Dear all,
I calculate the phonon of the same structure with different input form
first is
"
ATOMIC_POSITIONS crystal
C 0.0000000000 0.0000000000 0.0000000000
C -0.2500000000 0.7500000000 -0.2500000000
CELL_PARAMETERS angstrom
-1.7575165746 0.0000000000 1.7575165746
0.0000000000 1.7575165746 1.7575165746
-1.7575165746 1.7575165746 0.0000000000
"
second is
"ATOMIC_POSITIONS crystal
C 0.0000000000 0.0000000000 0.0000000000
C 0.2500000000 0.2500000000 0.2500000000
CELL_PARAMETERS angstrom
0.0000000000 1.7575165746 1.7575165746
1.7575165746 0.0000000000 1.7575165746
1.7575165746 1.7575165746 0.0000000000
"
in fact they are the same structure
and all the other information is the same
but the phonon band of them are very different
QE version
Program PHONON v.6.7MaX
Compilation information
1) MKL/17.0.4 2) Intel_compiler/17.0.4 3)
MPI/Intel/IMPI/2017.3.196
the input and output file
https://expirebox.com/3niup
zhenqing Li
Tsinghua university
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