Dear users
I am trying to represent band structures in irreducible representation. The
space group of compound is 221 and spin-orbit interaction is included (RLO is
not included). I run the following sequence of programs for obtaining band
structures:
x lapw1 -band -up -p
x lapw1 -band -up -p
x lapwso -up -p
x irrep -up -so -p
x spaghetti -up -so -p
but in the output only case.outputirsoup was ceated and within this file this
expression "X not equal for all elements in the class" was appeared. Also when
I run spaghetti this error "ERROR: irrep inconsistency:no of egval 1" was
appeared. For more details i attached the case.outputirsoup file.
Thank you in advance
### 2015-10-27 15:59:39
Title
P lattice
Symmorphic crystal with inversion symmetry
Complex eigenfunctions
Spin-orbit eigenfunctions (->;time inversion)
Spin-polarization
Transformations:
From k-list in lapw1 to Cartesian coord. system (BR1)
1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
From k-list in lapw1 to prim. reciprocal space (DB1)
1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
SYMMETRY OPERATIONS Pi={Ri|taui+tm}
Ri taui inv(Ri) Ri(Cartesian coord) Eulers angles spin transf.
1 0 0 0.000 1 0 0 1.000 0.000 0.000 0.000
0 1 0 0.000 0 1 0 0.000 1.000 0.000 0.000 ( 1.000 0.000)( 0.000 0.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 ( 0.000 0.000)( 1.000 0.000)
1 (E)
unity op.
rotation through ( 1.000, 0.000, 0.000)
-1 0 0 0.000 -1 0 0 -1.000 0.000 0.000 0.000
0-1 0 0.000 0-1 0 0.000-1.000 0.000 3.142 ( 0.000 1.000)( 0.000 0.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 ( 0.000 0.000)( 0.000-1.000)
2 (C2)
180-degree rotation
rotation through ( 0.000, 0.000, 1.000)
0-1 0 0.000 0 1 0 0.000-1.000 0.000 0.000
1 0 0 0.000 -1 0 0 1.000 0.000 0.000 4.712 ( 0.707-0.707)( 0.000 0.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 ( 0.000 0.000)( 0.707 0.707)
3 (C4)
90-degree rotation
clockwise rotation through ( 0.000, 0.000, 1.000)
0 1 0 0.000 0-1 0 0.000 1.000 0.000 0.000
-1 0 0 0.000 1 0 0 -1.000 0.000 0.000 1.571 ( 0.707 0.707)( 0.000 0.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 ( 0.000 0.000)( 0.707-0.707)
4 (C4)
90-degree rotation
counterclockwise rotation through ( 0.000, 0.000, 1.000)
-1 0 0 0.000 -1 0 0 -1.000 0.000 0.000 0.000
0-1 0 0.000 0-1 0 0.000-1.000 0.000 0.000 ( 1.000 0.000)( 0.000 0.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.000 0.000)( 1.000 0.000)
5 (I)
inverse op.
