[QE-users] changes in mode symmetry
rajnano2012 at gmail.com
Sat May 19 15:30:37 CEST 2018
I did phonon calculation of CuSbS2 and CuSbSe2 which has simple
orthorhombic crystal structure with space group 62. In ph.out file, i found
the mode symmetry d_2h(mmm) in CuSbSe2 that is correct as per literature
while in CuSbS2 has c_2h(2/m). However all the structural parameters as
well as symmetry are same. So what will be the possible reason for mode
changes or am i doing something wrong.
Thanks & Regards
IIT Jodhpur, India
Mob. No. +91-9584499697
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