<div dir="ltr">Oh, come on now. Typical papers with PW codes report convergence to 1 meV per formula unit or similar. I think you are quite safe! <div><br></div><div>It is a definite improvement, no?<br><br>On Monday, April 30, 2018 at 2:10:45 PM UTC+1, simin pahlavi wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Dear Matheu,</div><div>As you guide, I changed the XC_SMOOTH_RHO NONE XC_DERIV PW</div><div>parts , and also I am asking for ngrids 1. but still I dont see a clear convergence in cuttoff. Is it possible that there is a random number generator somewhere in my input?</div><div>I really appreciate any helps in advance.</div><div><br></div><div> cutoff energy</div><div><div> 50.0000000000 -230.8714667076 0</div><div> 100.0000000000 231.7994590012 0</div><div> 150.0000000000 -231.8316639575 0</div><div> 200.0000000000 -231.8369041137 0</div><div> 250.0000000000 -231.8375305477 0</div><div> 300.0000000000 -231.8377198370 0</div><div> 350.0000000000 -231.8375224535 0</div><div> 400.0000000000 -231.8375088884 0</div><div> 450.0000000000 -231.8375120028 0</div><div> 500.0000000000 -231.8375120028 0</div><div> 550.0000000000 -231.8375100426 0</div><div> 600.0000000000 -231.8375088384 0</div></div><div><br></div><div><br></div><div>&GLOBAL</div><div> PRINT_LEVEL MEDIUM</div><div> PROJECT HH</div><div> RUN_TYPE ENERGY</div><div># SEED 300</div><div>&END GLOBAL</div><div><br></div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div># WFN_RESTART_FILE_NAME HH</div><div> BASIS_SET_FILE_NAME ../BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ../GTH_POTENTIALS</div><div> CHARGE 0</div><div> MULTIPLICITY 6</div><div> &MGRID</div><div> NGRIDS 1</div><div> CUTOFF LT_cutoff</div><div> REL_CUTOFF LT_rel_cutoff</div><div> # CUTOFF LT_cutoff </div><div> &END</div><div> &QS</div><div> # ! use the GPW method (i.e. pseudopotential based calculations with the Gaussian and Plane Waves scheme).</div><div> # METHOD GPW </div><div> # ! default threshold for numerics ~ roughly numerical accuracy of the total energy per electron,</div><div> # ! sets reasonable values for all other thresholds.</div><div> # EPS_DEFAULT 1.0E-10 </div><div> # ! used for MD, the method used to generate the initial guess.</div><div> EXTRAPOLATION ASPC</div><div> EPS_DEFAULT 1.0E-10</div><div># WF_INTERPOLATION PS</div><div># EXTRAPOLATION_ORDER 3</div><div> METHOD GPW</div><div> &END</div><div> &POISSON</div><div> PERIODIC XYZ ! </div><div> &END</div><div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 5.e-7</div><div> MAX_SCF 1</div><div> &OT</div><div> !an accurate preconditioner suitable also for larger systems</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> !the most robust choice (DIIS might sometimes be faster, but not as stable).</div><div> MINIMIZER DIIS</div><div> &END OT</div><div> &OUTER_SCF</div><div> TYPE NONE</div><div> OPTIMIZER NONE</div><div> EPS_SCF 5.0E-7</div><div> MAX_SCF 1</div><div> &END OUTER_SCF</div><div> &END SCF</div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &XC_GRID</div><div> # XC_SMOOTH_RHO NN50</div><div> # XC_DERIV NN50_SMOOTH</div><div> XC_SMOOTH_RHO NONE</div><div> XC_DERIV PW</div><div><br></div><div> &END XC_GRID</div><div> &VDW_POTENTIAL</div><div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> PARAMETER_FILE_NAME ../../dftd3.dat</div><div> REFERENCE_FUNCTIONAL PBE</div><div> CALCULATE_C9_TERM TRUE</div><div> REFERENCE_C9_TERM TRUE</div><div> LONG_RANGE_CORRECTION TRUE</div><div> VERBOSE_OUTPUT TRUE</div><div> R_CUTOFF 15.0</div><div> &END PAIR_POTENTIAL</div><div> &END VDW_POTENTIAL</div><div> &END XC</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC 16.0 16.0 16.0</div><div> PERIODIC XYZ</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORDINATE XYZ</div><div> COORD_FILE_NAME ../structure</div><div> CONNECTIVITY OFF</div><div> # &TOPOLOGY</div><div> # COORDINATE XYZ</div><div> #COORD_FILE_NAME Fin-struct.xyz </div><div> # CONNECTIVITY OFF</div><div> &END TOPOLOGY</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div> </div></div><div> </div><br>On Monday, April 23, 2018 at 10:41:00 PM UTC+2, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Sorry, I posted too quickly without really looking at your setup.