Thank you so much on the UKS! I don't see the forest for the trees by now, with all the trying out. <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 13, 2022 at 1:27:30 PM UTC+2 Matthias Krack wrote: </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 Sam it seems that you try to restart from an OT run with spin polarization (LSD/UKS ON) using an input in which LSD/UKS is set OFF or not set (the default is OFF), but it is not possible to change the spin-polarization on restart. The OT run should have written the last converged (spin-polarized) wavefunction to the wfn restart file. And right, PERIODIC_EFIELD is only implement for OT. HTH Matthias</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><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 Sam Broderick <<a href data-email-masked rel="nofollow">wave...@gmail.com</a>> Reply to: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Date: Monday, 13 June 2022 at 12:24 To: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:17148] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle </div> <div> </div> The output from the production one (the global run is large show I include the end here: <div> </div> <div> MD| *************************************************************************** MD| Step number 5104 MD| Time [fs] 2552.000000 MD| Conserved quantity [hartree] -0.262582505304E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 26.061410 33.822750 MD| Energy drift per atom [K] 0.374503646625E+03 0.205283418423E+03 MD| Potential energy [hartree] -0.262589862674E+04 -0.262592631376E+04 MD| Kinetic energy [hartree] 0.137757326096E+00 0.119719069562E+00 MD| Temperature [K] 376.625724 327.309498 MD| *************************************************************************** Spin 1 Number of electrons: 435 Number of occupied orbitals: 435 Number of molecular orbitals: 435 Spin 2 Number of electrons: 434 Number of occupied orbitals: 434 Number of molecular orbitals: 434 Number of orbital functions: 1975 Number of independent orbital functions: 1975 Extrapolation method: PS Nth order Extrapolation order: 2 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT stepsize : 0.08000000 energy_gap : 0.08000000 ortho_irac : CHOL irac_degree : 4 max_irac : 50 eps_irac : 0.10000E-09 eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 on_the_fly_loc : F ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.80E-01 1.6 0.00000775 -2625.8983262879 -2.63E+03 2 OT DIIS 0.80E-01 1.7 0.00000405 -2625.8983310938 -4.81E-06 3 OT DIIS 0.80E-01 1.7 0.00000353 -2625.8983328495 -1.76E-06 4 OT DIIS 0.80E-01 1.7 0.00000334 -2625.8983350122 -2.16E-06 5 OT DIIS 0.80E-01 1.8 0.00000315 -2625.8983386726 -3.66E-06 6 OT DIIS 0.80E-01 1.7 0.00000296 -2625.8983443709 -5.70E-06 7 OT DIIS 0.80E-01 1.7 0.00000269 -2625.8983545672 -1.02E-05 8 OT DIIS 0.80E-01 1.7 0.00000249 -2625.8983637011 -9.13E-06 9 OT DIIS 0.80E-01 1.7 0.00000233 -2625.8983715220 -7.82E-06 10 OT DIIS 0.80E-01 1.7 0.00000220 -2625.8983782333 -6.71E-06 11 OT DIIS 0.80E-01 1.8 0.00000210 -2625.8983844367 -6.20E-06 12 OT DIIS 0.80E-01 1.7 0.00000203 -2625.8983895822 -5.15E-06 13 OT DIIS 0.80E-01 1.7 0.00000197 -2625.8983941766 -4.59E-06 14 OT DIIS 0.80E-01 1.7 0.00000191 -2625.8983986569 -4.48E-06 15 OT DIIS 0.80E-01 1.7 0.00000185 -2625.8984037404 -5.08E-06 16 OT DIIS 0.80E-01 1.7 0.00000178 -2625.8984097126 -5.97E-06 17 OT DIIS 0.80E-01 1.7 0.00000166 -2625.8984185968 -8.88E-06 18 OT DIIS 0.80E-01 1.6 0.00000154 -2625.8984272390 -8.64E-06 19 OT DIIS 0.80E-01 1.7 0.00000142 -2625.8984357725 -8.53E-06 20 OT DIIS 0.80E-01 1.7 0.00000130 -2625.8984426842 -6.91E-06 21 OT DIIS 0.80E-01 1.7 0.00000121 -2625.8984475524 -4.87E-06 22 OT DIIS 0.80E-01 1.7 0.00000113 -2625.8984512475 -3.70E-06 23 OT DIIS 0.80E-01 1.7 0.00000106 -2625.8984545255 -3.28E-06 24 OT DIIS 0.80E-01 1.7 0.00000099 -2625.8984573944 -2.87E-06 *** SCF run terminated - exceeded requested execution time: 86340.000 seconds. *** Execution time now: 86340.037 seconds. *** SCF run converged in 24 steps *** Electronic density on regular grids: -869.0000000000 0.0000000000 Core density on regular grids: 868.9999999985 -0.0000000015 Total charge density on r-space grids: -0.0000000014 Total charge density g-space grids: -0.0000000014 Overlap energy of the core charge distribution: 0.00000146582976 Self energy of the core charge distribution: -4570.41375350254566 Core Hamiltonian energy: 1458.28031159567945 Hartree energy: 899.55026105138484 Exchange-correlation energy: -412.42098926839282 Dispersion energy: -0.89428873636523 Total energy: -2625.89845739440943 outer SCF iter = 1 RMS gradient = 0.99E-06 energy = -2625.8984573944 outer SCF loop converged in 1 iterations or 24 steps ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -2625.898460009454993 *** MD run terminated - exceeded requested execution time: 86340.000 seconds. *** Execution time now: 86343.048 seconds. </div> <div> <div> On Monday, June 13, 2022 at 12:19:20 PM UTC+2 Sam Broderick wrote: </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> An additional question: after a global run, where the last step did not converge within the WALLTIME I set in the input: <div> </div> <div> *** SCF run terminated - exceeded requested execution time: 86340.000 seconds. *** Execution time now: 86340.037 seconds. </div> <div> What is stored in the restart data? The last converged MD step or the one that did not converge? Could this be why I get this error when I try to start a production run form this? Sorry for the newbie questions. </div> <div> </div> <div> READ RESTART : WARNING : nspin is not equal ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ Reducing nspin is not possible. * * | * * O/| * * /| | * * / \ qs_mo_io.F:708 * ******************************************************************************* ===== Routine Calling Stack ===== 8 read_mo_set_from_restart 7 calculate_first_density_matrix 6 scf_env_initial_rho_setup 5 init_scf_run 4 qs_energies 3 qs_forces 2 qs_mol_dyn_low 1 CP2K </div> <div> </div> <div> <div> On Monday, June 13, 2022 at 11:42:26 AM UTC+2 Sam Broderick wrote: </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 cp2k aficionados, <div> </div> <div> </div> <div> It seems to me that I have run into a strong limitation of cp2k, but I am not know enough to anything close to sure. My goal: determine spectroscopic response of an organic molecule near a metal nano-particle. </div> <div> </div> <div> On the one hand, &DIAGONALIZATION is strongly recommended for metals. On the other hand, TRAVIS requires &PERIODIC_EFIELD to determine the polarizability, but this means &OT. I am having severe difficulties with the production run with a thermostat. </div> <div> </div> <div> Is cp2k the right tool or am I just not doing it right (e.g., something better than DZVP-MOLOPT-SR-GTH and GTH-PBE-q) </div> <div> </div> <div> Would you please have a look at my .inp and provide me with some tips? My boss is quite dissatisfied with node hour usage while I try to figure this out. </div> <div> </div> <div> Many, many thanks </div> <div> Sam </div> </blockquote> </div> </blockquote> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. 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