[CP2K:8923] Re: PDOS eigenvalues near Fermi level are not sorted properly

[Ari Paavo Seitsonen]

Dear Alex,

  Indeed, adding to Matt's Response: Based on those
(not-really)eigen-values where is no gap between the occupied and
unoccupied states, thus the system is metallic and you should better using
fractional occupation numbers and diagonalisation; you have most likely
converged to a meta-stable electronic configuration (as the occupation
numbers in your output file seem to be integers you have treated the system
with OT, like Matt wrote).

    Greetings from Sunny Paris,

       apsi

2017-04-07 23:26 GMT+02:00 Matt W <mattwa... at gmail.com>:

> 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?
>>
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-- 
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  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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