And one more thing. I only need the correct geometry. Energetics or forces are not required at the moment.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, November 29, 2022 at 10:28:54 AM UTC+5:30 Vikash Khokhar wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Thank you, Marcella, <br>I would like to know the exact PW cutoff I can use.<br>And yes, I have used mesh k-points 2 3 1, are these correct, or do I need to take a bigger grid? If yes, what should it be?<br>I thought the default tolerance would be okay. If not, then how much tolerance would be enough?<div><br></div><div>Regards </div><div>Vikash</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 28, 2022 at 8:17:19 PM UTC+5:30 Marcella Iannuzzi wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">dear Vikash<div><br></div><div>The system is probably too small.</div><div>To stabilise the Au slab one should use more layers, we use 6.</div><div>With such small lateral dimension you should use a mesh of k-points. </div><div>Moreover, the tolerance for the convergence of the wavefunction is not very tight and the PW cutoff seems quite low. <br><br></div><div>Regards</div><div>Marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 28, 2022 at 1:58:13 PM UTC+1 <a rel="nofollow">vikashkh...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I'm trying to optimize a small unit cell of Au(111) surface with ligands (BDT or DMBT) but I'm not getting the correct optimized geometry.<div>I'm using Cp2k 8.1 version.<br><div>I'm attaching the Input file here, please have a look and suggest to me what's wrong with my calculation. </div></div><div><br></div><div>&GLOBAL<br> PROJECT Au_64_2BDT<br> RUN_TYPE GEO_OPT<br> PRINT_LEVEL MEDIUM<br>&END GLOBAL<br><br>&MOTION<br> &GEO_OPT<br> TYPE MINIMIZATION<br> OPTIMIZER BFGS<br> MAX_DR 3.00E-03<br> MAX_FORCE 4.50E-04<br> RMS_DR 1.50E-03<br> RMS_FORCE 3.00E-04<br> MAX_ITER 3000<br> &END GEO_OPT<br><br> &CONSTRAINT<br> &FIXED_ATOMS<br> COMPONENTS_TO_FIX XYZ<br> LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24<br> &END FIXED_ATOMS<br> &END CONSTRAINT<br><br>&END MOTION<br><br>&FORCE_EVAL<br> METHOD QS<br><br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br><br> &QS<br> METHOD GPW<br> EXTRAPOLATION USE_GUESS<br> EPS_DEFAULT 1.0E-10<br> &END QS<br><br> &MGRID<br> CUTOFF 350<br> NGRIDS 4<br> REL_CUTOFF 60<br> &END MGRID<br><br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-05<br> MAX_SCF 200<br> ADDED_MOS 10<br><br> &OUTER_SCF<br> EPS_SCF 1.0E-04<br> MAX_SCF 200<br> &END OUTER_SCF<br><br> &DIAGONALIZATION T<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br><br> &SMEAR ON<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE [K] 300<br> &END SMEAR<br><br> &MIXING T<br> METHOD BROYDEN_MIXING<br> ALPHA 0.4<br> NBROYDEN 8<br> &END MIXING<br> &END SCF<br><br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br><br> &vdW_POTENTIAL<br> DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br> &PAIR_POTENTIAL<br> PARAMETER_FILE_NAME dftd3.dat<br> TYPE DFTD3<br> REFERENCE_FUNCTIONAL PBE<br> R_CUTOFF 25.0<br> &END PAIR_POTENTIAL<br> &END vdW_POTENTIAL<br> &END XC<br><br> &KPOINTS<br> SCHEME GAMMA 1 1 1<br> FULL_GRID .TRUE.<br> PARALLEL_GROUP_SIZE 0<br> &END KPOINTS<br><br> &END DFT<br><br> &SUBSYS<br> &CELL<br> PERIODIC XYZ<br> A 17.3099747000000015 0.0000000000000000 0.0000000000000000<br> B 0.0000000000000000 9.9939184000000001 0.0000000000000000<br> C 0.0000000000000000 0.0000000000000000 30.0000000000000000<br> &END CELL<br><br> &COORD<br> @INCLUDE Au_64_2BDT.xyz<br> &END COORD<br><br> &KIND Au<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE<br> &END KIND<br> &KIND H<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE<br> &END KIND<br> &KIND C<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE<br> &END KIND<br> &KIND S<br> BASIS_SET DZVP-MOLOPT-GTH<br> POTENTIAL GTH-PBE<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br></div><div><br></div><div>I'm also attaching the input and output geometry pics. In the input 3rd layer of the gold surface is fixed and the above 2 layers optimize above each other(which breaks 111 symmetry) which is not expected.</div><div>I hope you understand my problem and I expect a solution, earliest possible. </div><div><br></div><div>Regards </div><div>Vikash Khokhar</div><div>Indian Institute of Technology, Madras <img alt="Screenshot from 2022-11-28 18-24-10.png" width="477px" height="534px" src="https://groups.google.com/group/cp2k/attach/56bc493c8e445/Screenshot%20from%202022-11-28%2018-24-10.png?part=0.1&view=1"><img alt="Screenshot from 2022-11-28 18-25-47.png" width="534px" height="510px" src="https://groups.google.com/group/cp2k/attach/56bc493c8e445/Screenshot%20from%202022-11-28%2018-25-47.png?part=0.2&view=1"></div></blockquote></div></blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5a9c0a32-75f7-43df-9d73-fe3564919dban%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/5a9c0a32-75f7-43df-9d73-fe3564919dban%40googlegroups.com</a>.<br />