<div dir="ltr"><div>Dear Juerg Hutter,</div><div><br></div><div>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?</div><div><br></div><div>Thanks.<br></div><br>On Thursday, July 11, 2019 at 12:14:06 PM UTC+4:30, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>please remove the option HIGH
<br>
<br>&PRINT
<br>    &UPF_FILE
<br>      FILENAME Cd.UPF
<br>    &END
<br>&END
<br>
<br>this will work.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter                         Phone : ++41 44 635 4491
<br>Institut für Chemie C                FAX   : ++41 44 635 6838
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<br>Date: 07/10/2019 09:50PM
<br>Subject: [CP2K:11961] Write GTH psedopotential to UPF format using ATOM
<br>
<br>Hello everyone,
<br>
<br>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.
<br>
<br>My input is the same as in <a href="https://github.com/juerghutter/GTH/tree/master/PBE/Cd/q12" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fjuerghutter%2FGTH%2Ftree%2Fmaster%2FPBE%2FCd%2Fq12\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHW8-zm4A6nORz-xt81lPGTy152wQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fjuerghutter%2FGTH%2Ftree%2Fmaster%2FPBE%2FCd%2Fq12\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHW8-zm4A6nORz-xt81lPGTy152wQ';return true;">https://github.com/<wbr>juerghutter/GTH/tree/master/<wbr>PBE/Cd/q12</a> plus the '&UPF_FILE' as follows:
<br>
<br>&PRINT
<br>    &UPF_FILE HIGH
<br>      FILENAME Cd.UPF
<br>    &END
<br>&END
<br>
<br>but it does not write the UPF file.
<br>
<br>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? 
<br>  
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<br></blockquote></div>