[CP2K-user] [CP2K:17147] Re: Expert Advice needed: PERIODIC_EFIELD with metal nano-particle

Sam Broderick waveman68 at gmail.com
Mon Jun 13 10:19:20 UTC 2022

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 

 *** 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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