[CPMD-list] Question

[Juerg Hutter]

Hi

NC after the Kohn-Sham eigenvalue stands for
NOT CONVERGED. You should restart the calculation
to fully converge these values.

Juerg

----------------------------------------------------------
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 Mon, 14 Jul 2003, Pinilla Castellanos Carlos wrote:

>
> In the Kohn-Sham energies, I have the following output file
>
> ...........................................
>    Kohn-Sham energies
>    273     -2.3933041NC   2.000      274     -2.2976590NC   2.000
>    275     -2.1840810NC   2.000      276     -2.1469507NC   2.000
>    277     -1.9491218NC   2.000      278     -1.7301004NC   2.000
>    279     -1.3792735NC   2.000      280     -1.3078462NC   2.000
>    281     -1.1192683NC   2.000      282     -1.0102267NC   2.000
>    283     -0.6190014NC   2.000      284     -0.4036707NC   2.000
>    285     -0.3121118NC   2.000      286     -0.1649033NC   2.000
>    287      0.0153771NC   2.000      288      0.1742432NC   2.000
>    289      0.2419758NC   0.000
>  CHEMICAL POTENTIAL =                             0.1742423776 E
>
> What is NC into the values of energy.
>
> The best wishes cpmd-list and thanks for your help
>
> Carlos
>
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