<div dir="ltr">Hi Matt,<div>Although TPSS all electron calculation works with latest version of cp2k, but the results are not reliable.</div><div>I have calculate the binding energy in water dimer. I found 3.88kcal/mol from all electron calculation.</div> <div>Where as 4.99 kcal/mol was found from GPW code with GTH-PBE pseudo.</div><div>Thanks</div><div> </div><div> </div></div><div class="gmail_extra"> <div class="gmail_quote">On Thu, Apr 10, 2014 at 6:00 PM, Ananya Mondal <<a href="mailto:ananya...@gmail.com" target="_blank">ananya...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div> Hi, Thanks for the help. </div>Today I have update the cp2k and compile with inten and gfortran. </div>This input works with gnu compiler but crashed with intel exicutable. </div>I my standard out file i found few lines like mixed_precision : F ----------------------------------- OT ---------------------------------------<div class=""> Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ </div> PROBLEM ::::: 1 -1 1 -1 0 PROBLEM ::::: 1 -1 1 -1 0 0 0 PROBLEM ::::: 1 1 1 1 0 PROBLEM ::::: 1 1 1 1 0 0 0 PROBLEM ::::: 1 -1 1 -1 2 PROBLEM ::::: 1 -1 1 -1 2 </div>Thanks Ananya <div><div> </div> </div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"> <div class="gmail_quote">On Thu, Apr 10, 2014 at 7:59 AM, <<a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> Hi yes, there is a bug in the GAPW code for meta functionals. You can also call it an inconsistency in a local expansion. In the latest version, some of the problems have been fixed, but there are still some problems remaining. It is on my todo list, unfortunately not very high. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491" target="_blank">++41 44 635 4491</a> Institut für Chemie FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838" target="_blank">++41 44 635 6838</a> Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> From: Matt W Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> Date: 04/10/2014 01:46PM Subject: [CP2K:5158] Re: TPSS all electron calculation Convergence problem <div><div> Which version of cp2k are you running? Could you try updating to the latest version (2.6) and see if that improves things? I got similar output to you with an old 2.5 executable, but 2.6 from mid March converges OK (but with some warnings from qs_vxc_atom). Matt On Thursday, April 10, 2014 5:48:25 AM UTC+1, Ananya mondal wrote: I am trying to perform all electron calculation(GAPW) with TPSS functional for water dimer. The wave function is not converging at all. This all electron input work fine for PBE, BLYP functional. It also works for GPW with pseudopotentials (TPSS). only the GAPW all electron calculation with TPSS is not working. I dont understand, why the all electron calculation in not converging for TPSS? Any help/tips/comments/suggestions would be greatly appreciated. Thanking you Ananya Here is my input &GLOBAL PRINT_LEVEL LOW RUN_TYPE ENERGY PROGRAM CP2K &END GLOBAL &FORCE_EVAL METHOD QUICKSTEP STRESS_TENSOR DIAGONAL_ANALYTICAL &DFT BASIS_SET_FILE_NAME ./EMSL_BASIS_SETS POTENTIAL_FILE_NAME ./POTENTIAL &SCF MAX_SCF 40 EPS_SCF 1.0E-7 &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 10 OPTIMIZER DIIS &END OUTER_SCF &OT PRECONDITIONER FULL_ALL MINIMIZER DIIS N_DIIS 7 &END OT &END SCF &QS METHOD GAPW &END QS &MGRID CUTOFF 400 COMMENSURATE REL_CUTOFF 50 NGRIDS 5 &END