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

[joaquin peralta]

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
them.

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.

PD : I send the e-mail again, because previously was in a sub-thread, excuse
me if is not correct.

-- 
----------------------------------------------------
Group of NanoMaterials
----------------------------------------------------
http://www.gnm.cl
----------------------------------------------------
Joaquín Andrés Peralta Camposano
----------------------------------------------------
http://zeth.ciencias.uchile.cl/~jperalta

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



-- 
----------------------------------------------------
Group of NanoMaterials
----------------------------------------------------
http://www.gnm.cl
----------------------------------------------------
Joaquín Andrés Peralta Camposano
----------------------------------------------------
http://zeth.ciencias.uchile.cl/~jperalta

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