[Pw_forum] Error when running r.x for DFT+U

[Matteo Cococcioni]

Dear Ariadna,

I do not understand what your question is. Your file looks good (does it
still give you error?)
In any case the first three lines are supposed to be the unit cell vector.
They are followed by (crystal) atomic positions.
The scale is not important. The unit cell vectors are used by the code to
compute interatomic distances and recognize shells of equivalent neighbors.

Regards,

Matteo

On Fri, Jan 16, 2015 at 2:43 PM, Ariadna Blanca Romero <
a.blanca-romero at imperial.ac.uk> wrote:

> Thank you Matteo,
>
> It seems that the problem was the number of characters in the name of my
> files, they are too long—they should be less than 20 characters. However, I
> still have the question regarding the lattice vectors in pos.in file.
>
> My Fe_conventional.pos.in:
>
> 5.3526  0.0     0.0
> 0.0     5.3526  0.0
> 0.0     0.0    5.3526
> 0.0  0.0   0.0
> 0.5  0.5   0.5
>
> In this case my file differs from the one of Matteo (which I will append
> bellow) because I understood that the first three lines should be the
> lattice vectors, and in this case it is a cubic structure. I used my
> optimized lattice constant for Bulk Fe that is 5.3526 Bohr. The next two
> lines are the position of the atoms.
>
> Here is the pos.in of Matteo’s example:
>
> 10.d0 0.d0 0.d0
> 0.d0 10.d0 0.d0
> 0.d0 0.d0 10.d0
> 0.d0 0.d0 0.d0
> 0.5d0 0.5d0 0.5d0
>
> Regards,
>
> Ariadna
>
>
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