Thanks, Paolo! I guess ATOMPAW code should be corrected to print correct mesh size.23.10.2020, 10:01, "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
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
>From the ATOMPAW side,I will be very happy to adjust the output for
Quantum Espresso as necessary to accommodate any new UPF formatting.
Thanks, Natalie
N. A. W. Holzwarth email:
nata...@wfu.edu
Department of Physics
On Thu, Oct 22, 2020 at 5:16 PM Sergey Lisenkov wrote:
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
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
