[CP2K:5071] Fwd: Wavelet or MT solver?

[hut... at chem.uzh.ch]

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]