Re: [QE-users] mesh mismatch

2020-10-23 Thread Sergey Lisenkov 
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 "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 checksPaoloOn Thu, Oct 22, 2020 at 5:16 PM Sergey Lisenkov  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
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users-- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,Univ. Udine, via delle Scienze 208, 33100 Udine, ItalyPhone +39-0432-558216, fax +39-0432-558222
,___Quantum ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] mesh mismatch

2020-10-23 Thread 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  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
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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


upf.diff
Description: Binary data
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] mesh mismatch

2020-10-22 Thread Holzwarth, Natalie 
>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  web:
http://www.wfu.edu/~natalie
Wake Forest University phone:
1-336-758-5510
Winston-Salem, NC 27109 USA office: Rm. 300 Olin
Physical Lab


On Thu, Oct 22, 2020 at 11:29 AM Paolo Giannozzi 
wrote:

> 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 with that.
>>
>> Was something changed in the code as well?
>>
>
> yes, the code reading the pseudopotentials has changed a lot, but it
> should read files exactly as before. Please provide the pseudopotential
> file.
>
> Paolo
>
>
>>
>> Thanks,
>>  Sergey
>>
>> USF
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] mesh mismatch

2020-10-22 Thread Paolo Giannozzi 
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 with that.
>
> Was something changed in the code as well?
>

yes, the code reading the pseudopotentials has changed a lot, but it should
read files exactly as before. Please provide the pseudopotential file.

Paolo


>
> Thanks,
>  Sergey
>
> USF
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] mesh mismatch

2020-10-22 Thread Sergey Lisenkov 
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
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users