<div dir="ltr">Hi Ling,</div><div dir="ltr"><br></div><div dir="ltr">Here is my input for PBE0 calculation without ADMM.<div><br></div><div>------------------------------<wbr>------------------------------<wbr>-------------------</div><div><div>&GLOBAL</div><div> PROJECT_NAME Cs2InAgCl6</div><div> RUN_TYPE ENERGY</div><div> PRINT_LEVEL LOW</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> WFN_RESTART_FILE_NAME pbe.wfn</div><div> &QS</div><div> EPS_DEFAULT 1.0e-10</div><div> EPS_PGF_ORB 1.0e-6</div><div> &END</div><div> &MGRID</div><div> CUTOFF 250</div><div> REL_CUTOFF 50</div><div> &END MGRID</div><div> &XC</div><div> &XC_FUNCTIONAL</div><div> &PBE</div><div> SCALE_X 0.75</div><div> SCALE_C 1.0</div><div> &END PBE</div><div> &PBE_HOLE_T_C_LR</div><div> CUTOFF_RADIUS 5</div><div> SCALE_X 0.25</div><div> &END PBE_HOLE_T_C_LR</div><div> &END XC_FUNCTIONAL</div><div> &HF</div><div> FRACTION 0.25</div><div> &SCREENING</div><div> EPS_SCHWARZ 1.0e-6</div><div> &END SCREENING</div><div> &INTERACTION_POTENTIAL</div><div> POTENTIAL_TYPE TRUNCATED</div><div> CUTOFF_RADIUS 5</div><div> T_C_G_DATA ./t_c_g.dat</div><div> &END INTERACTION_POTENTIAL</div><div> &MEMORY</div><div> MAX_MEMORY 3200</div><div> EPS_STORAGE_SCALING 0.1</div><div> &END MEMORY</div><div> &END HF</div><div> &END XC</div><div> &SCF</div><div> MAX_SCF 100</div><div> EPS_SCF 1.0e-6</div><div> CHOLESKY INVERSE</div><div> SCF_GUESS RESTART</div><div> &DIAGONALIZATION</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &MIXING</div><div> METHOD PULAY_MIXING</div><div> &END SCF</div><div> &PRINT</div><div> &MO_CUBES</div><div> WRITE_CUBE F</div><div> NHOMO 1</div><div> NLUMO 1</div><div> &END MO_CUBES</div><div> &END PRINT</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 10.5345 10.5345 10.5345</div><div> ALPHA_BETA_GAMMA [deg] 90 90 90</div><div> PERIODIC XYZ</div><div> SYMMETRY CUBIC</div><div> &END CELL</div><div> &COORD</div><div> ............</div><div> SCALED T</div><div> &END COORD</div><div> &KIND Cs</div><div> ELEMENT Cs</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q9</div><div> &END KIND</div><div> &KIND In</div><div> ELEMENT In</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q13</div><div> &END KIND</div><div> &KIND Ag</div><div> ELEMENT Ag</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q11</div><div> &END KIND</div><div> &KIND Cl</div><div> ELEMENT Cl</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q7</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div><br></div><div><br></div><div>I have the PROCAR file from VASP calculations. I need to find a way to get the PDOS from cp2k. I will post the results later.</div><div><br></div><div>Best,</div><div><br></div><div>Xiaoming</div><div><br></div><br>On Thursday, September 21, 2017 at 11:10:15 AM UTC-4, S Ling 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>I am not sure how you ran the PBE0 calculation without ADMM using the MOLOPT basis sets, which were not designed for hybrid DFT calculations. Hybrid DFT calculations without ADMM for your Cs2InAgCl6 system will use a lot of memory, and as Prof Hutter suggested earlier, it will also be 100~1000 times slower.</div><div><br></div><div>"<span style="font-size:12.8px">without ADMM basis sets I have SCF convergence issue if I don't use the Coulomb truncation method, both for OT and diagonalization, the SCF didn't tend to converge. Why is that?"</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Please have a look at the two papers below, which answer your question:</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><a href="http://pubs.acs.org/doi/abs/10.1021/ct900494g" rel="nofollow" target="_blank">http://pubs.acs.org/doi/abs/<wbr>10.1021/ct900494g</a></span></div><div><span style="font-size:12.8px"><a href="http://aip.scitation.org/doi/10.1063/1.2931945" rel="nofollow" target="_blank">http://aip.scitation.org/doi/<wbr>10.1063/1.2931945</a></span><br></div><div><br></div><div>For the PBE0 band gaps calculated using different codes, I can see for binary systems, the differences are at the order of 0.2 eV or smaller, which I think is not something totally unexpected, because of the different HFX implementation strategies, different