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

[Paolo Giannozzi]

There are two problems here:
- <electric_field/> should not be there, or should contain something
- the xml-reading code gets confused by syntactically correct tag 
"<electric_field/>"  (but not by "<electric_field />" with a space).
Will be fixed ASAP, thank you for reporting

Paolo


On 24/10/2024 18:37, MATTEO D'Alessio wrote:
> 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 scfstep 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.xmlfile 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 nscfcalculation 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 <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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216