[CP2K-user] [CP2K:17148] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle
Sam Broderick
waveman68 at gmail.com
Mon Jun 13 10:24:03 UTC 2022
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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