[QE-developers] Error opening PDOS file (error # 24)

[Paolo Giannozzi]

The way "sumpdos.x" is implemented, ALL files are opened at the same 
time. This works for typical cases, even for hundreds of files, but may 
stop working for a too large number of files. The only solution is to 
rewrite sumpdos.x so that it opens, reads and closes one file at the time.

Paolo

On 09/07/2022 00:32, Yuvam Bhateja wrote:
> Dear Developers,
> 
> I am trying to implement sumpdos.x to sum the PDOS files but 
> encountering the following error:
>   ******************************************************************************
>       from sumpdos : error #        24
>       error opening PDOS_slab+limo_xdm.dat.pdos_atm#73(Cr1)_wfc#3(p)
>   ******************************************************************************
> 
> There are in total 1500 files that I wish to sum but the program ends 
> after about 1019 files. I believe it is an error related to how many 
> files sumpdos.x can read. I have tried summing up the other files (from 
> 1020 to 1500) and it sums up (probably because the total number of files 
> read is less than the limit).
> This is for a molecule absorbed on a surface and I wish to know the PDOS 
> of the surface post adsorption.
> PS- Is there a way to subtract the PDOS of the molecule from the total 
> DOS instead of summing the PDOS files of the surface?
> 
> Thank you in advance
> 
> Regards
> Yuvam
> 
> 
> 
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-- 
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