[Pw_forum] occupancy number

[Gabriele Sclauzero]

Dear Padmaja,

Padmaja Patnaik wrote:
> Dear all,
>  Can anybody tell me how to know whether a sate is fully or partially 
> filled from the calculations using PWSCF. Also, how to know what is the 

simply specify
   verbosity = 'high'
in the &CONTROL namelist and at the end of the self-consistent cycle the occupation 
factors for each KS eigenstate will be printed on output. The occupations will be listed 
after the eigenvalues in a format which matches the way eigenvalues are listed (i.e. 
k-point tag, followed by real numbers, each of them corresponding to a band, ordered 
according to their energy).

> number of occupancy in a state and the spin of the electrons in  a 
> particular state.

When you perform spin-polarized calculations the code distinguished between "SPIN UP" and 
"SPIN DOWN" states when listing their corresponding eigenvalues (I believe it will do the 
same for occupations).

Regards,

Gabriele

> 
> Thanks in advance,
> regards
> 
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
> 
> 
> 
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