[CP2K:5406] file of density
JQ
gohjin... at gmail.com
Thu May 7 05:58:46 UTC 2015
Dear Ari,
I am interested to compute the "Inverse Participation Ratio" (IPR) for the
MOs.
You mentioned that the PDOS refer to the coefficients for angular-type wave
functions on the MOs. So, is this coefficient basically the expansion
coefficient of the Kohn-Sham state with respect to the localized
Gaussian-type orbitals forming the basis set? If this is the case, one can
evaluate the power of 4 for this quantity when we try to compute the IPR,
based on CP2K's PDOS files?
It will be helpful if the other users could also point out how to print out
the expansion coefficient of Kohn-Sham state in GTOs. Thanks.
Best,
JQ
On Sunday, 15 June 2014 17:52:36 UTC+3, Ari Paavo Seitsonen wrote:
>
> Dear Celio Angel,
>
> As you see on the second line, the columns are:
> 1: Index of "molecular" orbital
> 2: Kohn-Sham eigenvalue in Hartree atomic units; like you say, one could
> use these values to evaluate the total DOS
> 3: Occupation number: In molecular systems usually two or zero if spin
> polarisation is not employed, one or zero with spin, and something in
> between close to the Fermi energy if calculating metallic systems with
> broadening of the occupation numbers
> 4: PDOS, or more precisely the coefficient for s-type wave functions on
> this particular orbital
> 5: As above, but for p
> 6: As above, but for d
> ...
>
>
> If needed, one can also ask for splitting between the different m
> components. So, with these results one can broaden the discrete values and
> plot either the total or projected DOS'es.
>
> Greetings from Zurich,
>
> apsi
>
>
> 2014-06-14 12:39 GMT+02:00 celio angel <adil... at gmail.com>:
>
>> Dear all users CP2K. I want to calculate the density of my system which
>> contains two element and I have two file with the extension. PDOS. but I do
>> not know what are colones that i draw . in the a second place how I can
>> access the total density of the system and here's a file .pdos of 1
>> element.
>> thank you
>> # Projected DOS for atomic kind Al at iteration step i = 10, E(Fermi)
>> = 0.2275847181 a.u.
>> # MO Eigenvalue [a.u.] Occupation
>> s p d f
>> 1 -0.532108 2.000000 0.41345815
>> 0.00032583 0.00048271 0.08842621
>> 2 -0.526803 2.000000 0.29142656
>> 0.10227464 0.03695879 0.09922355
>> 3 -0.525964 2.000000 0.29084636
>> 0.10233511 0.03660112 0.09930256
>> 4 -0.514541 2.000000 0.08411988
>> 0.13658584 0.22763235 0.21128770
>>
>>
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>
>
>
> --
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P... at iki.fi / http://www.iki.fi/~apsi/
> Institut für Chemie der Universität Zürich
> Tel: +41 44 63 55 44 97 / Mobile: +41 79 71 90 935
>
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