[QE-users] File-write problems in neb.x (6.4 and higher)

[Ian Shuttleworth]

On Sun, Apr 14, 2019 at 5:11 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Sun, Apr 14, 2019 at 3:27 PM Ian Shuttleworth <
> shuttleworth.ian at gmail.com> wrote:
>
> I've just tried a much smaller test (12 atoms) and same problem with the
>> xml write
>>
>
> - are xml files data-file-schema (one per NEB point and per subdirectory)
> actually written?
>
No

> - if not: is a xml file written if you run the input data for a specific
> point with the scf code pw.x?
>
I'm not sure what you mean by this.

Do you mean launch pw.x for a single k-point (say, gamma)
What do you mean by input data, though? Do you mean take the wfc and PW.out
files from a single image of the NEB and 'restart' (in a sense) using pw.x?
If so, I havent tried that but I can do.


>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <#>, fax +39-0432-558222 <#>
>
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