charge density with hybrid functional

bari... at bari... at
Thu Mar 19 13:49:49 UTC 2009

Hi Everyone

I want to use b3lyp functional in CP2K so I am doing some test
calculations using inputs in the Test directory.

The CP2K compilation if from 2009-02-27.

I observe something similar to a recent post here that charges are
kind of missing. For the water example(H2O-hybrid-b3lyp.inp) in cp2k/
tests/QS/regtest-hybrid (I have made a few changes with
EPS_SCF,MAX_SCF,CUTOFF) ,  I get something like

  *** SCF run converged in    10 steps ***

  Total electronic density (r-space):         -8.0116336378
  Total core charge density (r-space):        10.0000000000

  Hard and soft densities (Lebedev):         -14.8101909961
  Total Rho_soft + Rho1_hard - Rho1_soft (r-space):
  Total charge density (r-space):
  Total Rho_soft + Rho0_soft (g-space):

What could be going wrong here ?



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