<div dir="ltr">Thank you for the comment. I'm going to do BSSE calculations to see whether I can achieve the correct amount for adsorption energy. <div>Just a follow up question: I should use geometry optimized structure in BSSE corrections, is that right? </div><div>my apologies if the question is very rudimentary. On Friday, April 7, 2017 at 8:57:09 AM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi correcting for the BSSE would be my best guess. 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="2J-XEOVPBQAJ" 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="2J-XEOVPBQAJ" 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="2J-XEOVPBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Amin Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="2J-XEOVPBQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 04/06/2017 07:26PM Subject: [CP2K:8913] Mismatching between CP2K and VASP results - Adsorption Energy Dear CP2K experts/users,I'm working on catalysts and have recently started to work with CP2K. For the first step of my journey through CP2K I'm trying to replicate the results for CO2 adsorption on Anatase (001) surface that's been done previously by using VASP in our group.Unfortunately, the results that I get for adsorption energy from CP2K are far from the results published in literature (done by other packages such as VASP). I'm struggling with finding the source of problem but after trying different modifications (Slab size, Cutoff, Basis sets, Dispersion corrections, etc) still couldn't achieve the correct amount of adsorption energy. - The best result that I've achieved is about -38.08 kcal/mol (with DZVP basis sets for C & O) (I tested DZVP, DZVP-SR, TZVP, TZV2P basis sets, but the least variation from the results of literature was for DZVP) - The result for adsorption energy achieved by VASP for the same structure is -34.41 kcal/mol (without zero point energy correction)- I'm using CP2K version 2.6. the newer versions are not available for me at the moment.I would really appreciate if someone could take a look to my input, xyz and output (excel table) files and let me know about any possible problem with them.. &GLOBAL PROJECT c-dzvp RUN_TYPE GEO_OPT PRINT_LEVEL LOW EXTENDED_FFT_LENGTHS&END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS LSD MULTIPLICITY 1 CHARGE 0 &MGRID CUTOFF 1200 REL_CUTOFF 60 &END MGRID &QS METHOD GPW EPS_DEFAULT 1.0E-10 &END QS &POISSON PERIODIC XYZ &END POISSON &SCF SCF_GUESS EPS_SCF 1.0E-6 MAX_SCF 140 &OT PRECONDITIONER FULL_ALL MINIMIZER CG &END OT &OUTER_SCF MAX_SCF 20 EPS_SCF 1.0E-6 &END OUTER_SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) REFERENCE_FUNCTIONAL PBE CALCULATE_C9_TERM .FALSE. PARAMETER_FILE_NAME /dftd3.dat R_CUTOFF 15.0 &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL ABC 15.138 15.138 30.000 PERIODIC XYZ &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME ./<a href="http://c.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fc.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGwy70i0F4OvBliGUdyFxTm0WDJCg';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fc.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGwy70i0F4OvBliGUdyFxTm0WDJCg';return true;">c.xyz</a> &END &KIND C ELEMENT C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND Ti ELEMENT Ti BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q12 &END KIND &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &PRINT &TOTAL_NUMBERS ON &END TOTAL_NUMBERS &END PRINT&END FORCE_EVAL&MOTION &GEO_OPT OPTIMIZER BFGS MAX_FORCE 4.500000E-004 &END &CONSTRAINT &FIXED_ATOMS LIST 0..95 &END FIXED_ATOMS &END CONSTRAINT&END MOTION -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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[attachment "<a href="http://c48.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fc48.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEqPwj7LO7dtP24deKcgmfq8v4c6w';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fc48.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEqPwj7LO7dtP24deKcgmfq8v4c6w';return true;">c48.xyz</a>" removed by Jürg Hutter/at/UZH] [attachment "<a href="http://c192.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fc192.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH83smq82V8Rs5y1IBeN4foqGvVdw';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fc192.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNH83smq82V8Rs5y1IBeN4foqGvVdw';return true;">c192.xyz</a>" removed by Jürg Hutter/at/UZH] [attachment "Output.xlsx" removed by Jürg Hutter/at/UZH] </blockquote></div></div>