<div dir="ltr">Hi, Cordial thanks to both!! Best regards chris Am Freitag, 12. Februar 2016 13:25:50 UTC+1 schrieb Zhendong Guo:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi， please ignore it directly. </div>Zhendong </div><div> <div class="gmail_quote">On Fri, Feb 12, 2016 at 11:08 AM, <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="EQjYHPeJGQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">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 this warning is related to a problem described in detail in M. Guidon et al J. Chem. Theory Comput. 2009, 5, 3010–3021 Your options are: 1) ignore it and hope your numerics is OK, very well possible as you are using a small ADMM basis 2) go to a larger simulation box 3) Switch to the truncated PBE0 functional as described in the paper. Also have a look at the different integral screening options in order to make the calculation more stable. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a value="+41446354491">++41 44 635 4491</a> Institut für Chemie C FAX : <a value="+41446356838">++41 44 635 6838</a> Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="EQjYHPeJGQAJ" 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="EQjYHPeJGQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="EQjYHPeJGQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: Apostolidou Christina Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="EQjYHPeJGQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 02/12/2016 10:03AM Subject: [CP2K:7424] I need help for HSE-functional calculation <div><div> Dear cp2k developers, Please help me. I am trying to perform an AIMD-calculation with the HSE-functional. I get the following warning: *** 15:27:23 WARNING in hfx_types:hfx_create_neighbor_cells :: Periodic *** *** Hartree Fock calculation requested with use of a truncated or *** *** shortrange potential. The cutoff radius is larger than half the *** *** minimal cell dimension. This may lead to unphysical total energies. *** *** Reduce the cutoff radius in order to avoid possible problems. *** *** hfx_types.F line 1448 This is my input: &GLOBAL PROJECT auxpothse_funco19 RUN_TYPE MD PRINT_LEVEL LOW FFTW_PLAN_TYPE PATIENT &END GLOBAL &FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_ALL POTENTIAL_FILE_NAME POTENTIAL UKS multiplicity 2 &MGRID CUTOFF 280 REL_CUTOFF 40 NGRIDS 5 &END &QS EPS_FILTER_MATRIX 1.0E-12 EPS_PGF_ORB 1.0E-12 &END &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD MO_DIAG &END &SCF SCF_GUESS ATOMIC # SCF_GUESS RESTART MAX_SCF 1000 EPS_SCF 1.0E-5 &OT MINIMIZER CG PRECONDITIONER FULL_ALL ENERGY_GAP 0.002 &END &OUTER_SCF EPS_SCF 1.0E-5 MAX_SCF 20 &END &END # &LOCALIZE # METHOD CRAZY # MAX_ITER 2000 # USE_HISTORY # &PRINT # &WANNIER_CENTERS # &EACH # MD 8 # &END # IONS+CENTERS # FILENAME =<a href="http://ohradikal-wannier.xyz" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fohradikal-wannier.xyz\46sa\75D\46sntz\0751\46usg\75AFQjCNGKdd9JBuntFcG1zqxj9GBi3ortfA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fohradikal-wannier.xyz\46sa\75D\46sntz\0751\46usg\75AFQjCNGKdd9JBuntFcG1zqxj9GBi3ortfA';return true;">ohradikal-wannier.xyz</a> # &END # &END # &END &XC &XC_FUNCTIONAL &XWPBE SCALE_X -0.25 SCALE_X0 1.0 OMEGA 0.2 &END &PBE SCALE_X 0.0 SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &XC_GRID XC_DERIV NN10_SMOOTH XC_SMOOTH_RHO NN10 &END &HF &INTERACTION_POTENTIAL POTENTIAL_TYPE SHORTRANGE OMEGA 0.19 &END &SCREENING EPS_SCHWARZ 1.0E-10 &END FRACTION 0.25 &END &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE &END &END &END # &PRINT # &E_DENSITY_CUBE # &EACH # MD 8 # &END # FILENAME =Phenol-density.cube # APPEND # STRIDE 2 2 2 # &END # &END &END &SUBSYS &CELL ABC 9.988226 9.988226 9.988226 &END &COORD &END &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH AUX_FIT_BASIS_SET cFIT3 POTENTIAL GTH-PBE-q1 &END # &KIND C # BASIS_SET DZVP-MOLOPT-SR-GTH # POTENTIAL GTH-B3LYP-q4 # &END &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH AUX_FIT_BASIS_SET cFIT3 POTENTIAL GTH-PBE-q6 &END &END &END &MOTION &MD ENSEMBLE NVT STEPS 10000 TIMESTEP 0.5 &THERMOSTAT TYPE NOSE REGION MASSIVE &NOSE TIMECON 10 &END &END TEMPERATURE 370.15 &END &PRINT &RESTART &EACH MD 1 &END &END &END &END #&EXT_RESTART # RESTART_FILE_NAME -1.restart # RESTART_THERMOSTAT F #&END I tried also to vary the cutoff-radii in the SE-Section: There are the following subsections in which you can define the cutoff-radius: COULOMB, EXCHANGE, SCREENING, LR_CORRECTION. (I tried it also with very small cutoff-radii) Nothing helps! Does anyone has another idea or knows this problem? Maybe I forgot one keyword which defines the cutoff-radius? I need to take the HSE06 functional because I need the screened exchange in combination with the MIC in order to calculate my system as a condensed phase. Thank you! Best regards Christina Apostolidou -- 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="javascript:" target="_blank" gdf-obfuscated-mailto="EQjYHPeJGQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. 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For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" 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>. </div></div></blockquote></div> -- <div><div dir="ltr">Zhendong Guo <div><div>Phone: +41786943316</div><div>Email: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="EQjYHPeJGQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">zhend...@gmail.com</a></div><div> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="EQjYHPeJGQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">zhen...@epfl.ch</a>-------------------------------------------------------------------------------------------------</div></div></div></div> </div> </blockquote></div>