<div dir="ltr">Yes, if you use Center_coordinates, the calculation work well with 30A and with 15A.<div>The default periodicity and Psolver in cp2k is XYZ and periodic, as you can see in the manual:</div><div><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html">https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html</a><br></div><div><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#PERIODIC">https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#PERIODIC</a><br></div><div><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#list_ALPHA_BETA_GAMMA">https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#list_ALPHA_BETA_GAMMA</a><br></div><div><br></div><div>The wavelet solver needs that the system is centered in the cell, you can do it by hand or with the keyword.Wavelet is useful for non periodic calculations, and the periodic solver is useful for periodic calculations (In this case it is not necessary to center the system, due to the PBC).</div><div><br></div><div>Regards</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El sáb, 12 dic 2020 a las 6:31, DMITRII Drugov (<<a href="mailto:dresear...@gmail.com">dresear...@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Thanks for reply! Do you think I just need to add the following to my input of geometry optimisation?<div><div> &TOPOLOGY</div><div> &CENTER_COORDINATES</div><div> &END CENTER_COORDINATES</div><div> COORD_FILE_NAME <a href="http://name.xyz" target="_blank">name.xyz</a></div><div> COORD_FILE_FORMAT XYZ</div><div> &END</div><div><br></div><div>I remember I always had this error with periodic None and poison wavelet:</div><div><div><br></div><div> *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***</div><div> *** edges of the unit cell: wrong results in WAVELET solver ***</div></div><br></div><div>Do you know what if you avoid specification of periodicity type and poison algorithm, how CP2K consider you system?</div><div>I could optimised system my system with only cell dimension 30 30 30 A. I even didn't add Alpha Betta Gamma!</div><div>However, when I used same system with periodic None and poison wavelet, I got that "Density non-zero on the" error.</div><div><br></div><div>I am just wondering what I should add to periodic and poison section if I do ab initio NVT/NPT of bulk liquid system.</div><div><br></div><div>Thank you,</div><div>Dmitrii</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, December 11, 2020 at 4:09:13 PM UTC+11 Lucas Lodeiro wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi Dmitrii,<div>Remember that for non periodic calculations you have to set periodic none in poisson and cell sections. Also, the density have to be zero at edges for WAVELET solver, if not, the error</div><div><br></div><div> *** WARNING in pw/ps_wavelet_methods.F:236 :: Density non-zero on the ***<br> *** edges of the unit cell: wrong results in WAVELET solver ***<br></div><div><br></div><div>If you use a big cell (as yours, 30A it is a very big one, with 15A it is well) you can converge it without problems. But you have to center coordinates with &TOPOLOGY &CENTER_COORDINATES.</div><div>....</div><div> 27 Broy./Diag. 0.40E+00 2.4 0.00000030 -333.3086580732 -1.34E-06<br> 28 Broy./Diag. 0.40E+00 2.3 0.00000015 -333.3086567857 1.29E-06<br> 29 Broy./Diag. 0.40E+00 2.3 0.00000008 -333.3086557587 1.03E-06<br></div><div><br></div><div><br></div><div>Regards</div><div>Lucas Lodeiro</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El jue, 10 dic 2020 a las 21:51, DMITRII Drugov (<<a rel="nofollow">dre...@gmail.com</a>>) escribió:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Good day dear CP2K users, I am doing simple organic molecule optimization like Gaussian but with CP2K. I need it for future Ead on slab calculation. <div>I am curious how CP2K deal with periodicity in my case if I do not specify periodicity and poison solver here. I tried periodicity NONE and poison wavelet but my system couldn't converge. So, only when I avoid specification of periodicity and poison solver system converged without any problem.</div><div><br></div><div>Thank you,</div><div>Dmitrii</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT Na_2FSI_optimization_new </div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> CHARGE -1</div><div> MULTIPLICITY 1</div><div> &MGRID</div><div> CUTOFF 800</div><div> NGRIDS 5</div><div> REL_CUTOFF 70</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-12</div><div> WF_INTERPOLATION ASPC</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-7</div><div> MAX_SCF 1000</div><div> CHOLESKY INVERSE</div><div> ADDED_MOS 50</div><div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 300</div><div> &END SMEAR</div><div> &DIAGONALIZATION</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &MIXING</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.4<span style="white-space:pre-wrap"> </span> </div><div> NBROYDEN 8</div><div> &END MIXING</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL</div><div><span style="white-space:pre-wrap"> </span>&PBE</div><div><span style="white-space:pre-wrap"> </span>&END PBE</div><div> &END XC_FUNCTIONAL</div><div> &vdW_POTENTIAL</div><div> <span style="white-space:pre-wrap"> </span>DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div> <span style="white-space:pre-wrap"> </span> &PAIR_POTENTIAL</div><div> <span style="white-space:pre-wrap"> </span> PARAMETER_FILE_NAME dftd3.dat</div><div> <span style="white-space:pre-wrap"> </span>TYPE DFTD3</div><div> <span style="white-space:pre-wrap"> </span>REFERENCE_FUNCTIONAL PBE</div><div> <span style="white-space:pre-wrap"> </span>R_CUTOFF 15.0</div><div> <span style="white-space:pre-wrap"> </span>&END PAIR_POTENTIAL</div><div> &END vdW_POTENTIAL</div><div> &END XC</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 30.0 30.0 30.0</div><div> &END CELL</div><div> &COORD</div><div> O 3.875784 2.333214 1.212007</div><div> O 4.047601 -1.211041 -2.231536</div><div> N 3.859440 0.441161 -0.391139</div><div> S 3.259060 -0.860789 -1.079536</div><div> S 3.157056 1.138791 0.853627</div><div> O 1.802534 -0.898489 -1.184401</div><div> O 1.697555 1.182343 0.806192</div><div> F 3.560807 -2.011303 0.011361</div><div> F 3.436815 0.094298 2.052145</div><div> O -3.799998 -2.403884 1.112667</div><div> O -4.081076 1.270667 -2.184808</div><div> N -3.847626 -0.446220 -0.410714</div><div> S -3.258061 0.874137 -1.072693</div><div> S -3.150360 -1.150156 0.833473</div><div> O -1.805893 0.900768 -1.228617</div><div> O -1.690819 -1.090558 0.850150</div><div> F -3.507804 1.989537 0.068377</div><div> F -3.553757 -0.181601 2.059004</div><div> Na 0.000375 0.029194 -0.170563</div><div> &END COORD</div><div> &KIND F</div><div> BASIS_SET TZVP-MOLOPT-GTH </div><div> POTENTIAL GTH-PBE-q7</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND S</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND N</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q5</div><div> &END KIND</div><div> &KIND Na</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q9</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div> &GEO_OPT</div><div> OPTIMIZER LBFGS</div><div> MAX_ITER 300</div><div> &END GEO_OPT</div><div> &END MOTION</div><div> </div><div>!&EXT_RESTART</div><div><br></div></div> <p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" 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