[CPMD-list] Crash when trying HF exchange

[Christian Tuma]

Dear CPMD experts,

in order to see how long computations including Hartree-Fock exchange really
take compared to non-hybrid density functionals I tried single-point calculations
on an isolated system (water molecule).
Using CPMD 3.7 on an IBM p690 or 3.7.2 on a Linux PC-cluster the job always
crashes when using the (not officially documented) keyword B3LYP or the
(officially documented) keyword HARTREE-FOCK. The coredump occurs during
the first do-loop in the subroutine HFXAA (file hfx.F, lines 223-226),
just at the beginning of the scf iterations.

This is the input I used:

! H2O
&CPMD
 OPTIMIZE WAVEFUNCTION
&END
&SYSTEM
 CELL
  16.0  1.0  1.0  0.0  0.0  0.0
 SYMMETRY
  0
 CUTOFF
  70.0
&END
&ATOMS
*TM/O_TM_PBE_pade_115 KLEINMAN-BYLANDER
 LMAX=P
 1
    9.896855  10.112455   9.898462
*TM/H_TM_PBE_pade_070 KLEINMAN-BYLANDER
 LMAX=S
 2
   11.530911  10.209722  10.742015
    9.519948   8.310182   9.869858
&END
&DFT
 FUNCTIONAL B3LYP
&END


Did I make a mistake in my input?

Did anybody ever successfully run a B3LYP calculation? If so, under which
conditions?

Thank you. With best regards,

Christian Tuma.


-- 
Christian Tuma             Humboldt-Universitaet Berlin
ct at chemie.hu-berlin.de     Arbeitsgruppe Quantenchemie (Prof. Sauer)
phone: +49-30-20937140     Brook-Taylor-Str. 2, 12489 Berlin, GERMANY
fax:   +49-30-20937136     http://www.chemie.hu-berlin.de/ag_sauer