Dear Matthias, I am sorry for the delay in answering your question. Indeed, sometimes I observed poor convergence of OT with ROKS, but sometimes the convergence is much better than diagonalization in СPMD. But at the moment I do not have a systematic understanding of the roots of this problem. I made various comparisons between CPMD and CP2K in terms of calculations with ROKS: comparing forces, trajectories, orbitals and Wannier centers, in general I got a fairly close agreement. In the near future I plan to collect these results into one report and post it here. Best Ilya <div class="gmail_quote"><div dir="auto" class="gmail_attr">четверг, 16 ноября 2023 г. в 15:31:03 UTC+3, Krack Matthias: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi Ilya Thanks for contributing and fixing the print issue. Indeed, ROKS produces only one set of orbitals, since there is also only one Hamiltonian, i.e. Kohn-Sham matrix, but different orbital occupations are applied for spin-up (alpha) and spin-down (beta) electrons which results in an alpha and beta electronic density matrix. The LOW-SPIN ROKS implementation in CP2K based on OT plus ROTATION is experimental as indicated by a warning printed in the output. That implementation has not been maintained since a long time. Therefore, I am wondering, if the implementation works properly, e.g. for the new test case O2_mo_cubes.inp. I tried tighter thresholds and a larger cutoff and box size, but the SCF did not converge. What’s your experience and how do the results compare to ROKS in CPMD? Best Matthias <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Ilya Fedorov <<a href data-email-masked rel="nofollow">ilyafe...@gmail.com</a>> Date: Thursday, 16 November 2023 at 10:59 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:19518] Re: Problem with the calculation of the CUBE file and Wannier Centres using the ROKS method? </div> I solved the problem and it was accepted into the code. </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div> 1. As I understand it, for ROKS the UKS base is used, and different spins of the same orbital have the same density. This allows to rely on the UKS codes, while you can use MO_CUBES only for spin-1. (regtest: QS/regtest-lsroks/O2_mo_cubes.inp) 2. I added such an implementation in the code. Only two method supports: o NONE: No rotation, just print the orbital centers. o JACOBI: Only doubly occupied orbitals rotate; for singly occupied orbitals, no rotation occurs (like the NONE method). (regtest: QS/regtest-lsroks/O2_loc_wan_jac.inp)</div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div> It is possible to use only NONE and JACOBI. Other methods can be added in the future, but ROKS calculates quite slowly, and speeding up the Wannier calculation does not make a big contribution here. </div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div> </div> <div> Commits: <a href="https://github.com/cp2k/cp2k/pull/3108" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ru&q=https://github.com/cp2k/cp2k/pull/3108&source=gmail&ust=1700411219370000&usg=AOvVaw063kyPRoVdTo_fG1T7XDC-">https://github.com/cp2k/cp2k/pull/3108</a> </div> <div> <div> четверг, 24 августа 2023 г. в 15:19:45 UTC+3, Ilya Fedorov: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> Dear colleagues, Could you please help me to understand the CP2K implementation of ROKS and the Wannier Centers. I am facing the following two problems. I can't find an answer in the documentation. And, unfortunately, I don't really understand in the code. 1) The ROKS implementation in CP2K uses a spin-restricted calculation with multiple density matrices. As I understand it, this leads to some problems with printing CUBE files (for example, for each orbital it prints two cube files for spin_1 and spin_2). Which one is correct? Maybe the sum of them gives a correct density? (in log it print “Unclear how we define MOs in the restricted case ... skipping”) 2) I’m trying to use Wannier Centres with ROKS, but it doesn’t work in CP2K. As I understand this is also a multiple density matrix problem. I need Wannier Centres only (Many-body Position operator, no Jacobi rotation). Right now I use Wannier + ROKS in CPMD, and in CPMD the rotation is just switched off for the last two orbitals (diag(1,1)). Best regards Ilya </blockquote> </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. 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