MGRID &POISSON POISSON_SOLVER MT PERIODIC NONE &END POISSON &XC &XC_GRID XC_SMOOTH_RHO NN50 XC_DERIV NN50_SMOOTH &END XC_GRID &XC_FUNCTIONAL &TPSS &END TPSS &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 15 15 15 PERIODIC NONE &END CELL &COORD O 0.000000 2.000000 1.934413 H 0.000000 1.242864 2.520545 H 0.000000 2.757136 2.520545 O 2.500000 2.000000 1.934413 H 2.500000 1.242864 2.520545 H 2.500000 2.757136 2.520545 &END COORD &KIND H BASIS_SET 6-311G2df2dp POTENTIAL ALL # LEBEDEV_GRID 50 # RADIAL_GRID 100 &END KIND &KIND O BASIS_SET 6-311G2df2dp POTENTIAL ALL # LEBEDEV_GRID 50 # RADIAL_GRID 100 &END KIND &END SUBSYS &END FORCE_EVAL Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 2.9 0.28680281 -146.4382900749 -1.46E+02 2 OT DIIS 0.15E+00 3.1 0.13195840 -149.0891226735 -2.65E+00 3 OT DIIS 0.15E+00 3.1 0.07382722 -144.5227212385 4.57E+00 4 OT DIIS 0.15E+00 3.1 0.06245914 -139.8841999511 4.64E+00 5 OT DIIS 0.15E+00 3.1 0.06074041 -138.1516270155 1.73E+00 6 OT DIIS 0.15E+00 3.1 0.05719345 -134.5732317600 3.58E+00 7 OT DIIS 0.15E+00 3.0 0.05358596 -135.4770500946 -9.04E-01 8 OT DIIS 0.15E+00 3.1 0.04959012 -133.4013157915 2.08E+00 9 OT DIIS 0.15E+00 3.1 0.04795683 -131.0209848308 2.38E+00 10 OT SD 0.15E+00 3.1 0.04875886 -132.1314640284 -1.11E+00 11 OT SD 0.15E+00 3.1 0.04693364 -131.1972966478 9.34E-01 12 OT SD 0.15E+00 3.1 0.04884255 -130.3436218944 8.54E-01 13 OT SD 0.15E+00 3.1 0.05169549 -129.6474103560 6.96E-01 14 OT SD 0.15E+00 3.1 0.05528350 -129.1221198131 5.25E-01 15 OT SD 0.15E+00 3.1 0.05957467 -128.7788404040 3.43E-01 16 OT SD 0.15E+00 3.0 0.06451268 -128.6327005510 1.46E-01 17 OT SD 0.15E+00 3.1 0.06997443 -128.7009996096 -6.83E-02 18 OT DIIS 0.15E+00 3.1 0.07575677 -128.9995502475 -2.99E-01 19 OT SD 0.15E+00 3.0 0.22963180 -128.5005304404 4.99E-01 20 OT DIIS 0.15E+00 3.1 0.08627405 -132.8277908379 -4.33E+00 21 OT SD 0.15E+00 3.1 0.19606169 -128.9623610095 3.87E+00 22 OT SD 0.15E+00 3.1 0.07829947 -132.2315555415 -3.27E+00 23 OT SD 0.15E+00 3.1 0.07591620 -132.5237962842 -2.92E-01 24 OT DIIS 0.15E+00 3.1 0.07924729 -133.0720133162 -5.48E-01 25 OT DIIS 0.15E+00 3.1 0.09153564 -133.2377568795 -1.66E-01 26 OT SD 0.15E+00 3.1 0.07143914 -134.4692220686 -1.23E+00 27 OT SD 0.15E+00 3.1 0.07107611 -134.9375410584 -4.68E-01 28 OT DIIS 0.15E+00 3.1 0.07255015 -135.5760928203 -6.39E-01 29 OT SD 0.15E+00 3.1 0.10227544 -139.2661842858 -3.69E+00 30 OT DIIS 0.15E+00 3.1 0.07013767 -139.3811315094 -1.15E-01 31 OT DIIS 0.15E+00 3.1 0.11151888 -140.7151200889 -1.33E+00 32 OT DIIS 0.15E+00 3.1 0.09004388 -139.4325899506 1.28E+00 33 OT DIIS 0.15E+00 3.1 0.05575003 -141.3654232468 -1.93E+00 34 OT DIIS 0.15E+00 3.1 0.05924751 -142.3775805771 -1.01E+00 35 OT DIIS 0.15E+00 3.1 0.04876020 -142.7987211208 -4.21E-01 36 OT DIIS 0.15E+00 3.1 0.04195398 -143.3829639442 -5.84E-01 37 OT DIIS 0.15E+00 3.1 0.04316115 -143.8834354918 -5.00E-01 38 OT SD 0.15E+00 3.1 0.06937889 -143.2120714732 6.71E-01 39 OT DIIS 0.15E+00 3.1 0.05132779 -144.1106975560 -8.99E-01 40 OT DIIS 0.15E+00 3.1 0.04064155 -143.7347190323 3.76E-01 *** SCF run NOT converged *** -- 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="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">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="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </div></div></blockquote></div> </div> </div></div></blockquote></div> </div>