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

[Paolo Giannozzi]

On Sun, Apr 14, 2019 at 12:12 PM Ian Shuttleworth <
shuttleworth.ian at gmail.com> wrote:

>
>      Error in routine pw_readschemafile (1):
>      xml data file not found
>


> Attempting the simulation with an earlier distribution [...] produces
> similar problems at the start of the second iteration.
>

so: is it a problem of the latest version, or not?

I'm inclined to think therefore it's an I/O problem.
>

it is, and it has nothing to do with HDF5. Either the xml file is not
correctly written at the first iteration, or it is not correctly located in
the subsequent iteration. Look into the output file (PW.out) of each NEB
point for messages about the final data file; look for data-file-schema.xml
(these files are found in subdirectories of the scratch directory); try to
run a small test and see what happens

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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