basis sets and different pseudopotentials used by the two codes. If you try a third code based on atomic orbital basis sets, you may also get different answers. In addition, similar results at PBE level doesn't necessarily mean the numbers at PBE0 level will or should be similar as well. From computational point of view, compounds involving d block elements are usually more difficult to deal with than compounds involving only s and p block elements. As you mentioned earlier, it could simply be the case that the differences in binary systems added up in your quaternary system. It may be useful to check what numbers the two codes will give for the ternary system, before we look at the more complicated quaternary system. The <span style="color:rgb(80,0,80);font-size:12.8px">VASP/PROCAR and CP2K/PDOS analysis will tell us what are the nature of the states at the top of the valence band and at the bottom of the conduction band, which will help us to understand the difference between the two codes.</span></div><div><br></div><div><span style="color:rgb(80,0,80);font-size:12.8px">SL</span></div><div><span style="color:rgb(80,0,80);font-size:12.8px"><br></span></div></div><div><br><div class="gmail_quote">On 21 September 2017 at 14:57, Xiaoming Wang <span dir="ltr"><<a rel="nofollow">wxi...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I'd like to add that my PBE0 calculation without ADMM basis sets has been done. I tested 10*10*10 Cs2InAgCl6, which is the system of my original post. The band gap is 2.52 and 2.50 eV for with and without ADMM. So it seems not the ADMM basis problem? <div>I have another question that without ADMM basis sets I have SCF convergence issue if I don't use the Coulomb truncation method, both for OT and diagonalization, the SCF didn't tend to converge. Why is that? (The calculation is fine with TC.)</div><div><br></div><div>Best,<div><div><br><br>On Thursday, September 21, 2017 at 8:54:49 AM UTC-4, Xiaoming Wang 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>I am sorry for the confusing formula. It is actually Cs2InAgCl6, in which Ag is +1. When you are fitting the ADMM basis sets, what's the reference system for Ag? Is it in solid environment? Is it possible for me to fit the ADMM basis myself based on my vasp calculations? Well, maybe it is too difficult for me, since I am new to cp2k. Btw, do the ADMM basis sets depend on the oxidation states of the elements involved? If that's the case, there would be problems dealing with different systems with the same basis sets. Moreover, the oxidation state is an arbitrary quantity depending on the charge partition scheme. The oxidation state may be slight different even for the systems which are assumed to be +1 for a particular element, for example.</div><div><br></div><div>Best,</div><div><br></div><div>Xiaoming <br><br>On Thursday, September 21, 2017 at 6:17:45 AM UTC-4, S Ling 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>Can you confirm the chemical formula of your CsInAgCl system? I looked through the ICSD database, and the only related compound which I can find is CsAgInF6, in which Ag is in an uncommon +2 oxidation state (in your benchmark test, you looked at AgCl, in which Ag is in the common +1 oxidation state). If this is the case for CsInAgCl6, there is a possibility that your CP2K/PBE0 and VASP/PBE0 calculations may have converged to slightly different SCF solutions. You can check this by comparing the orbital occupation numbers from your VASP/PROCAR and from the CP2K/PDOS analysis. Another possibility is that the ADMM basis sets are indeed not good enough to describe Ag2+ (I have only considered Ag+ when I was fitting the ADMM basis sets of Ag).</div><div><br></div><div>SL</div><div><br></div><div> </div></div><div><br><div class="gmail_quote">On 21 September 2017 at 03:52, Xiaoming Wang <span dir="ltr"><<a rel="nofollow">wxi...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><p style="text-align:left;clear:both">Hi, Can you see it this time?