[CP2K-user] [CP2K:11966] Write GTH psedopotential to UPF format using ATOM

[hut... at chem.uzh.ch]

Hi

can you run this test successfully?

cp2k/tests/ATOM/regtest-pseudo/C_basis3.inp

If yes, adapt your input accordingly. 
If not, you have to check your cp2k implementation.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Mohammad Shakiba" 
Sent by: cp... at googlegroups.com
Date: 07/11/2019 01:23PM
Subject: Re: [CP2K:11966] Write GTH psedopotential to UPF format using ATOM

Dear Juerg Hutter,

Thanks for your reply but that does not work. I changed the RUN_TYPE to ENERGY and it created an empty UPF file. I tried that with two computers but that did not work. If I couldn't use ATOM is there any place that I can access exactly the same pseudopotentials in UPF format?

Thanks.

On Thursday, July 11, 2019 at 12:14:06 PM UTC+4:30, jgh wrote:Hi 
 
please remove the option HIGH 
 
&PRINT 
    &UPF_FILE 
      FILENAME Cd.UPF 
    &END 
&END 
 
this will work. 
 
regards 
 
Juerg Hutter 
-------------------------------------------------------------- 
Juerg Hutter                         Phone : ++41 44 635 4491 
Institut für Chemie C                FAX   : ++41 44 635 6838 
Universität Zürich                   E-mail: h... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----c... at googlegroups.com wrote: ----- 
To: "cp2k" <c... at googlegroups.com> 
From: "Mohammad Shakiba"  
Sent by: c... at googlegroups.com 
Date: 07/10/2019 09:50PM 
Subject: [CP2K:11961] Write GTH psedopotential to UPF format using ATOM 
 
Hello everyone, 
 
I wanted to use the GTH pseudo potential in Quantum espresso and I used ATOM compiled with CP2K. However, it does not write the UPF file for me. Can anyone help me in this regard? Thanks in advance. 
 
My input is the same as in https://github.com/juerghutter/GTH/tree/master/PBE/Cd/q12 plus the '&UPF_FILE' as follows: 
 
&PRINT 
    &UPF_FILE HIGH 
      FILENAME Cd.UPF 
    &END 
&END 
 
but it does not write the UPF file. 
 
By the way if I cannot generate the UPF file is there anyway to use a UPF file in CP2K? Or is there any software I can use to convert GTH pseudopotential to UPF format?  
   
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