rotation through ( 1.000, 0.000, 0.000)
1 0 0 0.000 1 0 0 1.000 0.000 0.000 0.000
0 1 0 0.000 0 1 0 0.000 1.000 0.000 3.142 ( 0.000 1.000)( 0.000 0.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.000 0.000)( 0.000-1.000)
6 (IC2)
180-degree rotation times inversion
rotation through ( 0.000, 0.000, 1.000)
0 1 0 0.000 0-1 0 0.000 1.000 0.000 0.000
-1 0 0 0.000 1 0 0 -1.000 0.000 0.000 4.712 ( 0.707-0.707)( 0.000 0.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.000 0.000)( 0.707 0.707)
7 (IC4)
90-degree rotation times inversion
clockwise rotation through ( 0.000, 0.000, 1.000)
0-1 0 0.000 0 1 0 0.000-1.000 0.000 0.000
1 0 0 0.000 -1 0 0 1.000 0.000 0.000 1.571 ( 0.707 0.707)( 0.000 0.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.000 0.000)( 0.707-0.707)
8 (IC4)
90-degree rotation times inversion
counterclockwise rotation through ( 0.000, 0.000, 1.000)
-1 0 0 0.000 -1 0 0 -1.000 0.000 0.000 3.142
0 1 0 0.000 0 1 0 0.000 1.000 0.000 0.000 ( 0.000 0.000)( 1.000 0.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 (-1.000 0.000)( 0.000 0.000)
9 (C2)
180-degree rotation
rotation through ( 0.000, 1.000, 0.000)
1 0 0 0.000 1 0 0 1.000 0.000 0.000 3.142
0-1 0 0.000 0-1 0 0.000-1.000 0.000 3.142 ( 0.000 0.000)( 0.000-1.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.000-1.000)( 0.000 0.000)
10 (C2)
180-degree rotation
rotation through ( 1.000, 0.000, 0.000)
0 1 0 0.000 0 1 0 0.000 1.000 0.000 3.142
1 0 0 0.000 1 0 0 1.000 0.000 0.000 1.571 ( 0.000 0.000)( 0.707 0.707)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 (-0.707 0.707)( 0.000 0.000)
11 (C2)
180-degree rotation
rotation through ( 0.707, 0.707, 0.000)
0-1 0 0.000 0-1 0 0.000-1.000 0.000 3.142
-1 0 0 0.000 -1 0 0 -1.000 0.000 0.000 4.712 ( 0.000 0.000)(-0.707 0.707)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.707 0.707)( 0.000 0.000)
12 (C2)
180-degree rotation
rotation through ( 0.707,-0.707, 0.000)
1 0 0 0.000 1 0 0 1.000 0.000 0.000 3.142
0-1 0 0.000 0-1 0 0.000-1.000 0.000 0.000 ( 0.000 0.000)( 1.000 0.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 (-1.000 0.000)( 0.000 0.000)
13 (IC2)
180-degree rotation times inversion
rotation through ( 0.000, 1.000, 0.000)
-1 0 0 0.000 -1 0 0 -1.000 0.000 0.000 3.142
0 1 0 0.000 0 1 0 0.000 1.000 0.000 3.142 ( 0.000 0.000)( 0.000-1.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 ( 0.000-1.000)( 0.000 0.000)
14 (IC2)
180-degree rotation times inversion
rotation through ( 1.000, 0.000, 0.000)
0-1 0 0.000 0-1 0 0.000-1.000 0.000 3.142
-1 0 0 0.000 -1 0 0 -1.000 0.000 0.000 1.571 ( 0.000 0.000)( 0.707 0.707)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 (-0.707 0.707)( 0.000 0.000)
15 (IC2)
180-degree rotation times inversion
rotation through ( 0.707, 0.707, 0.000)
0 1 0 0.000 0 1 0 0.000 1.000 0.000 3.142
1 0 0 0.000 1 0 0 1.000 0.000 0.000 4.712 ( 0.000 0.000)(-0.707 0.707)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 ( 0.707 0.707)( 0.000 0.000)
16 (IC2)
180-degree rotation times inversion
rotation through ( 0.707,-0.707, 0.000)
********************************************************************************
knum = 1 kname= GAMMA
k = 0.000000 0.000000 0.000000
The point group is D4h
16 symmetry operations in 10 classes
Table 40 on page 50 in Koster et al [7]
Table 33.4 on page 258 in Altmann et al [8]
E 2C4 C2 2C2` 2C2" I 2IC4 IC2 2IC2` 2IC2"
G1+ A1g 1 1 1 1 1 1 1 1 1 1
