<div>Hi Juerg,</div><div> </div><div>Thanks for your suggestions.</div><div><br>I'll shorten my question into one simple setence, so will not waste your time.</div><div>I want to make sure that the forms of TF and TFW funtionals are implemented from the Thomas-Fermi model and the Weizsacker correction to the Thomas-Fermi kinetic energy?<br> </div><div>Thank you!</div><div> </div><div>regards,</div><div>Joan</div><div>-----------------------------------------------------------------------</div><div>In case anyone is interested in the reason for such a stupid quetion. I'll explain as follows.</div> <div> I did some calculations by using TF and BLYP</div><div>functionals. When comparing the results, the energies of using TF functional+ BLYP are higher than BLYP. <br>It's strange for me since the TF model are hypothesized at 0 K, so the kinetic energy should be underestimated. However the outcomes are exactly opposite. Or maybe it has something to do with my inputfile...?</div> <div> </div><div>Thanks for any suggestion and hint.</div><div> </div><div>There are some data from my output file.</div><div> TF+BLYP BLYP</div><div>H -0.26489 -0.49740</div><div>He -1.35442 -2.83187</div> <div>CO2 -22.50647 -37.96400</div><div>CH4 -3.97605 -8.04579</div><div> </div><p style="text-align: left; margin-top: 0pt; margin-bottom: 0pt; margin-left: 0in; vertical-align: middle; unicode-bidi: embed; direction: ltr; word-break: normal; language: zh-TW; mso-line-break-override: none; punctuation-wrap: hanging;"> Please allow me to post my input file again.</p><div>&GLOBAL<br> PROJECT H<br> PRINT_LEVEL MEDIUM<br> RUN_TYPE ENERGY<br> &END GLOBAL<br> &FORCE_EVAL<br> METHOD QS<br> &DFT<br> BASIS_SET_FILE_NAME ~/cp2k/tests/QS/ALL_BASIS_SETS<br> POTENTIAL_FILE_NAME ~/cp2k/tests/QS/POTENTIAL<br> CHARGE 0<br> MULTIPLICITY 2<br> LSD</div><div> &QS</div><div> METHOD GPW</div><div> &END QS<br> &SCF<br> EPS_DIIS 1.0E-2<br> EPS_SCF 1.0E-8<br> MAX_SCF 100<br> SCF_GUESS ATOMIC<br> &OT T<br> ALGORITHM IRAC<br> &END OT<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL BLYP<br> &TF T<br> &END TF<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 10.0 10.0 10.0<br> &END CELL<br> &COORD<br> H 0.00000000 0.00000000 0.00000000<br> &END COORD<br> &KIND H<br> BASIS_SET DZVP-GTH-BLYP<br> POTENTIAL GTH-BLYP-q1<br> &END KIND<br> &END SUBSYS<br> &END FORCE_EVAL<br> <br><br><br></div><div class="gmail_quote">2011/11/21 <span dir="ltr"><<a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a>></span><br><blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" class="gmail_quote"> Hi<br> <br> the OFGPW code in CP2K is a leftover of a currently abandoned<br> project. It should be correct, although it is not well tested.<br> There are two problems with the implementation:<br> - you need local pseudopotentials<br> - convergence is very poor<br> Unless you are willing to invest a lot of time into the code<br> I would not recommend to start a project based on this implementation.<br> <div class="im"><br> regards<br> <br> Juerg<br> <br> --------------------------------------------------------------<br> Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a><br> Physical Chemistry Institute FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a><br> </div>University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a><br> <div class="im">Winterthurerstrasse 190<br> CH-8057 Zurich, Switzerland<br> ---------------------------------------------------------------<br> <br> -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br> To: cp2k <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>><br> From: joanyi Chen<br> Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> </div>Date: 11/20/2011 02:31PM<br> Subject: [CP2K:3619] Re: xc funtional - TFW<br> <div><div></div><div class="h5"><br> Hi Juerg,<br> <br> Thank you for your reply.<br> Actually I want to use orbital-free method to do calculations,<br> and TF and TFW are selected kinetic energy funtionals.<br> If I add OFGPW option for orbtial free under QS, does it make sense<br> for this calculation? Are there other parameters needed<br> to be set?(Sorry to bug you like this, it's just I only find the<br> OFGPW option from the keyword "orbital-free" in the manual.)<br> <br> Then, I just added the OFGPW option to see if it's ok, the notorious<br> forrtl: severe (174): SIGSEGV, segmentation fault occurred.