<div dir="ltr">Hi Hutter,<div> 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?</div><div> With my best regards,</div><div> Zhi 在 2018年12月12日星期三 UTC-8下午11:56:59，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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 href="javascript:" target="_blank" gdf-obfuscated-mailto="IWexItt1BwAJ" 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="IWexItt1BwAJ" 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="IWexItt1BwAJ" 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="IWexItt1BwAJ" 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="IWexItt1BwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">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>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. -- 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 href="javascript:" target="_blank" gdf-obfuscated-mailto="IWexItt1BwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="IWexItt1BwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">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>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div></div>