[Pw_forum] (no subject)

[Changru Ma]

Dear Winfred,

I just have a look at the input you provided. Are you sure this is TiO2 rutile?

Please visualize the structure with a software like Xcrysden first.

HTH,
Changru

On 7 Sep, 2011, at 14:22, Winfred Mulwa wrote:

> Dear all
> 
>        I have tried doing a vc-relax on the attached TiO2 rutile supercell,
> the calculations stop after a few minutes without giving any error. 
> What might be the problem?
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---
Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 378 7870
http://www.sissa.it/~crma
---

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