[CP2K-user] [CP2K:17150] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle
Sam Broderick
waveman68 at gmail.com
Mon Jun 13 12:27:12 UTC 2022
Thank you so much on the UKS! I don't see the forest for the trees by now,
with all the trying out.
On Monday, June 13, 2022 at 1:27:30 PM UTC+2 Matthias Krack wrote:
> 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
>
>
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of
> Sam Broderick <wave... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Monday, 13 June 2022 at 12:24
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:17148] Re: Expert Advice needed: PERIODIC_EFIELD with
> metal nano-particle
>
>
>
> The output from the production one (the global run is large show I include
> the end here:
>
>
>
> 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.
>
> On Monday, June 13, 2022 at 12:19:20 PM UTC+2 Sam Broderick wrote:
>
> An additional question: after a global run, where the last step did not
> converge within the WALLTIME I set in the input:
>
>
>
> *** SCF run terminated - exceeded requested execution time: 86340.000
> seconds.
>
> *** Execution time now: 86340.037 seconds.
>
> 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.
>
>
>
> 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
>
>
>
> On Monday, June 13, 2022 at 11:42:26 AM UTC+2 Sam Broderick wrote:
>
> Dear cp2k aficionados,
>
>
>
>
>
> 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.
>
>
>
> 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.
>
>
>
> 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)
>
>
>
> 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.
>
>
>
> Many, many thanks
>
> Sam
>
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