[CPMD-list] Crash when trying HF exchange

[Antonio Rodriguez Fortea]

Dear Prof. Hutter,

Does it mean that the results obtained with CPMD v3.7.2 using B3LYP are
wrong?

Thank you. Best regards,

Antonio Rodriguez-Fortea
 
On Wed, 2004-02-04 at 16:58, Juerg Hutter wrote:
> 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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> >
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-- 
Antonio Rodriguez Fortea         
Physical Chemistry Department    Phone: +41 (0)91 913 8809
ETH Zurich/USI Campus              Fax: +41 (0)91 913 8817
Via Giuseppe Buffi, 13          e-mail: arodrig at phys.chem.ethz.ch
CH-6904 Lugano (Switzerland)