Dear All,
I want to plot the phonon spectrum of graphene-BN structure, but there
are some warnings for Gamma calculations:
NOTE: orbital pair 1 952 (at least) is multiply
connected.
NOTE: Harmless for Gamma calculations, except if a COHP
analysis is intended.
I wanna konw what this means.
Best Regards
LIU
Attaching--------------------------------------------------------------
NumberOfAtoms 4
LatticeConstant 2.51147367 Ang
%block LatticeVectors
0.8660254 0.5 0.0
0.8660254 -0.5 0.0
0.0 0.0 10.0
%endblock LatticeVectors
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
0.0 0.0 0.0 2 14.01
1.45 0.0 0.0 1 10.81
1.45 0.0 3.22 3 12.01
2.90 0.0 3.22 3 12.01
%endblock AtomicCoordinatesAndAtomicSpecies
SuperCell_1 2
SuperCell_2 2
SuperCell_3 0
AtomicDispl 0.2 Bohr
BandLinesScale pi/a
%block BandLines
1 0.000 0.000 0.000 \Gamma
173 1.1547005 0.000 0.000 M
100 1.1547005 0.666666667 0.000 K
200 0.000 0.000 0.000 \Gamma
%endblock BandLines
NumberOfSpecies 3
%block chemicalspecieslabel
1 5 B
2 7 N
36 C
%endblock chemicalspecieslabel
PAO.BasisSize DZP
MeshCutoff 250.0 Ry
DM.MixingWeight 0.001
DM.NumberPulay 3
DM.Tolerance 1.0d-4
--
Yunlong Liu
Institute of Microelectronics and Optoelectronics, Room 208,
Dept. of Information Science & Electronic Engineering
Zhejiang University
Hangzhou, China, 310027
Email: [email protected]