<div><br></div><div>The big problem for you is the XC_GRID settings. </div><div><br></div><div><div> &XC_GRID</div><div> XC_SMOOTH_RHO NN50</div><div> XC_DERIV NN50_SMOOTH</div><div> &END XC_GRID</div></div><div><br></div><div>You really do not want to be using heavy smoothing, especially for this purpose. These settings (see original paper) help get reasonable forces with a rather low cutoff, but as you increase the cutoff lead to you continuously redefining the XC functional you use (you are smoothing over different areas of real space), so they do not converge.</div><div><br></div><div>Try changing to the defaults</div><div><br></div><div><div><div> &XC_GRID</div><div> XC_SMOOTH_RHO NONE</div><div> XC_DERIV PW</div><div> &END XC_GRID</div></div></div><div><br></div><div>you should see at least a significant improvement.</div><div><br></div><div>Matt<br><br>On Monday, April 23, 2018 at 6:38:35 PM UTC+1, simin pahlavi wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Also for ngrid 1 the output is:<div>shouldn't we not see any changes less than 10e-7 in energy with changing cutoff?</div><div>I relay appreciate any help here<br><div><br><div> 50.0000000000 -230.3665655634 0</div><div> 100.0000000000 -231.5201721491 0</div><div> 150.0000000000 -231.6333696011 0</div><div> 200.0000000000 -231.6954662742 0</div><div> 250.0000000000 -231.7211472374 0</div><div> 300.0000000000 -231.7441677975 0</div><div> 350.0000000000 -231.7546966069 0</div><div> 400.0000000000 -231.7608341845 0</div><div> 450.0000000000 -231.7712553463 0</div><div> 500.0000000000 -231.7712553463 0</div><div> 550.0000000000 -231.7762288308 0</div><div> 600.0000000000 -231.7833659880 0</div><div><br></div>On Monday, April 23, 2018 at 6:55:33 PM UTC+2, simin pahlavi wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div><div>Dear Matteu,<br></div><div>Thank you very much for your quick answer,</div><div>I am not sure what did you mean by " Your set up is converged at the lowest setting you report",</div><div> because after first few step with convergence I had a different energy in next cutoffs. </div><div>but the result for lower cutoff is as the following.</div><div>Can I ask where is the suitable cutoff is now? and why you say so?</div><div><br></div><div><div> Grid cutoff vs total energy</div><div># Date: Mon Apr 23 18:44:42 CEST 2018</div><div># REL_CUTOFF = 60</div><div># Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on grid 3 | NG on grid 4</div><div> 50.0 -230.3665656028 88679 13322 48 0</div><div> 100.0 -231.5201721496 69162 25725 7162 0</div><div> 150.0 231.6333696411 66211 22468 13322 48</div><div> 200.0 -231.6954662441 48271 28520 25210 48</div><div> 250.0 -231.7211472373 45554 27891 28476 128</div><div> 300.0 -231.7441677949 43072 26090 25725 7162</div><div> 350.0 -231.7546966111 43072 23982 22834 12161</div><div> 400.0 -231.7608341848 40587 25752 23501 12209</div><div> 450.0 -231.7712553838 36594 29617 22468 13370</div><div> 500.0 -231.7712553419 31682 21399 35598 13370</div><div> 550.0 -231.7762288293 24651 26716 28756 21926</div><div> 600.0 -231.7833659579 24651 23620 28520 25258</div></div><div><br></div><div>with best regards</div><div>Simin</div><br>On Monday, April 23, 2018 at 2:57:15 PM UTC+2, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>To see really clean convergence you need to turn off multigrids (set ngrids 1).<br></div><div><br></div><div>Your set up is converged at the lowest setting you report.</div><div><br></div><div>We need a new tutorial on how to get happy pw settings.</div><br>On Monday, April 23, 2018 at 11:38:03 AM UTC+1, simin pahlavi wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear aal,<div>Hello. </div><div>I am trying to find a suitable cutoff for my DFT calculation on hydrocarbons according to the cp2k manual </div><div><a href="https://www.cp2k.org/howto:converging_cutoff" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Aconverging_cutoff\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFHeI16YFpXApR5fGmB8YOPSHi7nQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Aconverging_cutoff\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFHeI16YFpXApR5fGmB8YOPSHi7nQ';return true;">https://www.cp2k.org/howto:<wbr>converging_cutoff</a>. I appriciate any help in advance.