<div dir="ltr">Thank you, Hutter!<div>I find it is very hard to set the rcut. I just use the previous parameter generated by others as initial guess:</div><div>U GTH-PBE-q14<o:p></o:p> 4 6 1 3<o:p></o:p> 0.259116883 2 255.436146002 535.840236742<o:p></o:p> 4<o:p></o:p> 0.363365625 2 -40.409712770 -126.450802173<o:p></o:p> 102.110246529<o:p></o:p> 0.422237675 2 -71.960451289 6.285415882<o:p></o:p> 11.018689584<o:p></o:p> 0.688845753 1 0.910063629<o:p></o:p> <span style="font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family: Calibri;mso-fareast-theme-font:minor-latin;mso-ansi-language:EN-US;mso-fareast-language: EN-US;mso-bidi-language:AR-SA"> 0.330950573 1 -42.101394751</div><div>But I find it is very tight as the r^loc in local part (the value is 0.259116883) is very small. So I just increase it to 0.48. And then I reoptimize the pseudopotential in CP2K. But it shows that the r^loc comes back to about 0.259 after the reoptimization.</div><div>How can you set the r^loc? Or how can you get the good initial guess?</div><div>With my best regards,</div><div>Zhi 在 2019年2月28日星期四 UTC-8上午2:22:11，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi what rcut are you referring to? There is only a radius set for the charge integration used for checking norm-conservation. That radius is covalent_radius*RCOV_MULTIPLICATION. 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="YL7mkyR0BwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="YL7mkyR0BwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="YL7mkyR0BwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="YL7mkyR0BwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ning...@gmail.com</a> Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="YL7mkyR0BwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 02/27/2019 07:31PM Subject: Re: [CP2K:11345] Generate the GTH pseudopotential by ATOM Hi Hutter, It seems that we can not fix the rcut in the non-local part. In principle, this parameter should be set by hand. We should choose a series of rcut, and then adjust the other parameters. But it can not be fixed in ATOM. So how can you choose the rcut when optimizing the pseudopotential? With my best regards, Zhi 在 2019年1月3日星期四 UTC-8上午8:55:35，jgh写道：Hi again, there is no easy way to find the parameters. You need to experiment and find out what works in your case. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a>cp...@googlegroups.com</a>> From: <a>ning...@gmail.com</a> Sent by: <a>cp...@googlegroups.com</a> Date: 01/02/2019 07:10AM Subject: Re: [CP2K:11091] Generate the GTH pseudopotential by ATOM Hi Hutter, I still have a question. How can I know the best parameters for each restart calculation? I always use the parameters which can obtain lowest value of object function. With my best regards, Zhi 在 2018年12月21日星期五 UTC-8上午1:12:02，jgh写道：Hi as said before, there is no unique solution to the problem. I gave you the parameters I use, but you can change them at your will. Use what works best for you. Yes, I also use frequent restarts with adjustments of parameters. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a>cp...@googlegroups.com</a>> From: <a>ning...@gmail.com</a> Sent by: <a>cp...@googlegroups.com</a> Date: 12/21/2018 07:09AM Subject: Re: [CP2K:11071] Generate the GTH pseudopotential by ATOM Hi Hutter, Thank you! I try to change the STEP_SIZE and MAX_FUN. I use the optimal parameter, and it can work. There is another problem. We will choose a series parameters as initial guess for pseudopotential optimization. Then we use the so-called optimal STEP_SIZE and MAX_FUN. But we always need to restart the optimization using the pseudopotential parameter of previous step as initial guess. Do we still use the same STEP_SIZE and MAX_FUN? I just use the same value. But I think we need to use adaptive STEP_SIZE. I know it is very hard to change the STEP_SIZE for each restart. By the way, I think we should also test the weight for each item in objective function. With my best regards, Zhi 在 2018年12月19日星期三 UTC-8上午12:45:36，jgh写道：Hi as I said in the last comment - it is an art - to choose the best parameter. You need some experience to get "optimal" performance/convergence. I usually play with these parameters STEP_SIZE 0.08 MAX_INIT 50 MAX_FUN 250 STEP_SIZE_SCALING 0.90 Start with large STEP_SIZE (0.1) and small MAX_FUN (50-100) and end with small STEP_SIZE (0.00001) and large MAX_FUN(5000). regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a>cp...@googlegroups.com</a>> From: <a>ning...@gmail.com</a> Sent by: <a>cp...