[CPMD-list] Crash when trying HF exchange

[Juerg Hutter]

Dear Christian

the upcomming new release of CPMD will have a much
improved and corrected version of HF exchange.
However, some problems regarding periodic systems
will not be solved.
The code in V3.7.2 is not working correctly.

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 4 Feb 2004, Christian Tuma wrote:

> 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
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