PDOS eigenvalues near Fermi level are not sorted properly

[Matt W]

Hi,

is your SCF fully converged? Is your system (very close to) metallic?

If you are running OT, it calculates the ground state density first, then 
at the pdos states finds LUMOs that are orthogonal to the occupied states. 
This is saying that it finds some LUMOs lower in energy than occupied 
states.

While we are at it, is this system similar (same?) to the one you reported 
with inconsistency between pdos and cubes?

Matt


On Friday, April 7, 2017 at 3:52:05 PM UTC+1, Alex Vozny wrote:
>
> Here is an example:
>     1819         -0.096060        2.000000        0.00228579       
>  0.06867136        0.00357453
>     1820         -0.093844        2.000000        0.00815732       
>  0.01590175        0.00444991
>     1821         -0.093705        2.000000        0.00936543       
>  0.01842093        0.00464511
>     1822         -0.092709        2.000000        0.00117320       
>  0.00508035        0.00225085
>     1823         -0.092626        2.000000        0.00317422       
>  0.00800068        0.00255608
>     1824         -0.091870        2.000000        0.00503839       
>  0.00999660        0.00359990
>     1825        * -0.098011*        0.000000        0.03037013       
>  0.02025094        0.00472899
>     1826         -0.096724        0.000000        0.01318675       
>  0.04356782        0.00400355
>     1827         -0.096528        0.000000        0.01638755       
>  0.04630115        0.00407204
>     1828         -0.093383        0.000000        0.00480571       
>  0.00915687        0.00292543
>     1829         -0.092029        0.000000        
>
> Why does this happen sometimes?
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170407/0812c86c/attachment.htm>