[Pw_forum] Example-29, NOTE : eigenvalues are not computed without ortho.

joaquin peralta jperaltac at gmail.com
Fri Jun 25 03:39:38 CEST 2010

Dear espresso users,

I'm running some examples of espresso, in order to understand some variables
and settings used principally in MD capabilities. I ran the example-29 in
order to understand more about the ensemble-DFT and the correct way to use

I ran the example, and work fine, however if I augmented the number of steps
and run again (cleaning all previous information) I obtain the message (each
iprint step):

Step     9      10     -7.57021     -7.70233     -7.70223     6
NOTE: eigenvalues are not computed without ortho
Occupations  :
 1.999950 1.999437 1.627765 0.938538 0.938528 0.241211 0.241203 0.013369

       nfi   tempp            E -T.S-mu.nbsp         +K_p #Iter
Step    10      12     -7.57024     -7.70236     -7.70223     6

The eigenvalues are not calculated, but why?, it's correct? if the example
use the option :

orthogonalization = 'Gram-Schmidt'

I remove the orthogonalization option in order to see what happen and the
message disappear, however i don't understand because the reference and
README file show that eigenvalues are calculated. Surely I forget something
or have a mistake with input_file, but i don't see that.

Thanks in Advance

Joaquín Peralta
Post-Doc position in Iowa State University.
Materials Science and Engineering.

Group of NanoMaterials
Joaquín Andrés Peralta Camposano

In a world without frontiers,
who needs Gates and Win.
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