GAPW/LINRES problems

Ben Levine ben.l... at gmail.com
Fri Sep 19 22:28:19 CEST 2008


The input and output files mentioned in the previous post have been
uploaded to:

3+d.nmr_all.00.in
3+d.nmr_all.00.out

On Sep 19, 4:20 pm, Ben Levine <ben.l... at gmail.com> wrote:
> Hi all,
> We've been attempting to calculate NMR chemical shifts using the GAPW
> and LINRES capabilities in CP2K.  In doing so we've stumbled on some
> unexpected behavior.
>
> 1)  When restarting GAPW calculations from a wavefunction restart file
> it seems that GAPW only runs a single SCF cycle regardless of whether
> the wavefunction is converged or not.
>
> 2)  In LINRES, if the calculation of the P_ operators does not
> converge the calculations of the L_ operators continues, but it
> appears that the unconverged values of P_ are not passed along.  As a
> result the calculation proceeds but does not produce anything useful.
> I will upload input and output files which reproduce this behavior.
> On a smaller but similar system, if the convergence criteria are
> loosened this problem is removed and the calculations give results
> comparable to other software packages.
>
> Thanks for your help!
>
> Ben


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