[Pw_forum] Input file for cp.x system of C(111)2x1: diagonalization failed

[Paolo Giannozzi]

On Wednesday 12 July 2006 18:13, Tim Teatro wrote:

> I have been trying to get a C or Si (111) 2x1 surface to work in cp
> for some time [...]  got the following error:
>    ....
>   from rhoofr: total integrated electronic density
>   in g-space =   96.000000   in r-space =  96.000000
> [...]
>      from  dspev_drv  : error #        47
>      diagonalization failed

it could be a problem in iterative orthonormalization. You should 
do a few steps with Gram-Schmid orthonormalization, or with a 
small time step, then move to iterative orthonormalization with 
a larger time step (the largest that makes the calculation stable). 
Did you do that?

Paolo
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