<br> However, when I change OFGPW to GPW and GAPW, they work.<br> Wandering whether it's associated with setting of parameters?<br> <br> Thanks for any tip or hint.<br> regards,<br> Joan<br> On 11月18日, 下午5時19分, <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> wrote:<br> > Hi<br> ><br> > although I'm not perfectly sure, this might be a bug in the code.<br> > On the other hand I doubt that you want to do such a calculation.<br> > The TF and TFW functionals are kinetic energy functionals and<br> > do not make sense in the setup you have. Try some of the<br> > standard XC functionals.<br> ><br> > regards<br> ><br> > Juerg<br> ><br> > --------------------------------------------------------------<br> > Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a><br> > Physical Chemistry Institute FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a><br> > University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a><br> > Winterthurerstrasse 190<br> > CH-8057 Zurich, Switzerland<br> > ---------------------------------------------------------------<br> ><br> > -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----<br> ><br> > To: cp2k <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>><br> > From: joanyi Chen<br> > Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br> > Date: 11/16/2011 08:05AM<br> > Subject: [CP2K:3602] xc funtional - TFW<br> ><br> > Dear cp2k users,<br> > I'm trying to calculate single point energy on cp2k. According to<br> > [CP2K:2693], I encoutered almost the same issue. I was asked to add<br> > LSD under DFT, because of the odd number of electrons. Then, I added<br> > LSD, ran the script below, except the xc funtional part. I chose TF as<br> > the funtional. It works. After that, I change the xc funtional to TFW,<br> > the error comes along...<br> ><br> > Here is my input file<br> > &GLOBAL<br> > PROJECT CCH<br> > PRINT_LEVEL MEDIUM<br> > RUN_TYPE ENERGY<br> > &END GLOBAL<br> > &FORCE_EVAL<br> > METHOD QS<br> > &DFT<br> > BASIS_SET_FILE_NAME ~/cp2k/tests/QS/ALL_BASIS_SETS<br> > POTENTIAL_FILE_NAME ~/cp2k/tests/QS/POTENTIAL<br> > CHARGE 0<br> > MULTIPLICITY 2<br> > LSD<br> > &QS<br> > EPS_DEFAULT 1.0E-8<br> > &END QS<br> > &SCF<br> > EPS_DIIS 1.0E-14<br> > EPS_SCF 1.0E-8<br> > MAX_SCF 100<br> > SCF_GUESS ATOMIC<br> > &OUTER_SCF T<br> > &END OUTER_SCF<br> > &OT T<br> > ALGORITHM IRAC<br> > &END OT<br> > &END SCF<br> > &XC<br> > &XC_FUNCTIONAL<br> > &TFW T<br> > &END TFW<br> > &END XC_FUNCTIONAL<br> > &END XC<br> > &END DFT<br> > &SUBSYS<br> > &CELL<br> > ABC 8.0 4.0 4.0<br> > &END CELL<br> > &COORD<br> > C 0.00000000 0.00000000 -0.47096960<br> > C 0.00000000 0.00000000 0.73273419<br> > H 0.00000000 0.00000000 -1.53442998<br> > &END COORD<br> > &KIND H<br> > BASIS_SET DZVP-GTH-BLYP<br> > POTENTIAL GTH-BLYP-q1<br> > &END KIND<br> > &KIND C<br> > BASIS_SET DZVP-GTH-BLYP<br> > POTENTIAL GTH-BLYP-q4<br> > &END KIND<br> > &END SUBSYS<br> > &END FORCE_EVAL<br> > and the error.<br> > ************************************************************************<br> > *** 14:21:29 ERRORL2 in xc_rho_set_types:xc_rho_set_get processor 0<br> > ***<br> > *** err=-300 condition FAILED at line 434<br> > ***<br> ><br> > ************************************************************************<br> ><br> > ===== Routine Calling Stack =====<br> ><br> > 11 tfw_lsd_eval<br> > 10 xc_functional_eval<br> > 9 xc_rho_set_and_dset_create<br> > 8 xc_vxc_pw_create<br> > 7 qs_vxc_create<br> > 6 qs_ks_build_kohn_sham_matrix<br> > 5 qs_ks_update_qs_env<br> > 4 init_scf_loop<br> > 3 scf_env_do_scf<br> > 2 qs_energies_scf<br> > 1 CP2K<br> > CP2K| condition FAILED at line 434<br> > CP2K| Abnormal program termination, stopped by process number 0<br> ><br> > Any hint or suggestion will be helpful.<br> > Thank you!<br> ><br> > Joan<br> ><br> > --<br> > You received this message because you are subscribed to the Google Groups "cp2k" group.<br> > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> > To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> > For more options, visit this group athttp://<a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">groups.google.com/group/cp2k?hl=en</a>.<br> <br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>.<br> <br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>.<br> <br> </div></div></blockquote></div><br>