G2+ A2g 1 1 1 -1 -1 1 1 1 -1 -1
G3+ B1g 1 -1 1 1 -1 1 -1 1 1 -1
G4+ B2g 1 -1 1 -1 1 1 -1 1 -1 1
G5+ Eg 2 0 -2 0 0 2 0 -2 0 0
G1- A1u 1 1 1 1 1 -1 -1 -1 -1 -1
G2- A2u 1 1 1 -1 -1 -1 -1 -1 1 1
G3- B1u 1 -1 1 1 -1 -1 1 -1 -1 1
G4- B2u 1 -1 1 -1 1 -1 1 -1 1 -1
G5- Eu 2 0 -2 0 0 -2 0 2 0 0
--------------------------------------------------------------------
G6+ E1/2g 2 /2 0 0 0 2 /2 0 0 0
G7+ E3/2g 2 -/2 0 0 0 2 -/2 0 0 0
G6- E1/2u 2 /2 0 0 0 -2 -/2 0 0 0
G7- E3/2u 2 -/2 0 0 0 -2 /2 0 0 0
labeling of IRs can change due to choice of
symmetry axes: G3 <;->; G4
class, symmetry ops, exp(-i*k*taui), main axes
E 1 (+1.00+0.00i)
2C4 3 4 (+1.00+0.00i)
C2 2 (+1.00+0.00i) ( 0.000, 0.000, 1.000)
2C2` 9 10 (+1.00+0.00i) ( 1.000, 0.000, 0.000)
2C2" 11 12 (+1.00+0.00i) ( 0.707,-0.707, 0.000)
I 5 (+1.00+0.00i)
2IC4 7 8 (+1.00+0.00i)
IC2 6 (+1.00+0.00i)
2IC2` 13 14 (+1.00+0.00i)
2IC2" 15 16 (+1.00+0.00i)
bnd ndg eigval E 2C4 C2 2C2` 2C2"
I 2IC4 IC2 2IC2` 2IC2"
1 1 -5.032672 1.00+0.00i 0.71-0.71i STOP: X=( 0.70711 0.70711) Xold=(
0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i 0.71-0.71i STOP: X=( 0.70711
0.70711) Xold=( 0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
2 1 -5.032369 1.00+0.00i 0.71-0.71i STOP: X=( 0.70711 0.70711) Xold=(
0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i -1.00+0.00i -0.71+0.71i STOP:
X=(-0.70711-0.70711) Xold=(-0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
3 1 -5.032127 1.00+0.00i -0.71+0.71i STOP: X=(-0.70711-0.70711)
Xold=(-0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i -0.71+0.71i STOP:
X=(-0.70711-0.70711) Xold=(-0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
4 1 -5.031841 1.00+0.00i -0.71+0.71i STOP: X=(-0.70711-0.70711)
Xold=(-0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i -1.00+0.00i 0.71-0.71i STOP: X=( 0.70711
0.70711) Xold=( 0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
5 1 -4.941795 1.00+0.00i 0.71+0.71i STOP: X=( 0.70711-0.70711) Xold=(
0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i 0.71+0.71i STOP: X=(
0.70711-0.70711) Xold=( 0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
6 1 -4.941474 1.00+0.00i 0.71+0.71i STOP: X=( 0.70711-0.70711) Xold=(
0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i -1.00+0.00i -0.71-0.71i STOP: X=(-0.70711
0.70711) Xold=(-0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
7 1 -4.941219 1.00+0.00i -0.71-0.71i STOP: X=(-0.70711 0.70711)
Xold=(-0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i -0.71-0.71i STOP: X=(-0.70711
0.70711) Xold=(-0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
8 1 -4.940916 1.00+0.00i -0.71-0.71i STOP: X=(-0.70711 0.70711)
Xold=(-0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i -1.00+0.00i 0.71+0.71i STOP: X=(
0.70711-0.70711) Xold=( 0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
9 1 -2.784170 1.00+0.00i -0.71-0.71i STOP: X=(-0.70711 0.70711)
Xold=(-0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i -1.00+0.00i 0.71+0.71i STOP: X=(
0.70711-0.70711) Xold=( 0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
10 1 -2.784049 1.00+0.00i -0.71-0.71i STOP: X=(-0.70711 0.70711)
Xold=(-0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i -0.71-0.71i STOP: X=(-0.70711
0.70711) Xold=(-0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
11 1 -2.781872 1.00+0.00i 0.71+0.71i STOP: X=( 0.70711-0.70711) Xold=(
0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i 0.71+0.71i STOP: X=(