@googlegroups.com</a> Date: 12/18/2018 08:15PM Subject: Re: [CP2K:11058] Generate the GTH pseudopotential by ATOM Hi Hutter, I find I need to restart the optimization for many times. It always needs 5000 restarting calculations using previous step GTH parameters. This process is so slow. How can I speed up this process? With my best regards, Zhi 在 2018年12月12日星期三 UTC-8下午11:56:59，jgh写道：Hi for many atoms you have to restart the optimization frequently until you reach sufficient convergence. For the restart you copy the GTH-PARAMETER to your input. Optimization is a kind of art. Choosing the parameter in the POWELL section is important for good performance. Still, it takes me often several 10'000 steps to reach reasonable results. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a>cp...@googlegroups.com</a>> From: <a>ning...@gmail.com</a> Sent by: <a>cp...@googlegroups.com</a> Date: 12/12/2018 06:39PM Subject: Re: [CP2K:11046] Generate the GTH pseudopotential by ATOM Hi Hutter, Thank you! I use your input file to generate the pseudopotential of Ti and I can reproduce your result. But I still have a question, the initial guess is nearly same with the final optimized pseudopotential. How can we get the better initial guess? These parameters include the R^cut and coefficients in non-local part and R^cut for each channel and h^ij coefficients in the local part. With my best regards, Zhi 在 2018年12月12日星期三 UTC-8上午12:08:27，jgh写道：Hi the optimization of GTH pseudos is not unique. Depending on your object function, starting point and convergence you can get rather different results. The performance of all these different pseudos should be rather similar though. There are also elements that can be tricky to get and many repeated optimizations and some 'magic' is needed to get good results. This is a generic input I am currently using to optimize potentials: &GLOBAL PROGRAM_NAME ATOM &END GLOBAL &ATOM ELEMENT Ti RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION ELECTRON_CONFIGURATION [Ne] 3s2 3p6 4s2 3d2 CORE [Ne] MAX_ANGULAR_MOMENTUM 3 &METHOD METHOD_TYPE KOHN-SHAM RELATIVISTIC DKH(3) &XC &XC_FUNCTIONAL &LIBXC FUNCTIONAL MGGA_X_SCAN &END LIBXC &LIBXC FUNCTIONAL MGGA_C_SCAN &END LIBXC &END XC_FUNCTIONAL &END XC &END METHOD &OPTIMIZATION EPS_SCF 1.e-7 &END &AE_BASIS BASIS_TYPE GEOMETRICAL_GTO &END AE_BASIS &PP_BASIS BASIS_TYPE GEOMETRICAL_GTO &END PP_BASIS &POTENTIAL PSEUDO_TYPE GTH &GTH_POTENTIAL 4 6 2 0 0.38300965389957 2 8.69526962380773 -0.69130398136282 3 0.32535306838298 2 2.49370385691556 3.69297179681161 -4.49419494638446 0.25460783706014 2 -4.62952832752021 8.87087769105041 -10.49552627066998 0.24470423408872 1 -9.41064468800323 &END CONFINEMENT_TYPE BARRIER CONFINEMENT 200. 4.0 12.0 &END POTENTIAL &POWELL ACCURACY 1.e-14 STEP_SIZE 0.08 MAX_INIT 50 MAX_FUN 250 STEP_SIZE_SCALING 0.90 WEIGHT_PSIR0 0.0 TARGET_POT_SEMICORE [eV] 0.003000 TARGET_POT_VALENCE [eV] 0.000300 TARGET_POT_VIRTUAL [eV] 0.003000 WEIGHT_POT_NODE 10.0 WEIGHT_POT_SEMICORE 2.0 WEIGHT_POT_VALENCE 5.0 WEIGHT_POT_VIRTUAL 1.0 &END &END ATOM You can find my recent optimized potentials for PBE, PBE0, SCAN, HF at my github repo (absolutely no warrenty!) <a href="https://github.com/juerghutter/GTH" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fjuerghutter%2FGTH\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFUAfC8QPoR9bVb_LWRHynmLIMC5g';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fjuerghutter%2FGTH\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFUAfC8QPoR9bVb_LWRHynmLIMC5g';return true;">https://github.com/juerghutter/GTH</a> regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a>cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a>cp...@googlegroups.com</a>> From: <a>ning...@gmail.com</a> Sent by: <a>cp...@googlegroups.com</a> Date: 12/12/2018 02:19AM Subject: [CP2K:11041] Generate the GTH pseudopotential by ATOM Hello, I need to generate the GTH pseudopotential and hope to use ATOM code in CP2K. But I find it is a little hard for me. The only thing I can do is just changing the initial guess of pseudopotential parameters. But there are so many parameters in GTH pseudopotential. The optimized pseudopotential changes slightly compared with initial guess. Can anyone tell me how to generate the GTH pseudopotential correctly by ATOM? I will be very appreciated! Best regards, Zhi -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a>cp2k+...@googlegroups.com</a>. To post to this group, send email to <a>cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. 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