Nickel cell optimization
Matt W
MattWa... at gmail.com
Mon Sep 29 08:20:06 UTC 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.
>
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