[CP2K:7734] problems with periodic MP2

[katarína stančiaková]

Hi,
I used wavefunction from DFT and tighter convergence criteria and now the 
energies are reasonable.

Thanks a lot for the help!

Dňa streda, 11. mája 2016 10:52:59 UTC+2 jgh napísal(-a):
>
> Hi 
>
> I would start by tightening some of the cutoffs: 
>
> EPS_SCHWARZ use at least the default value of 1.e-10, maybe even tighter. 
> EPS_DEFAULT use 1.e-12 or even 1.e-14 if necessary. 
>
> Start from a DFT density and use SCREEN_ON_INITIAL_P. 
>
> Try to get the HF calculation first, don't do the MP2. 
> Only use a small number of steps. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
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>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: katarína stančiaková 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 05/11/2016 08:22AM 
> Subject: [CP2K:7734] problems with periodic MP2 
>
> Dear CP2K users, 
> I am trying to do a single point calculations of a zeolite system using 
> MP2. However, after 300 steps SCF run did not converge (which itself I do 
> not consider as a problem), but the total energies does not seem right for 
> me.  They are in order of magnitude 10 000 a.u. and the fluctuations 
> between iteration steps are of the same magnitude. I expect the total 
> energy of the system to be around 450 a.u., which is a way lower as those 
> numbers. As I have no experience with MP2, I have not a very much idea what 
> can be wrong with my setup, or, if this kind of behavior is normal for MP2. 
> I did the same calculation, but with the water molecule in the given unit 
> cell, and there everything seems to be ok. 
>
> I have attached the input and output file. 
>
> Thank you for any comments! 
> Katarina 
>
>
>
>
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> [attachment "MP2.relax.Si.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "MP2.relax.Si.out" removed by Jürg Hutter/at/UZH] 
> [attachment "PBE_final.relax.Si.xyz" removed by Jürg Hutter/at/UZH] 
>
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