[CPMD-list] error on cell optimization: "need some programming"

[Juerg Hutter]

Hi

because of lack of support the stress calculation for the options
LSD
NLCC
USPP
has been disabled until somebody will (re)debug the code.

regards

Juerg Hutter

----------------------------------------------------------
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 Thu, 13 Jan 2005, Wolfgang Fritsch wrote:

> Hi experts,
>
> there are already quite a number of entries in the list for the topic of
> cell optimization. I haven't found anything for my problem, so please
> bear with me.
>
> I am trying to optimize the cell parameters for my case of CuGaSe2.
> After having, seemingly successfully, optimized the geometry first I
> then add the keywords
>
>    CONVERGENCE CELL
>      0.05
>
>    STEEPEST DESCENT CELL
>
> and optionally
>
>   ISOTROPIC CELL
>
> But the code stops with error messages after some wavefunction
> optimization. This is with the mpi version of the code on an alpha cluster.
>
> Any suggestion would be appreciated. I append the error message and then
> the input list.
>
> Thank you for your attention,
>
> Wolfgang
>
> ==================================================================
>    THIS NEEDS FIRST SOME PROGRAMING !
>    THIS NEEDS FIRST SOME PROGRAMING !
>
>
>   PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   2]
>    THIS NEEDS FIRST SOME PROGRAMING !
>    THIS NEEDS FIRST SOME PROGRAMING !
>
>
>   PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   0]
>    THIS NEEDS FIRST SOME PROGRAMING !
>
>
>   PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   4]
>    THIS NEEDS FIRST SOME PROGRAMING !
>
>
>   PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=  10]
>    THIS NEEDS FIRST SOME PROGRAMING !
>
> ...and a few more of the kind, differreing by the number after PROC=
>
>
> ======================================================================
>
> &CPMD
>    OPTIMIZE GEOMETRY
>    CONVERGENCE GEOMETRY
>      0.0005
>    CONVERGENCE ORBITALS
>      0.0005
>    CONVERGENCE CELL
>      0.05
>    LBFGS
>    PRINT LSCAL ON
>    CONVERGENCE ADAPT
>      0.02
>    CONVERGENCE ENERGY
>      0.05
>    PCG
>    TIMESTEP
>      5
>    MAXSTEP
>    10000
>    MEMORY BIG
>    STEEPEST DESCENT CELL
> &END
> &DFT
>    FUNCTIONAL BLYP
> &END
> &SYSTEM
>    SYMMETRY
>     8
>    CUTOFF
>    110.0
>    CELL
>    10.6 1.0 1.961 0.0 0.0 0.0
> &END
>
> &ATOMS
> ...
>
>   CONSTRAINTS
>    FIX ATOMS
>     1
>    1
>   END CONSTRAINTS
>
> &END
>
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