[CP2K:5083] Fwd: Wavelet or MT solver?

[Rasoul Nasiri]

Hello Juerg,

Thanks for your reply and the info. It seems that MT is compatibale with
the shape of my system.

What would be the enough space around the drop required by MT?
Based on the some advices posted already;

https://groups.google.com/forum/#!topic/cp2k/SQuU3N6eFZM<https://staffmail.brighton.ac.uk/owa/redir.aspx?C=a9d89ee2e0de4f0881150b7ab0a99ad5&URL=https%3a%2f%2fgroups.google.com%2fforum%2f%23%21topic%2fcp2k%2fSQuU3N6eFZM>

I understood it should be about 2 times larger than the size of the drop.
Is it correct?

Best,
Rasoul


On Mon, Mar 17, 2014 at 11:04 AM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> the wavelet solver requires the atoms to be centered in the
> first unit cell. This is not the case for the MT solver (you get
> some kind of pseudo PBC).
> However, the wavelet solver should converge (with system size)
> much faster.
> A system size of molecule + 10 Angstrom should be good for the
> wavelet solver.
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie                  FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Rasoul Nasiri
> Sent by: cp... at googlegroups.com
> Date: 03/14/2014 12:32PM
> Subject: [CP2K:5071] Fwd: Wavelet or MT solver?
>
>
>
> Apolog x post
>
>
> Dear All,
>
> We have been trying to simulate a nano fuel drop using attached input file
> and ARCHER supercomputer.
>
> The size of nano-droplet is about 40*45*50 A3. Even we use a box with size
> of 60*60*60, the following error is appeared;
>
>
> the code is reporting a  warning that the electronic density is non-zero
> at the edges of the simulation box:
>
>
> *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices
> ***
>  *** :: Density hits the lower boundary of the system in
> ***
>  *** XZ-planeps_wavelet_methods.F line 236
> ***
>
>
>
>
>  *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices
> ***
>  *** :: Density hits the upper boundary of the system in
> ***
>  *** XZ-planeps_wavelet_methods.F line 240
> ***
>
>
>
>
>  *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices
> ***
>  *** :: Density hits the lower boundary of the system in
> ***
>  *** YZ-planeps_wavelet_methods.F line 249
> ***
>
>
>
>
>  *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices
> ***
>  *** :: Density hits the lower boundary of the system in
> ***
>  *** XY-planeps_wavelet_methods.F line 261
> ***
>
>
>
>
>  *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices
> ***
>  *** :: Density hits the upper boundary of the system in
> ***
>  *** XY-planeps_wavelet_methods.F line 265
> ***
>
>   Any help is highly appreciated.
>
> Best,
> Rasoul
>
>
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> [attachment "c12-GGA-C.inp" removed by Jürg Hutter/at/UZH]
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