<div dir="ltr">Hi,<div><br></div><div>I still don't really see anything very wrong with the setup (it is a bit inefficient, use smaller MAX_SCF in inner loop and FULL_ALL or FULL_SINGLE_INVERSE preconditioner).</div><div><br></div><div>The initial structure seems very bad - are your coordinates/cell params correct? Perhaps you converge to a different polymorph or a local minima?</div><div><br></div><div>Matt<br><br>On Tuesday, November 14, 2017 at 12:14:09 PM UTC, Amin wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Matt, <div><br></div><div>Thanks for the feedback.<br></div><div>My results for a,b and c are 11.520*9.789*11.379 but the results in the paper are 10.227*11.346*10.540 and yes my SCF converges. </div><div>I have tested with other structures but I couldn't achieve the same results which have been done with the same criteria with CP2K. that's why I thought there might be something wrong with my input file.</div><div><br></div><div>Best,</div><div><br></div><div>Amin</div><div><br><br>On Tuesday, November 14, 2017 at 12:45:57 PM UTC+1, 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">Hi,<div><br></div><div>what do you mean when you say that the results don't agree? Massively wrong, or a small difference?</div><div><br></div><div>Does your SCF converge? I don't see any very obvious problems with your input at a quick glance.</div><div><br></div><div>Matt<br><br>On Tuesday, November 14, 2017 at 11:43:16 AM UTC+1, Amin wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all, <div>I'm having problem with my CELL_OPT calculations. I tried to achieve lattice parameters for Anatase (101) unit cell but my results are very different than the other results coming from literature. Specially the results mentioned in the reference paper of this exercise: <a href="https://www.cp2k.org/exercises:2015_pitt:gga" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_pitt%3Agga\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFn9XnyeJDzijO7J0BvqoI7OH69rg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_pitt%3Agga\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFn9XnyeJDzijO7J0BvqoI7OH69rg';return true;">https://www.cp2k.org/<wbr>exercises:2015_pitt:gga</a></div><div>I tried with/without the repetition of the unit cell but the final lattice parameters was not consistent with those mentioned in literature.</div><div>I would be grateful if someone takes a look to my input file and reminds me what's wrong with my calculations. thanks.</div><div><br></div><div><div>&GLOBAL</div><div> PROJECT cell3</div><div> RUN_TYPE CELL_OPT</div><div> PRINT_LEVEL LOW</div><div> EXTENDED_FFT_LENGTHS</div><div>&END GLOBAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> STRESS_TENSOR ANALYTICAL</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ./GTH_POTENTIALS</div><div> UKS</div><div> WFN_RESTART_FILE_NAME s-RESTART.wfn</div><div> MULTIPLICITY 1</div><div> &QS</div><div> METHOD GPW</div><div> &END QS</div><div> &MGRID</div><div> CUTOFF 800</div><div> REL_CUTOFF 60</div><div> &END MGRID</div><div> &SCF</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 150</div><div> &OUTER_SCF</div><div> EPS_SCF 1.0E-6</div><div> MAX_SCF 40</div><div> &END</div><div> &OT</div><div> PRECONDITIONER FULL_SINGLE</div><div> MINIMIZER CG</div><div> &END OT</div><div> SCF_GUESS ATOMIC</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &END XC_FUNCTIONAL</div><div> &vdW_POTENTIAL</div><div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3(BJ)</div><div> REFERENCE_FUNCTIONAL PBE</div><div> CALCULATE_C9_TERM .FALSE.</div><div> PARAMETER_FILE_NAME ./dftd3.dat</div><div> R_CUTOFF 15.0</div><div> &END PAIR_POTENTIAL</div><div> &END vdW_POTENTIAL</div><div> &END XC</div><div> &PRINT</div><div> &HIRSHFELD</div><div> SELF_CONSISTENT .TRUE.</div><div> &END HIRSHFELD</div><div> &END PRINT</div><div> &POISSON</div><div> PERIODIC XYZ</div><div> POISSON_SOLVER PERIODIC</div><div> &END POISSON</div><div> &END DFT</div><div> </div><div> &SUBSYS</div><div> &CELL</div><div> ABC 10.2394 3.7845 3.513</div><div> PERIODIC XYZ</div><div> MULTIPLE_UNIT_CELL 1 3 3 </div><div> &END CELL</div><div> &TOPOLOGY</div><div> MULTIPLE_UNIT_CELL 1 3 3</div><div> &END TOPOLOGY</div><div> &COORD</div><div> @INCLUDE 'cell3.coord'</div><div> &END COORD</div><div> &KIND O</div><div> BASIS_SET DZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND Ti</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q12</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&MOTION</div><div> &GEO_OPT</div><div> TYPE MINIMIZATION</div><div> OPTIMIZER BFGS</div><div> &END GEO_OPT</div><div> &CELL_OPT</div><div> KEEP_SYMMETRY TRUE</div><div> KEEP_ANGLES TRUE</div><div> &END </div><div>&END MOTION</div></div><div><br></div><div>cell3.coord:</div><div><br></div><div><div>O 7.692165e-01 -3.336155e-17 1.170579e+00 0.07512 -0.00000 0.33321</div><div>O 5.888893e+00 1.892250e+00 1.170579e+00 0.57512 0.50000 0.33321</div><div>Ti 4.049520e+00 1.892250e+00 1.902225e+00 0.39549 0.50000 0.54148</div><div>Ti 9.169196e+00 -3.976756e-16 1.902225e+00 0.89549 -0.00000 0.54148</div><div>O 3.678746e+00 -1.595502e-16 2.049708e+00 0.35928 -0.00000 0.58346</div><div>O 8.798422e+00 1.892250e+00 2.049708e+00 0.85928 0.50000 0.58346</div><div>O 2.210147e+00 1.892250e+00 2.633872e+00 0.21585 0.50000 0.74975</div><div>O 7.329824e+00 -3.179005e-16 2.633872e+00 0.71585 -0.00000 0.74975</div><div>Ti 1.839373e+00 -7.977512e-17 2.781355e+00 0.17964 -0.00000 0.79173</div><div>Ti 6.959049e+00 1.892250e+00 2.781355e+00 0.67964 0.50000 0.79173</div><div>O 0.000000e+00 0.000000e+00 3.513001e+00 0.00000 0.00000 1.00000</div><div>O 5.119676e+00 1.892250e+00 3.513001e+00 0.50000 0.50000 1.00000</div></div><div><br></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div>