</p><p style="text-align:center;clear:both"><a href="https://lh3.googleusercontent.com/-f1GOmo2FRic/WcMpJhTURnI/AAAAAAAAGcU/MqO1xDMjsmQIV1PsgFDq5Aq_IqaPdz-CQCLcBGAs/s1600/benchmark.PNG" style="margin-left:1em;margin-right:1em" rel="nofollow" target="_blank"><img src="https://lh3.googleusercontent.com/-f1GOmo2FRic/WcMpJhTURnI/AAAAAAAAGcU/MqO1xDMjsmQIV1PsgFDq5Aq_IqaPdz-CQCLcBGAs/s320/benchmark.PNG" border="0" width="320" height="186"></a></p><div><div><br><br>On Wednesday, September 20, 2017 at 10:45:10 PM UTC-4, 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>I only see the check for InCl3, not the main system?</div><div><br></div><div>Matt</div><div><br>On Thursday, September 21, 2017 at 10:36:15 AM UTC+8, Xiaoming Wang 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>Actually I also did the calculation for a supercell of 21*21*21 with 320 atoms. PBE0 without TC are also tested, please see my benchmark tests in previous post (attachment in reply to Ling).</div><div><br></div><div>Best,</div><div>Xiaoming<br><br><br>On Wednesday, September 20, 2017 at 10:27:48 PM UTC-4, 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">That ADMM basis is already pretty large, so whilst it might be the problem, first I'd check the cell size.<div><br></div><div>Can you build a cell about 15 x 15 x 15 A or larger to allow you to extend the range of the hybrid out to 6 or 7 A?</div><div><br></div><div>You are truncating at about 5.25 A, which might not be enough to be fully converged (note VASP won't be doing this as it works in K space). </div><div><br></div><div>Matt </div><br>On Thursday, September 21, 2017 at 8:36:29 AM UTC+8, Xiaoming Wang wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Ling,<div><br></div><div>Thanks for your comments. I have attached my benchmark results here. Based on my tests, it seems that the ADMM basis set size is not so important for ionic crystals. One can get reasonable results even with smallest basis sets. Btw, the cutoff and rel_cutoff used are well converged values for my target property. So I think there is still room to improve the ADMM basis for Ag and In (with semicore d states in the valence). To check whether it is the problem of Ag and In ADMM basis, the simplest way is to do the PBE0 calculations without ADMM. But the calculation takes me too long time, as also pointed out by Juerg. I suspect if it is possible to do HFX without ADMM using MOLOPT basis sets.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>Best,</div><div>Xiaoming<br><br>On Wednesday, September 20, 2017 at 6:20:09 AM UTC-4, S Ling 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>I am not sure whether you are using the same ADMM basis sets (see your initial input) for these new test calculations. One thing which I can see is that you are not using the largest available ADMM basis sets for some of the elements, e.g. the largest available ADMM basis sets for Cl, Ag and In are pFIT3, FIT12 and FIT13, respectively. Taking In as an example, the FIT13 ADMM basis set of In contains more p and d functions than FIT11, which may be important for your system. </div><div><br></div><div>You mentioned a few different functionals, including PBE, PBE0 and HSE06, and you have run quite a lot of benchmark tests. It would help if you can tabulate all the numbers you have got (including the reference), so we can understand your problem better.</div><div><br></div><div>In addition, I can see you're using a CUTOFF of 250 Ry. Please also check whether your calculation is converged with respect to this parameter.</div><div><br></div><div>Please also keep in mind that CP2K and VASP use different pseudopotentials and basis sets. I wouldn't expect the two codes to give the same numbers for your target properties. If you look into literatures, you will also find people reporting different numbers for the same property using the same method and code.</div><div><br></div><div>SL</div><div> </div><div><br></div></div> </blockquote></div></div></blockquote></div></blockquote></div></div></blockquote></div></div></blockquote></div></div></div><div><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 rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div> </blockquote></div></div></blockquote></div></div></div></div><div><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 rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div> </blockquote></div></div>