[CPMD-list] Some problems on restart CPMD

[Juerg Hutter]

Hi

This is most likely due to the
RESTART ALL
option. Try to sepcify only
RESTART WAVEFUNCTION COORDINATES

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, 2 Apr 2003, c00ycl00 wrote:

> Dear all,
>
>          I met a problem when I run CPMD with RESTART
> on our IBM sp2.
> Originally, I run the following input and get the
> RESTART file.  Then I change the line:
>
> OPTIMIZE WAVEFUNCTION
>
> to
>
> RESTART ALL
> KOHN-SHAM ENERGIES
>   8
> RHOOUT.
>
> But when I run it again, the program stop with an error
> message: Segmentation fault.  Does anyone met this before?
> Can anyone help me to solve it?  Thank you very much.
>
> Best regards,
> Yung-Chiang Lan
>
> --------------------------------------------------------------------
> &CPMD
>   OPTIMIZE WAVEFUNCTION
>   MAXSTEP
>   1000
>   STRUCTURE BONDS ANGLES
> &END
>
> &DFT
>   NEWCODE
>   FUNCTIONAL LDA
>   GC-CUTOFF
>   0.1E-06
> &END
>
> &SYSTEM
>   SYMMETRY
>   0
>   CELL
>   15.0000  1.0  1.0  0  0  0
>   CUTOFF
>   70.0
> &END
>
> &PROPERTIES
> DIPOLE MOMENT
> &END
>
> &ATOMS
> *O_SG_LDA  KLEINMAN-BYLANDER
>    LMAX=P
>    1
>   7.5000 7.5000 7.5000
> *H_SG_LDA
>    LMAX=S
>    2
>   7.5000 7.5000 9.3011
>   7.5000 7.5000 5.6989
> &END
> ----------------------------------------------------------
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