<br></div><div>The results never converge and the calculated output for REL_CUTOFF = 60, is as following:</div><div> </div><div><div># Grid cutoff vs total energy</div><div># Date: Fri Apr 20 20:39:04 CEST 2018</div><div># REL_CUTOFF = 60</div><div># Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on grid 3 | NG on grid 4</div><div> 800.0 -231.7994673423 73445 28476 128 0</div><div> 850.0 -231.7994673423 73445 28476 128 0</div><div> 900.0 -231.8023753152 69162 25725 7162 0</div><div> 950.0 -231.8023753152 69162 25725 7162 0</div><div>1000.0 -231.8065368280 69162 25725 7162 0</div><div>1050.0 -231.8065368280 69162 25725 7162 0</div><div>1100.0 -231.8065368280 67054 27833 7162 0</div><div>1150.0 -231.8129239556 67054 22834 12161 0</div><div>1200.0 -231.8129239556 67054 22834 12161 0</div><div>1250.0 -231.8129239556 67054 22834 12161 0</div><div>1300.0 -231.8129239556 66339 23501 12209 0</div><div>1350.0 -231.8129239556 66339 23501 12161 48</div><div>1400.0 -231.8148206637 66259 22420 13322 48</div><div>1450.0 -231.8148206637 66211 22468 13322 48</div><div>1500.0 -231.8148206637 66211 22468 13322 48</div><div>1550.0 -231.8158559068 63323 25356 13322 48</div><div>1600.0 -231.8175292623 57217 31462 13322 48</div></div><div>******************************<wbr>******************************<wbr>********************</div><div>Also my input file is :</div><div>******************************<wbr>******************************<wbr>******************</div><div><div>&GLOBAL</div><div> PRINT_LEVEL MEDIUM</div><div># WALLTIME 36:00:00 # changed</div><div> PROJECT cuttoff-test</div><div> RUN_TYPE ENERGY</div><div> SEED 300</div><div>&END GLOBAL</div><div><br></div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ../data/BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ../data/GTH_POTENTIALS</div><div> CHARGE 0</div><div> MULTIPLICITY 1</div><div> &MGRID</div><div> NGRIDS 4</div><div> CUTOFF LT_cutoff</div><div> REL_CUTOFF LT_rel_cutoff</div><div> &END</div><div> &QS</div><div> EPS_DEFAULT 1.0E-10</div><div> WF_INTERPOLATION PS</div><div> EXTRAPOLATION_ORDER 3</div><div> METHOD GPW</div><div> &END</div><div><br></div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 5.e-7</div><div> MAX_SCF 1</div><div> &OT</div><div> MINIMIZER DIIS</div><div> &END OT</div><div> &OUTER_SCF</div><div> TYPE NONE</div><div> OPTIMIZER NONE</div><div> EPS_SCF 5.0E-7 </div><div> MAX_SCF 1</div><div> &END OUTER_SCF </div><div> &END SCF</div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &XC_GRID</div><div> XC_SMOOTH_RHO NN50</div><div> XC_DERIV NN50_SMOOTH</div><div> &END XC_GRID</div><div> &VDW_POTENTIAL </div><div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> PARAMETER_FILE_NAME ../data/dftd3.dat</div><div> REFERENCE_FUNCTIONAL PBE</div><div> CALCULATE_C9_TERM TRUE</div><div> REFERENCE_C9_TERM TRUE</div><div> LONG_RANGE_CORRECTION TRUE</div><div> VERBOSE_OUTPUT TRUE</div><div> R_CUTOFF 15.0</div><div> &END PAIR_POTENTIAL </div><div> &END VDW_POTENTIAL</div><div> &END XC</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> ABC 16.0 16.0 16.0</div><div> PERIODIC XYZ</div><div> &END CELL</div><div><br></div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q1</div><div> POTENTIAL GTH-PBE-q1</div><div> &END</div><div><br></div><div> &KIND C</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH-q4</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div><br></div><div><br></div><div> &TOPOLOGY</div><div> COORDINATE XYZ</div><div> COORD_FILE_NAME ../data/structure </div><div> CONNECTIVITY OFF</div><div> &END TOPOLOGY</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div></div><div><br></div><div><br></div><div><br></div></div></blockquote></div></blockquote></div></blockquote></div></div></div></blockquote></div></div></blockquote></div></blockquote></div></div>