[QE-developers] "unexpected closing tag </output>>" in calculations with tefield

[MATTEO D'Alessio]

Hi everyone,

I am running calculations on a 2D material with an external electric field
using the input variable tefield
<https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm147>.

The scf step runs without any problems. However, any successive step that
relies on that (e.g. a nscf calculation) gives the following error:

Atomic positions and unit cell read from directory:
../out/scf.save/
5           11            2
electric_field/
error: unexpected closing tag </output>> found
error in parsing: ierr=            2

I looked in the data-file-schema.xml file and I found this line

<electric_field/>

right before </output>. Removing <electric_field/> from the xml file seems
to solve the problem, indeed after doing that the error disappears and the
nscf calculation runs. So I guess this line should not be printed, but I
was unable to find the part of the code that prints it.

I also tested this on a small system and here you can find the input,
output and pseudopotential files in case you want to reproduce the error
(NB the link expires on november 7th):
https://filesender.garr.it/?s=download&token=890da47c-c0b4-40e0-a235-7fbe4d5caa0f
I ran the calculations on Leonardo, using version 7.3.1 loaded from
profile/chem-phys.

Hope this helps. Best,

Matteo D'Alessio
University of Modena and Reggio Emilia
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