0.70711-0.70711) Xold=( 0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
12 1 -2.781326 1.00+0.00i 0.71+0.71i STOP: X=( 0.70711-0.70711) Xold=(
0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i -1.00+0.00i -0.71-0.71i STOP: X=(-0.70711
0.70711) Xold=(-0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
13 1 -2.766987 1.00+0.00i 0.71-0.71i STOP: X=( 0.70711 0.70711) Xold=(
0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i 0.71-0.71i STOP: X=( 0.70711
0.70711) Xold=( 0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
14 1 -2.761775 1.00+0.00i -0.71+0.71i STOP: X=(-0.70711-0.70711)
Xold=(-0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i -0.71+0.71i STOP:
X=(-0.70711-0.70711) Xold=(-0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
15 1 -2.759002 1.00+0.00i -0.71+0.71i STOP: X=(-0.70711-0.70711)
Xold=(-0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i -1.00+0.00i 0.71-0.71i STOP: X=( 0.70711
0.70711) Xold=( 0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
16 1 -2.758800 1.00+0.00i 0.71-0.71i STOP: X=( 0.70711 0.70711) Xold=(
0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i -1.00+0.00i -0.71+0.71i STOP:
X=(-0.70711-0.70711) Xold=(-0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
17 1 -2.736477 1.00+0.00i 0.71+0.71i STOP: X=( 0.70711-0.70711) Xold=(
0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i 0.71+0.71i STOP: X=(
0.70711-0.70711) Xold=( 0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
18 1 -2.734773 1.00+0.00i 0.71+0.71i STOP: X=( 0.70711-0.70711) Xold=(
0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i 0.71+0.71i STOP: X=(
0.70711-0.70711) Xold=( 0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
19 1 -2.724771 1.00+0.00i 0.71-0.71i STOP: X=( 0.70711 0.70711) Xold=(
0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i 0.71-0.71i STOP: X=( 0.70711
0.70711) Xold=( 0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
20 1 -2.719841 1.00+0.00i 0.71-0.71i STOP: X=( 0.70711 0.70711) Xold=(
0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i 0.71-0.71i STOP: X=( 0.70711
0.70711) Xold=( 0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
21 1 -2.709608 1.00+0.00i 0.71+0.71i STOP: X=( 0.70711-0.70711) Xold=(
0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i -1.00+0.00i -0.71-0.71i STOP: X=(-0.70711
0.70711) Xold=(-0.70711-0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
22 1 -2.709053 1.00+0.00i 0.71+0.71i STOP: X=( 0.70711-0.70711) Xold=(
0.70711 0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i 0.71+0.71i STOP: X=(
0.70711-0.70711) Xold=( 0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i ??
23 1 -2.706103 1.00+0.00i -0.71-0.71i STOP: X=(-0.70711 0.70711)
Xold=(-0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i -1.00+0.00i 0.71+0.71i STOP: X=(
0.70711-0.70711) Xold=( 0.70711 0.70711)
7 8 2IC4
X not equal for all elements in the class
0.00+1.00i 0.00+0.00i 0.00+0.00i ??
24 1 -2.705670 1.00+0.00i -0.71-0.71i STOP: X=(-0.70711 0.70711)
Xold=(-0.70711-0.70711)
3 4 2C4
X not equal for all elements in the class
0.00-1.00i 0.00+0.00i 0.00+0.00i 1.00+0.00i -0.71-0.71i STOP: X=(-0.70711
0.70711) Xold=(-0.70711-0.70711)
7 8 2IC4
********************************************************************************
TOTAL TIME: 0.17
ERROR: irrep inconsistency:no of egval 1
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