[CP2K:338] Re: Geometry Optimization fails without proper messages

Teodoro Laino teodor... at gmail.com
Mon Oct 15 17:33:32 CEST 2007


Rad,
if you converted them into fractional (scaled coordinates) you can't  
use UNITS ANGSTROM..
you've to use the

SCALED_ANGSTROM or SCALED_BOHR

according if the cell dimension provided is in ANGSTROM or BOHR
Teo


On 15 Oct 2007, at 14:51, Rad wrote:

>    &SUBSYS
>      &CELL
>        ABC  9.3027   9.3027   6.6403
>        UNITS  ANGSTROM
>        PERIODIC  XYZ
>      &END CELL
>      &COORD
> C    0.499964      0.499964       0
> C    0.622509      0.561774       0.128007

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