<div dir="ltr">Dear Juerg,<div> </div><div>would you please point me some papers which describe the details to carry out periodic boundary condition calculations implemented in cp2k? would you please guid me to find the segment in the code corresponding to the PBC calculations in the Coulomb energy calculations?</div><div> </div><div>Thank you very much!</div><div> </div><div>Best,</div><div> </div><div>Tao On Wednesday, February 14, 2018 at 8:18:37 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 Please consult the literature about the GAPW method: The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations G Lippert, J Hutter, M Parrinello Theoretical Chemistry Accounts 103 (2), 124-140 (1999) All-electron ab-initio molecular dynamics M Krack, M Parrinello Physical Chemistry Chemical Physics 2 (10), 2105-2112 (2000) 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="8or_FseJBwAJ" 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="8or_FseJBwAJ" 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="8or_FseJBwAJ" 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="8or_FseJBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 02/14/2018 03:09PM Subject: Re: [CP2K:9999] Find Coulomb integral subroutine Juerg, 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? Best, Tao On Wednesday, February 14, 2018 at 2:19:49 AM UTC-6, jgh wrote: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>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 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. 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