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

[Paolo Giannozzi]

On Sun, Apr 14, 2019 at 8:33 PM Ian Shuttleworth <shuttleworth.ian at gmail.com>
wrote:

>
> - are xml files data-file-schema (one per NEB point and per subdirectory)
>> actually written?
>>
> No
>

so this is the problem (of your machine, I guess)

Do you mean launch pw.x for a single k-point (say, gamma)
>

no, I mean: for one of the configurations of NEB, aka "images", for
instance, the first one. If NEB does not write data files, it is very
likely that the scf code does not either

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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