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

[Mohammad Shakiba]

Dear Juerg Hutter,

Thank you so much, I changed it accordingly and now works properly.

On Thursday, July 11, 2019 at 3:56:52 PM UTC+4:30, jgh wrote:
>
> 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: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Mohammad Shakiba" 
> Sent by: c... at googlegroups.com <javascript:> 
> 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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