<div dir="ltr"><div>Dear Juerg Hutter,</div><div> </div><div>Thank you so much, I changed it accordingly and now works properly. </div> On Thursday, July 11, 2019 at 3:56:52 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 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: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="a-aIechYDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="a-aIechYDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="a-aIechYDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "Mohammad Shakiba" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="a-aIechYDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> 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: <a>h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a>c...@googlegroups.com</a>> From: "Mohammad Shakiba" Sent by: <a>c...@googlegroups.com</a> 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 <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/juerghutter/GTH/tree/master/PBE/Cd/q12</a> 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? -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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