[Wien] [Wien2k Users] Supercell Construction

[swati chaudhury]

Hello,
1.Without structure file you can't create any supercell from w2web or shell script
2. No, initialization is must before running any scf calculation though stucture file is adopted from phonon.
swati chaudhury


--- On Sat, 13/2/10, Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in> wrote:

> From: Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>
> Subject: [Wien] [Wien2k Users] Supercell Construction
> To: "'A Mailing list for WIEN2k users'" <wien at zeus.theochem.tuwien.ac.at>
> Date: Saturday, 13 February, 2010, 10:16 AM
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> Dear Wien2k users,  
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> I seek the following clarifications on
> the supercell program 
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> 1. In case, we do not have a structure
> file, can we call the “supercell”
> program using “single program in w2web” and
> make a supercell. The
> UG shows only a modification in the case.struct file using
> supercell.  
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> 2. The PHONON also has a module for the
> construction of a supercell. In
> case, we import this file in Wien2k, would Wien2k
> automatically go the SCF initialization
> as we have not initialized our system for SCF run?
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> Suddhasattwa Ghosh
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