<div dir="ltr">Juerg,<div> </div><div>Thanks again for guiding me. I am a little confused here. Please justify this for me. To my knowledge. All electron calculations means no pseudo-potential used. However, in GAPW, since plane wave basis functions are used, pseudo-potential is necessary in the code to be employed for inner core electrons to converge the calculations fast. So my understanding for "all electron calculations" means Gaussian basis only. Am I right? My point could be wrong (I just begin touching this field.) Can cp2k carry out calculations only with Gaussian basis set, even if it would be very slow for periodic system?</div><div> </div><div>Best,</div><div> </div><div>Tao</div><div> On Wednesday, February 14, 2018 at 2:19:49 AM UTC-6, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi all electron calculations require the GAPW method. Also here the total electrostatic energy of electron density and nuclear charges is calculated. The energy is calculated in several parts: main energy from solving Poisson equation in qs_ks_build_kohn_sham_matrix in qs_ks_methods.F CALL pw_poisson_solve One center terms in Vh_1c_gg_integrals in hartree_local_methods.F and the one and two-center self-energies in calculate_ecore_overlap in qs_core_energies. best regards Juerg -------------------------------------------------------------- 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="cESasTJ2BwAJ" 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="cESasTJ2BwAJ" 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="cESasTJ2BwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: tao yu Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="cESasTJ2BwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 02/13/2018 10:40PM Subject: Re: [CP2K:9995] Find Coulomb integral subroutine Juerg, Meanwhile, would you please let me know where I can find the code to carry out all-electron Hartree energy term calculation without using pseudo potentials? Best, Tao On Tuesday, February 13, 2018 at 9:02:12 AM UTC-6, jgh wrote:Hi this is difficult to answer, as CP2K (GPW) uses a special treatment of the electrostatic energy. Have a look into VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. <a href="http://dx.doi.org/10.1016/j.cpc.2004.12.014" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.cpc.2004.12.014\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF_PNdYatlqc3Qr1-MdE9ENjVpTgg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.cpc.2004.12.014\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNF_PNdYatlqc3Qr1-MdE9ENjVpTgg';return true;">http://dx.doi.org/10.1016/j.cpc.2004.12.014</a> If you can exactly state which part of the energy or what specific integral you are looking for, we probably can help you. 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: tao yu Sent by: <a>cp...@googlegroups.com</a> Date: 02/13/2018 03:23PM Subject: [CP2K:9991] Find Coulomb integral subroutine Hi, I would like to know to local the subroutine to calculate the electron-electron Coulomb integral and the corresponding references for the detailed calculation algorithm used in cp2k. Many thanks, Tao -- 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="cESasTJ2BwAJ" 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="cESasTJ2BwAJ" 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>