[QE-users] mesh mismatch

[Paolo Giannozzi]

There are two sets of problems in your PP file (not in the code):
- at line 54, mesh_size="2000" is not correct, it should be the same as
"mesh" (1035) a few lines below
- the "index" attribute is missing in several xml tags.
The simplest thing to do is to manually change "mesh_size" to 1035, then
apply the attached patch (that disables the checks) and recompile. The
previous version was silently overwriting the correct value of "mesh" over
the bad one and was not performing many checks

Paolo

On Thu, Oct 22, 2020 at 5:16 PM Sergey Lisenkov <proffess at yandex.ru> wrote:

> Dear all,
>
> I noticed that in developing version of QE several bugs related to DFT+U
> were fixed so I tried to use the latest snapshot. However, I encountered a
> problem with my PAW pseudopotentials from ATOMPAW:
>
> mismatch mesh
>
> that comes from upflib/read_upf_new.f90
>
> I checked my UPF file and I see that meshes are different in some places
> of the file, however v.6.6 is OK with that.
>
> Was something changed in the code as well?
>
> Thanks,
>  Sergey
>
> USF
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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
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