00+0.00i 1.93-0.00i
0.96-0.00i -0.00+0.00i ??
93 2 0.808087 2.00+0.00i 1.00-0.00i -0.00+0.00i -2.00-0.00i
-1.00+0.00i 0.00-0.00i =G4-
95 2 0.834813 1.79-0.00i -1.75+0.00i -0.00-0.00i 1.79-0.00i
-1.75+0.00i -0.00-0.00i ??
97 2 0.839022 1.81-0.00i 0.86-0.00i 0.00+0.00i 1.81+0.00i
0.86-0.00i 0.00+0.00i ??
99 2 0.868910 2.01+0.00i 0.96-0.00i 0.00+0.00i -2.01-0.00i
-0.96+0.00i -0.00-0.00i ??
101 2 0.870655 2.01+0.00i -1.96+0.00i -0.00-0.00i -2.01+0.00i
1.96-0.00i 0.00+0.00i ??
103 2 0.870964 1.95-0.00i 0.97+0.00i 0.00+0.00i 1.95-0.00i
0.97-0.00i 0.00+0.00i ??
105 2 0.934020 1.66+0.00i -1.62+0.00i 0.00+0.00i 1.66+0.00i
-1.62+0.00i -0.00+0.00i ??
107 2 0.934245 1.60-0.00i 0.77+0.00i 0.00+0.00i 1.60-0.00i
0.77+0.00i 0.00+0.00i ??
109 2 0.993991 1.95+0.00i 0.97+0.00i 0.00-0.00i 1.95-0.00i
0.97-0.00i 0.00+0.00i ??
111 2 0.994470 2.01-0.00i 1.00-0.00i 0.00+0.00i -2.01+0.00i
-1.00+0.00i -0.00-0.00i =G4-
113 2 1.008795 2.00-0.00i 1.00+0.00i -0.00+0.00i -2.00+0.00i
-1.00-0.00i 0.00-0.00i =G4-
115 2 1.094480 1.64-0.00i 0.79+0.00i 0.05+0.00i STOP:
X=(-0.03332-0.00000) Xold=( 0.05311 0.00000)
4 5 3C2
X not equal for all elements in the class
STOP: X=(-0.01979-0.00000) Xold=(-0.03332-0.00000)
5 6 3C2
X not equal for all elements in the class
1.64-0.00i 0.79+0.00i 0.05+0.00i STOP: X=(-0.03332-0.00000) Xold=(
0.05311 0.00000)
10 11 3IC2
X not equal for all elements in the class
STOP: X=(-0.01979-0.00000) Xold=(-0.03332-0.00000)
11 12 3IC2
X not equal for all elements in the class
??
117 2 1.118358 1.27-0.00i -1.24-0.00i -0.00+0.00i 1.27-0.00i
-1.24-0.00i -0.00+0.00i ??
119 2 1.135629 1.42+0.00i 0.71-0.00i STOP: X=( 0.69428 0.00000) Xold=(
0.70615-0.00000)
2 3 2C3
X not equal for all elements in the class
-0.07-0.00i STOP: X=( 0.05832 0.00000) Xold=(-0.06898-0.00000)
4 5 3C2
X not equal for all elements in the class
STOP: X=( 0.01066 0.00000) Xold=( 0.05832 0.00000)
5 6 3C2
X not equal for all elements in the class
1.42+0.00i 0.71+0.00i STOP: X=( 0.69428 0.00000) Xold=( 0.70615 0.00000)
8 9 2IC3
X not equal for all elements in the class
-0.07-0.00i STOP: X=( 0.05832 0.00000) Xold=(-0.06898-0.00000)
10 11 3IC2
X not equal for all elements in the class
STOP: X=( 0.01066 0.00000) Xold=( 0.05832 0.00000)
11 12 3IC2
X not equal for all elements in the class
??
121 2 1.161236 1.98+0.00i -1.94-0.00i 0.00-0.00i -1.98+0.00i
1.94+0.00i -0.00-0.00i ??
123 2 1.165949 1.98-0.00i 0.95+0.00i -0.00-0.00i -1.98-0.00i
-0.95-0.00i 0.00+0.00i ??
125 2 1.220865 0.88+0.00i 0.42-0.00i 0.00-0.00i 0.88+0.00i
0.42-0.00i 0.00-0.00i ??
127 2 1.234703 0.94-0.00i -0.92+0.00i 0.00-0.00i 0.94-0.00i
-0.92+0.00i 0.00-0.00i ??
129 2 1.262492 0.96+0.00i 0.48-0.00i 0.01-0.00i STOP: X=(-0.01008
0.00000) Xold=( 0.00860-0.00000)
4 5 3C2
X not equal for all elements in the class
STOP: X=( 0.00148-0.00000) Xold=(-0.01008 0.00000)
5 6 3C2
X not equal for all elements in the class
0.96+0.00i 0.48-0.00i 0.01-0.00i STOP: X=(-0.01008 0.00000) Xold=(
0.00860-0.00000)
10 11 3IC2
X not equal for all elements in the class
STOP: X=( 0.00148-0.00000) Xold=(-0.01008 0.00000)
11 12 3IC2
X not equal for all elements in the class
??
131 2 1.299718 2.00+0.00i 0.95-0.00i -0.00-0.00i -2.00-0.00i
-0.95+0.00i 0.00+0.00i ??
133 2 1.307688 2.00+0.00i -1.95+0.00i -0.00-0.00i -2.00+0.00i
1.95-0.00i 0.00+0.00i ??
135 2 1.403869 2.00+0.00i 1.00+0.00i 0.00-0.00i -2.00-0.00i
-1.00+0.00i -0.00+0.00i =G4-
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