[Pw_forum] General question about occupations

[Julen Ibanez Azpiroz]

Hello

First of all thanks for answering. The word FERMI_ENERGY appears two times
in /lscratch/azpiroz/scf/scf.save/data-file.xml,

First

    <TWO_FERMI_ENERGIES type="logical" size="1">
F
    </TWO_FERMI_ENERGIES>

and second

    <FERMI_ENERGY type="real" size="1">
 3.130244659417582E-002
    </FERMI_ENERGY>

I dont know if the first has anything to do with the problem. The second
one, I have no clue to say if this number is reasonable, but at least its a
number in the sense that it has not any strange letter or sign which the
program could not read. It seems that its not the Fermi energy of the scf
calculation, which was  2.0857 eV (even if the units of </FERMI_ENERGY> were
Rydbergs it would be 0.75 eV). The rest of the file seems in good
conditions, at first glance I havent found any anomalous data.

I have looked in the file data-file.xml given by the calculation of exactly
the same system but with the choice occupations='fixed', and there it says

    <FERMI_ENERGY type="real" size="1">
 2.360818145117281E-001
    </FERMI_ENERGY>

I cannot compare this value with any Fermi energy because the output of the
scf run with occupations='fixed' does not return any Fermi value (I had
verbosity='high'). Using the results of this last scf run the program does
not give any problem related to the Fermi level when computing the bands or
a nscf calculation.

Hope this information helps you to help me, thank you very much in advance

Julen

University of the Basque Country
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