charge density with hybrid functional
bari... at gmail.com
bari... at gmail.com
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
1.9883663622
Total core charge density (r-space): 10.0000000000
0.0000000000
Hard and soft densities (Lebedev): -14.8101909961
-12.8218250615
Total Rho_soft + Rho1_hard - Rho1_soft (r-space):
-9.9999995723
Total charge density (r-space):
0.0000004277
Total Rho_soft + Rho0_soft (g-space):
0.0000003479
What could be going wrong here ?
Thanks
Baribefe
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