[Pw_forum] vc-relax - negative and non-zero cell parameters

[Christopher Heard]

You are of course right, there is none. 
I see now,

Thanks,
Chris
________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi [giannozz at democritos.it]
Sent: 20 May 2011 14:19
To: PWSCF Forum
Subject: Re: [Pw_forum] vc-relax - negative and non-zero cell parameters

On Fri, 2011-05-20 at 14:02 +0100, Christopher Heard wrote:

> My problem is that it makes no sense to me that off diagonal elements can be non-zero, when they are relative.

> CELL_PARAMETERS (alat= 30.23000000)
>   1.003485881   0.000341145  -0.000166335
>   0.000341140   1.002476151   0.000847099
>  -0.000166325   0.000846982   1.001936910

lattice vector 1 : (1.003485881   0.000341145  -0.000166335)*alat
lattice vector 2 : (0.000341140   1.002476151   0.000847099)*alat
lattice vector 3 : (-0.000166325  0.000846982   1.001936910)*alat

Where is the problem?
--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy


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