[QE-users] Negative frequencies in Raman spectroscopy calculation

Soumyadeep soumyadeep at rrcat.gov.in
Tue Dec 15 15:45:02 CET 2020


Dear All,

    I am very new to the Raman spectroscopy calculation using QE. I am 
getting all the negative frequencies after the calculation. I am doing 
it for an metallic system BaFe2As2 in orthorhombic phase. For tetragonal 
phase the I didn't face this problem. I have attached my input and the 
output files for your reference. Kindly point out my possible mistakes 
and suggestions for improvement.

with many thanks and best regards
Soumyadeep
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Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
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