<div dir="ltr"><div>Hi Juerg,</div><div><br></div><div>Thank for the comments,</div><div><br></div><div>concerning 1, If you like I can send you the inputs and the backtrace I get with the nlcc</div><div><br></div><div>2) no overhead in the scf is very good news,</div><div><br></div><div>3) ok thanks, that confirms my understanding, the factor 4 was include in my comparison to abinit. In this I take the smallest rel_cutoff that gives me a converged result for a given cutoff value. <br></div><div><br></div><div>4) sorry for the confusion. Here I meant, the PD-UPF calculation with cp2k took more iteration steps than the GTH calculation using cp2k, everything else being the same: same basis, same cutoffs, same mixer / diagonalization. Here I was hoping that a basis set optimized to fit the PseudoDojo potential would improve the convergence. If you have some hints an tips for generating them I would appriciate them.</div><div><br></div><div>I just generated a q4 Hf potential with ONCVPSP, for this I would need a new basis set anyways. Did you ever made an attempt for a q4 Hf?</div><div><br></div><div>Until now I only ran convergence test on the total energy, so I have no idea yet on the actual relative performance of the pseudo potentials. This afternoon I programmed some scripts to run delta-test with cp2k for the different pseudo-potentials. This should give a better idea on the precision of the fitting procedure. <br></div><div><br></div><div>Thanks,</div><div>Michiel<br></div><div><br></div><div><br></div><br>Op vrijdag 11 januari 2019 14:38:24 UTC+1 schreef jgh:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi Michiel
<br>
<br>>
<br>>I have run some tests on this topic and would just like to share my experience.
<br>>
<br>>I ran the pseudo-dojo 0.4 PBE Si pseudo potential combined with the the molopt GTH DZ basis set.
<br>>
<br>>It took me some time and reading the source code to find out how but eventually cp2k ran. I now use
<br>>
<br>> POTENTIAL_FILE_NAME PD04-UPF-POTENTIALS (in the &DFT section)
<br>>
<br>>and
<br>>
<br>> &KIND Si
<br>> POTENTIAL UPF PD04-UPF-POTENTIALS
<br>> BASIS_SET DZVP-MOLOPT-SR-GTH
<br>> &END KIND
<br>>
<br>
<br>The POTENTIAL_FILE_NAME should not be necessary. What would you do if there are two different atoms?
<br>
<br>>Comparing calculations with the same cutoff and relcutoff, only the psp is different, I observe the following
<br>>
<br>>1) I needed to turn of non linear core corrections to prevent cp2k to segfaut in the conversion step
<br>
<br>This is probably a bug? I thought NLCC worked but I cannot find an example to proof it.
<br>
<br>>
<br>>2) It seems the gausian fit results in many more gausians than the typical GTH pseudo's
<br>> - This however does not seem to deteriorate performace: calculate_rho_elec and integrate_v_rspace take more or less the same time per iteration for both psp's
<br>
<br>The internal format is similar but not exactly the same as the GTHs. Yes, there are much more Gaussians needed for the fit.
<br>Performance is not a major concern, as CP2K calculates the PP integrals analytically and adds them to the core Hamiltonian
<br>at the start of the calculation. During the SCF there is no overhead.
<br>
<br>>3) I observe a somewhat improved convergence with cutoff and rel_cutoff, comparable to what I am used to when using this pseudo in abinit
<br>
<br>The cutoff in CP2K is related to the density cutoff in abinit, usually 4x the input cutoff.
<br>rel_cutoff is a CP2K internal accuracy setting for the integrations of Gaussians, there is no relation to any cutoff in abinit.
<br>
<br>>4) The electronic convergence systematically takes more steps.
<br>> - I assume this is caused by the use of basisfunctions not optimized for this pseudo (can someone confirm?)
<br>
<br>This is not clear, more steps than in abinit? The number of steps depends on the optimizer. CP2K is rather good for insulators and using
<br>the OT method. For metals and diagonalization methods you need to find the best setting, defaults are not very good.
<br>
<br>>5) in the case of the UPF pseudo I see an additional read_qs_kind in the timing report, I assume this is the part where the upf is read and fitted. I assume it >should be possible to do this fit once and safe the GTH format.
<br>
<br>see above. The fit is not compatible with the GTH format, you cannot just print and reuse it.
<br>
<br>Thanks for testing this feature.
<br>
<br>best regards
<br>
<br>Juerg
<br>
<br>
<br>Any comment is welcome.
<br>
<br>Please let me know if someone thinks I'm polluting this channel ;-)
<br>
<br>thanks for reading,
<br>Michiel
<br>
<br>Op dinsdag 18 december 2018 09:29:20 UTC+1 schreef jgh:Hi
<br>
<br>there is minimal support for general normconserving pseudopotentials from UPF
<br>in CP2K. The potentials are internally fit to a Gaussian form, similar
<br>to the GTH pseudos. The accuracy of the fit has not been thoroughly
<br>tested. It should work for most variants (semi-local, non-local) forms,
<br>but again only minimal testing has been done.
<br>There are plans to implement a direct integration of the UPF pp
<br>sometime next year.
<br>Another problem will be the available basis sets. You will need
<br>to generate also those, or rely on the PBE-GTH optimized basis sets.
<br>
<br>best regards
<br>
<br>Juerg
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Institut für Chemie C FAX : ++41 44 635 6838
<br>Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----"'Michiel van Setten' via cp2k" <<a>cp...@googlegroups.com</a>> wrote: -----
<br>To: "cp2k" <<a>cp...@googlegroups.com</a>>
<br>From: "'Michiel van Setten' via cp2k" <<a>cp...@googlegroups.com</a>>
<br>Date: 12/17/2018 11:40AM
<br>Subject: [CP2K:11053] general normconserving UPF in CP2K
<br>
<br>Dear community,
<br>
<br>I have seen some keywords concerning the use of UPF pseudo potentials in CP2K, I however did not manage to figure out if this means cp2k can use general normconserving UPF pseudopotentials.
<br>
<br>I would like to make some pseudopotentials with different amounts of valence electrons for some elements. Since I have some experience in generating ONVPSP pseudo potentials, for me the easiest would generate ONCVPSP's and use them in CP2K, either in upf format or, as a second option, via a conversion into HGH format.
<br>
<br>If any one has some experience, it would be very welcome, reasons why this would be a bad idea would be equally welcome ;-)
<br>
<br>many thanks,
<br>Michiel van Setten
<br>
<br>
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