Silicon band structure for both ibrav 0 and ibrav 2

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SUMMARY

The discussion centers on the discrepancies observed in the band structures of silicon calculated using Quantum Espresso with ibrav=0 and ibrav=2. The user noted that while literature suggests both configurations should yield similar results, the band structure for ibrav=2 was accurate, whereas ibrav=0 produced incorrect results. The key issue lies in the input parameters for the Bravais lattice, where ibrav=0 requires manual specification of all lattice parameters, while ibrav=2 simplifies this by constraining the lattice to face-centered cubic (fcc). Ensuring identical crystal parameters for both configurations is crucial for consistent results.

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  • Review Quantum Espresso documentation on input parameters for ibrav configurations
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Researchers and computational physicists working with band structure calculations, particularly those using Quantum Espresso and studying silicon or similar materials.

Falaye75
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Silicon Band Structure for both ibrav 0 and ibrav 2
I did scf and bands for silicon using both ibrav=0 and ibrav 2
After running the two bands separately I noticed that the band structures for the two (ibrav 0 and ibrav 2) were totally difference but in literature i read that the two (both ibrav 0 and ibrav 2) should give the same result. For Ibrav 2 band structure gave correct stucture while ibrav 0 gave wrong structure. Please what should i do to ensure that the two band structures are the same. Thanks in anticipation
 
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Falaye75 said:
Please what should i do
First, you should ensure that you provide enough info that someone reading the question would know what you're talking about. I'm assuming you're referring to a band structure calculation using Quantum Espresso, where "ibrav" refers to an index for the Bravais lattice. For ibrav=0, the Bravais lattice is left unspecified and you have to input all lattice parameters by hand. For ibrav=2, the Bravais lattice is constrained to be face centered cubic and all you have to input is the unique lattice parameter that defines fcc crystal structure. Ref here:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm45922794627520
This paragraph is a reference for other PF users who might know how to answer your question but don't use QE specifically.

Dumb question: are you ensuring that the crystal you're calculating is identical for ibrav 0 and ibrav 2?
 

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