Nickel cell optimization

Matt W MattWa... at gmail.com
Mon Sep 29 10:20:06 CEST 2014


Hi,

you aren't running bullk Ni, but a Ni atom in a large box. See the 
definition of multiple unit cell in the CELL section

MULTIPLE_UNIT_CELL {Integer} {Integer} {Integer}
Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, 
assuming it as a unit cell. This keyword affects only the CELL 
specification. The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL 
should be modified in order to affect the coordinates specification.  [Edit]

Why you aren't getting any output, I'm not sure. Maybe the memory cost is 
too high and your system is swapping?

Matt

On Monday, September 22, 2014 11:26:18 PM UTC+1, Alex wrote:
>
> Hi everyone. I'm trying to optimize a periodic (6x6x6) lattice of nickel 
> using either CELL_OPT or GEO_OPT (input attached). The simulation's been 
> running for several days on 8 cores, no SCF updates, it just hangs at
>
>
>  *******************************************************************************
>  ***                     STARTING GEOMETRY OPTIMIZATION                   
>    ***
>  ***                           CONJUGATE GRADIENTS                         
>   ***
>
>  *******************************************************************************
>
>  Spin 1
>
>  Number of electrons:                                                     
>      9
>  Number of occupied orbitals:                                             
>      9
>  Number of molecular orbitals:                                             
>    26
>
>  Spin 2
>
>  Number of electrons:                                                     
>      9
>  Number of occupied orbitals:                                             
>      9
>  Number of molecular orbitals:                                             
>    26
>
>  Number of orbital functions:                                             
>     26
>  Number of independent orbital functions:                                 
>     26
>
>  Extrapolation method: initial_guess
>
>
>  SCF WAVEFUNCTION OPTIMIZATION
>
>   Step     Update method      Time    Convergence         Total energy   
>  Change
>   
> ------------------------------------------------------------------------------
>
>
>  BFGS minimizer doesn't seem like an option with this system size, so I 
> used CG... Am I doing something seriously wrong?
>
> Thank you.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140929/9f4bfdde/attachment.html>


More information about the CP2K-user mailing list