[QE-users] Symmetry Not Recognized in SCF Calculation for a 2D Carbon Allotrope (ibrav=6)

[Zimmi Singh]

Dear QE community,

I’m encountering an issue with symmetry detection in my SCF and NSCF
calculations for a 2D carbon allotrope using Quantum ESPRESSO (v.6.8). I’ve
performed a vc-relax calculation to obtain relaxed lattice parameters,
which I then used in my SCF input. However, the SCF output indicates "No
symmetry found," despite setting ibrav=6 (tetragonal symmetry). I expected
QE to recognize the symmetry based on the structure.

The point group is identified as C_1 (1) with only the identity operation,
which suggests QE isn’t detecting the expected tetragonal symmetry (P4mm
space group). I have attached the link
<https://drive.google.com/drive/folders/1m2z9bF6pdf1q9_59b77i4FjSo4wua4-j?usp=sharing>
for SCF input and output files for your reference. Any insights or
suggestions on ensuring symmetry is recognized would be greatly appreciated.
link:
https://drive.google.com/drive/folders/1m2z9bF6pdf1q9_59b77i4FjSo4wua4-j?usp=sharing

-- 
*Best Regards*
Zimmi Singh

*Research_Scholar *

*Department of Metallurgical and Materials Engineering Indian Institute of
Technology Kharagpur, India*
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