<div dir="ltr">Thank you very much for your advice dear Herr Hutter.<div> </div><div>Evgeniy вторник, 20 июня 2017 г., 15:20:36 UTC+3 пользователь jgh написал:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi this is a recurring question in this mailing list. Have a look at previous discussions for additional insight. The problem is related to the handling of real space grids and the assignment of basis functions to these grids. If you want to see a more or less smooth convergence using the single cutoff value you have to disable multiple grids (NGRIDS 1). An expert usage of multiple grids with special settings of - CUTOFF - REL_CUTOFF - NGRIDS - MULTIGRID_CUTOFF can also be used, but requires insight into the algorithms used. 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="DSsAAdQ2BQAJ" 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="DSsAAdQ2BQAJ" 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="DSsAAdQ2BQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Evgeniy Gr Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="DSsAAdQ2BQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 06/20/2017 01:04PM Subject: [CP2K:9130] cutoff value optimization question Hi! I am a beginner in CP2K and I encountered with such problem: when I carried out the test CUTOFF value optimization in single point mode the total energy has significant changes even at large CUTOFF values (350-500 Ry). The REL_CUTOFF value is constant (60 Ry). For test example I chose the small maleimide molecule. I tried to enlarge the cell volume (ABC = 30, 30, 30), but for larger cell I obtained the same picture for TOTAL_E changes. What am I doing wrong? I will be very grateful for your advices. My ultimate goal is to study the mechanisms of organic reactions in a solvent medium by DFT molecular dynamics.CUTOFF (Ry) TOTAL_E 50 -64.842624462853280 150 -66.596463098602229 200 -66.596086697673911 250 -66.593017494126642 300 -66.591148878993607 350 -66.590341443197801 400 -66.590268413708017 450 -66.590267280865888 500 -66.590221265788742 Input File: &GLOBAL PROJECT maleimide-CUT50 RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &KIND C ELEMENT C BASIS_SET DZVP-GTH-q4 POTENTIAL GTH-BP-q4 &END KIND &KIND N ELEMENT N BASIS_SET DZVP-GTH-q5 POTENTIAL GTH-BP-q5 &END KIND &KIND O ELEMENT O BASIS_SET DZVP-GTH-q6 POTENTIAL GTH-BP-q6 &END KIND &KIND H ELEMENT H BASIS_SET DZVP-GTH-q1 POTENTIAL GTH-BP-q1 &END KIND &CELL A 15.00000000 0.000000000 0.000000000 B 0.000000000 15.00000000 0.000000000 C 0.000000000 0.000000000 15.00000000 &END CELL &COORD C -1.34450 -0.60000 0.00000 C -1.34450 0.75700 0.00000 C -0.02500 -0.91990 0.00000 C -0.02500 1.07680 0.00000 N 0.91900 0.07840 0.00000 O 0.31260 -2.08220 0.00000 O 0.31270 2.23910 0.00000 H -2.23620 -1.24920 0.00000 H -2.23620 1.40620 0.00000 H 1.92530 0.07840 0.00000 &END COORD &END SUBSYS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS &QS EPS_DEFAULT 1.0E-9 &END QS &MGRID NGRIDS 4 CUTOFF 50 REL_CUTOFF 60 &END MGRID &XC &XC_FUNCTIONAL BP &END XC_FUNCTIONAL &END XC &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 1 &DIAGONALIZATION ON ALGORITHM STANDARD &END DIAGONALIZATION &MIXING T METHOD BROYDEN_MIXING ALPHA 0.4 BETA 0.5 NBROYDEN 8 &END MIXING &END SCF &END DFT &PRINT &TOTAL_NUMBERS ON &END TOTAL_NUMBERS &END PRINT &END FORCE_EVAL Evgeniy -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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