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

[Ian Shuttleworth]

On Sun, Apr 14, 2019 at 1:39 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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?
>


It's a different problem. The older version fails correctly write the
wavefunction files



>
> 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
>


I've just tried a much smaller test (12 atoms) and same problem with the
xml write

I cant find any reference to the final data file in the PW.out - I'm
attaching one for reference



> 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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