<div dir="ltr">Hi Juerg, Thank you for your email. I actually tried with different options and found that using MIXING METHOD DIRECT_P_MIXING helps to converge the energy. Please part of the input below. Anyway, I have to check very carefully the result of the SCAN functional. Thanks, Huy SCF_GUESS RESTART MAX_SCF 4000 EPS_SCF 1.0E-7 ADDED_MOS 400 CHOLESKY OFF &SMEAR ON METHOD energy_window WINDOW_SIZE 0.02 &END SMEAR &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &MIXING METHOD DIRECT_P_MIXING ALPHA 0.1 BETA 1.5 NBROYDEN 8 &END On Friday, March 2, 2018 at 7:40:25 AM UTC-8, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi it seems that the SCAN functional is even more sensitive to the small density/gradient/tau regime. For systems with large empty space with very low electron density it is very difficult to get tight convergence. 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="IkxsbrDGBAAJ" 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="IkxsbrDGBAAJ" 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="IkxsbrDGBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: huy pham Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="IkxsbrDGBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 03/01/2018 07:43AM Subject: [CP2K:10044] convergency problem using SCAN+rVV10 Hi All, I have the problem with the convergence when using SCAN+rVV10 functional for the very simple system with only one water molecule. The convergence just fluctuate around 0.002, and can not decrease more (see below). 1 OT DIIS 0.80E-01 54.9 0.00325654 -17.2027773693 -4.08E-07 2 OT DIIS 0.80E-01 27.5 0.00276549 -17.2027717490 5.62E-06 3 OT DIIS 0.80E-01 27.6 0.00376733 -17.2027529642 1.88E-05 4 OT DIIS 0.80E-01 27.5 0.00424108 -17.2027547590 -1.79E-06 5 OT DIIS 0.80E-01 27.6 0.00315550 -17.2027413567 1.34E-05 6 OT DIIS 0.80E-01 27.4 0.00191592 -17.2027409117 4.45E-07 7 OT SD 0.80E-01 27.5 0.00388064 -17.2027478523 -6.94E-06 8 OT DIIS 0.80E-01 27.6 0.00287957 -17.2027087049 3.91E-05 9 OT DIIS 0.80E-01 27.6 0.00156285 -17.2027379497 -2.92E-05 10 OT DIIS 0.80E-01 27.5 0.00129428 -17.2027445179 -6.57E-06 11 OT DIIS 0.80E-01 27.2 0.00161973 -17.2027517827 -7.26E-06 12 OT DIIS 0.80E-01 27.5 0.00220730 -17.2027652153 -1.34E-05 13 OT DIIS 0.80E-01 28.0 0.00127484 -17.2027571303 8.09E-06 14 OT DIIS 0.80E-01 27.5 0.00260157 -17.2027619579 -4.83E-06 15 OT DIIS 0.80E-01 27.8 0.00124040 -17.2027613316 6.26E-07 16 OT DIIS 0.80E-01 27.4 0.00161009 -17.2027627322 -1.40E-06 17 OT DIIS 0.80E-01 27.7 0.00270573 -17.2027633849 -6.53E-07 18 OT DIIS 0.80E-01 27.5 0.00143321 -17.2027609365 2.45E-06 19 OT DIIS 0.80E-01 27.6 0.00949434 -17.2027630484 -2.11E-06 20 OT DIIS 0.80E-01 27.6 0.00206430 -17.2027666772 -3.63E-06 21 OT DIIS 0.80E-01 27.3 0.00327081 -17.2027624981 4.18E-06 22 OT DIIS 0.80E-01 27.6 0.00140816 -17.2027603709 2.13E-06 23 OT DIIS 0.80E-01 27.6 0.00194449 -17.2027617267 -1.36E-06 24 OT DIIS 0.80E-01 27.5 0.00248205 -17.2027603408 1.39E-06 25 OT DIIS 0.80E-01 28.1 0.00317999 -17.2027635590 -3.22E-06 26 OT DIIS 0.80E-01 27.6 0.00376279 -17.2027604966 3.06E-06 27 OT DIIS 0.80E-01 27.4 0.00175908 -17.2027571292 3.37E-06 28 OT DIIS 0.80E-01 27.6 0.00113761 -17.2027575317 -4.02E-07 29 OT DIIS 0.80E-01 27.5 0.00631357 -17.2027592196 -1.69E-06 30 OT DIIS 0.80E-01 27.7 0.00129080 -17.2027564625 2.76E-06 31 OT DIIS 0.80E-01 27.3 0.00296235 -17.2027626012 -6.14E-06 32 OT DIIS 0.80E-01 27.6 0.00267161 -17.2027653970 -2.80E-06 33 OT DIIS 0.80E-01 27.6 0.00196123 -17.2027620008 3.40E-06 34 OT DIIS 0.80E-01 27.6 0.00344508 -17.2027683804 -6.38E-06 I tried many changes that was recommended from different posts in the forum (changing MINIMIZER, PRECONDITIONER, ENERGY_GAP, ...), but nothing works. I only have problem with SCAN+rVV10, I tried other functionals (B97M-rV which is also MGGA+rVV10, revPBE-D3, BLYP-D3, rVV10) and they all work. I don't know what was the problem. Could you please give me some suggestions? Has anyone perform the calculation with SCAN/SCAN+rVV10 successfully, if yes, can you send me one example of the input? I installed cp2k following this post: <a href="https://groups.google.com/forum/#!topic/cp2k/yJP-HRqx4Y0" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/forum/#!topic/cp2k/yJP-HRqx4Y0';return true;" onclick="this.href='https://groups.google.com/forum/#!topic/cp2k/yJP-HRqx4Y0';return true;">https://groups.google.com/forum/#!topic/cp2k/yJP-HRqx4Y0</a> Thanks, Huy Below is my input -------------------------------- &GLOBAL PROJECT WATER RUN_TYPE ENERGY IOLEVEL LOW &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 1200 NGRIDS 5 &END &QS EPS_DEFAULT 1.0E-18 WF_INTERPOLATION ASPC &END QS &SCF SCF_GUESS RESTART MAX_SCF 40 EPS_SCF 1.0E-9 &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL ENERGY_GAP 0.002 &END OT &OUTER_SCF MAX_SCF 40 EPS_SCF 1.0E-9 &END OUTER_SCF &PRINT &RESTART &EACH MD 0 &END &END RESTART &END PRINT &END SCF &POISSON PERIODIC NONE PSOLVER MT &END POISSON &XC &XC_FUNCTIONAL &LIBXC FUNCTIONAL MGGA_X_SCAN &END LIBXC &LIBXC FUNCTIONAL MGGA_C_SCAN &END LIBXC &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL NON_LOCAL &NON_LOCAL TYPE RVV10 PARAMETERS 15.7 0.0093 KERNEL_FILE_NAME rVV10_kernel_table.dat &END NON_LOCAL &END vdW_POTENTIAL &XC_GRID XC_DERIV NN50_SMOOTH &END XC_GRID &END XC &END DFT &SUBSYS &CELL ABC 25.0 25.0 25.0 PERIODIC NONE &END CELL &TOPOLOGY COORD_FILE_NAME <a href="http://file.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Ffile.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGS77vRHNT7ic6aWqPQk3xOX9NhHQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Ffile.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGS77vRHNT7ic6aWqPQk3xOX9NhHQ';return true;">file.xyz</a> COORD_FILE_FORMAT XYZ &CENTER_COORDINATES &END &END &KIND H BASIS_SET aug-QZV3P-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET aug-QZV3P-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND C BASIS_SET aug-QZV3P-GTH POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &GEO_OPT MAX_ITER 2000 RMS_FORCE 1.0E-6 MAX_FORCE 3.0E-6 RMS_DR 1.0E-5 MAX_DR 3.0E-5 &END &END -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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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>