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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