[CPMD-list] problem with keyword POLYMER

[Axel Kohlmeyer]

On Thu, 3 Feb 2005, Yuming Sun wrote:

YS> Dear dall, 

dear yuming sun,

there is one problem with your input. you seem to be using
coordinates in angstrom, but you are not using the
ANGSTROM keyword. unfortunately, even after fixing that
using POLYMER produces the same error. 

YS> I have tried calculating carbon nanotube using keyword POLYMER in cpmd
YS> 3.9.1, bu I was given error which did not occur for cpmd 3.7.2 :

sorry to disagree, but i get the same error with 3.7.2 here.


YS> INITIALIZATION TIME:                                1.57 SECONDS
YS>  ***    WFOPTS| THE NEW SIZE OF THE PROGRAM IS  3640 KBytes ***
YS>  ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS  3672 KBytes ***
YS>  ***    ATOMWF| THE NEW SIZE OF THE PROGRAM IS  4008 KBytes ***
YS>   ATRHO| CHARGE(R-SPACE):  112.000000      (G-SPACE):  112.000000
YS> [ DSYGVX| INFO=  111
YS>  DSYGVX| FAILED TO CONVERGE WHEN DIAGONALIZING A
YS> 
YS>  PROGRAM STOPS IN SUBROUTINE DSYGVX| FAILED TO DIAGONALIZE [PROC=   0]
YS> 0] MPI Abort by user Aborting program !
YS> [0] MPI Abort by user Aborting program !
YS> [0] Kill all processes of the task!

i currently don't have the time to look into this, but this error reminds
me of examples where you have significant electron density in an area, 
where there should be none due to the boundary conditions for the poisson
solver. for your system, using just symmetry 8 an no poisson solver should 
be a good alternative.

perhaps somebody else is able to help you more.

regards,
	axel kohlmeyer.

[...]

-- 

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Dr. 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/
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If you make something idiot-proof, the universe creates a better idiot.