On 07/10/2013 05:54 AM, Swetarekha Ram wrote:
But my first few line of the case.outputkgen looks like
DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB= 0 0 0
SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX
NR. 3 SYMMETRY MATRIX NR. 4
1 0 0 0 0 0 0 0
0 0 0 0
0 1 0 0 0 0 0 0
0 0 0 0
0 0 1 0 0 0 0 0
0 0 0 0
This means that you have only one symmetry (the identity).
Did I miss something, such that it is effecting my band structure plots
? Because the SrVO3.outputkgen looks
ortho= T
R1 = 7.261300 0.000000 0.000000
R2 = 0.000000 7.261300 0.000000
R3 = 0.000000 0.000000 7.261300
DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB= 0 0 0
NUMBER OF POINT GROUP OPERATIONS = 2
SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX
NR. 3 SYMMETRY MATRIX NR. 4
1 0 0 -1 0 0 0 0
0 0 0 0
0 1 0 0 -1 0 0 0
0 0 0 0
0 0 1 0 0 -1 0 0
0 0 0 0
SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX
NR. 3 SYMMETRY MATRIX NR. 4
1 0 0 -1 0 0 0 0
0 0 0 0
0 1 0 0 -1 0 0 0
0 0 0 0
0 0 1 0 0 -1 0 0
0 0 0 0
This also looks strange, because SVO should have 48 symmetries, not 2;
also, normally only one “SYMMETRY MATRIX” line would be printed if there
are no more than 4 symmetries.
Elias
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