GAPW/LINRES problems

Ben Levine ben.l... at
Fri Sep 19 20:20:23 UTC 2008

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!


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