GAPW/LINRES problems

[Ben Levine]

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