comparison of ibrav =8 & ibrav=0

shamik chakrabarti

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Jan 6, 2026, 10:26:03 AMJan 6

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Dear Users,

For an orthorhombic symmetry, instead of ibrav=8, if we put ibrav = 0 with proper cell parameters and atomic coordinates & run vc-relax, whether the resulting structure after vc-relax may shift from the experimental one largely?

I'm looking forward to hearing back from you.

With kind regards,

--

Dr. Shamik Chakrabarti

Research Fellow

Department of Physics

Indian Institute of Technology Patna

Bihta-801103

Patna

Bihar, India

KK M

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Jan 6, 2026, 10:04:46 PMJan 6

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shamik chakrabarti

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Jan 6, 2026, 11:54:49 PMJan 6

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---------- Forwarded message ---------
From: shamik chakrabarti <shamik1...@gmail.com>
Date: Wed, 7 Jan 2026 at 10:21
Subject: Re: comparison of ibrav =8 & ibrav=0
To: KK M <kkmwo...@gmail.com>

Sir,

Please let me know the email address of qe forum group.

with regards,

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