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

[Axel Kohlmeyer]

>>> "WF" == Wolfgang Fritsch <fritsch at hmi.de> writes:

WF> Hi experts,

WF> there are already quite a number of entries in the list for the topic of 
WF> cell optimization. I haven't found anything for my problem, so please 
WF> bear with me.

WF> I am trying to optimize the cell parameters for my case of CuGaSe2. 
WF> After having, seemingly successfully, optimized the geometry first I 
WF> then add the keywords

WF>    CONVERGENCE CELL
WF>      0.05

WF>    STEEPEST DESCENT CELL

WF> and optionally

WF>   ISOTROPIC CELL

WF> But the code stops with error messages after some wavefunction 
WF> optimization. This is with the mpi version of the code on an alpha cluster.

WF> Any suggestion would be appreciated. I append the error message and then 
WF> the input list.

dear wolfgang,
a look in the source code (stress.F) will tell you, that
the calculation of the stress tensor is not implemented
for some conditions:

- TLSD  (= when using LSDA, i.e. open-shell systems)
- TINLC (= when using pseudopotentials with NLCC)
- TIVAN (= when using Vanderbilt USPPs).

without the stress tensor, you cannot optimize the cell.

sorry for the bad news,
      axel.

WF> Thank you for your attention,

WF> Wolfgang

WF> ==================================================================
WF>    THIS NEEDS FIRST SOME PROGRAMING !
WF>    THIS NEEDS FIRST SOME PROGRAMING !


WF>   PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   2]
WF>    THIS NEEDS FIRST SOME PROGRAMING !
WF>    THIS NEEDS FIRST SOME PROGRAMING !


WF>   PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   0]
WF>    THIS NEEDS FIRST SOME PROGRAMING !


WF>   PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   4]
WF>    THIS NEEDS FIRST SOME PROGRAMING !


WF>   PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=  10]
WF>    THIS NEEDS FIRST SOME PROGRAMING !

WF> ...and a few more of the kind, differreing by the number after PROC=


WF> ======================================================================

WF> &CPMD
WF>    OPTIMIZE GEOMETRY
WF>    CONVERGENCE GEOMETRY
WF>      0.0005
WF>    CONVERGENCE ORBITALS
WF>      0.0005
WF>    CONVERGENCE CELL
WF>      0.05
WF>    LBFGS
WF>    PRINT LSCAL ON
WF>    CONVERGENCE ADAPT
WF>      0.02
WF>    CONVERGENCE ENERGY
WF>      0.05
WF>    PCG
WF>    TIMESTEP
WF>      5
WF>    MAXSTEP
WF>    10000
WF>    MEMORY BIG
WF>    STEEPEST DESCENT CELL
WF> &END
WF> &DFT
WF>    FUNCTIONAL BLYP
WF> &END
WF> &SYSTEM
WF>    SYMMETRY
WF>     8
WF>    CUTOFF
WF>    110.0
WF>    CELL
WF>    10.6 1.0 1.961 0.0 0.0 0.0
WF> &END

WF> &ATOMS
WF> ...

WF>   CONSTRAINTS
WF>    FIX ATOMS
WF>     1
WF>    1
WF>   END CONSTRAINTS

WF> &END

WF> _______________________________________________
WF> CPMD-list mailing list
WF> CPMD-list at cpmd.org
WF> http://cpmd.org/mailman/listinfo/cpmd-list



--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.