[CP2K-user] [CP2K:11961] Write GTH psedopotential to UPF format using ATOM

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jul 11 07:44:03 CET 2019


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: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Mohammad Shakiba" 
Sent by: cp... 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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