Fwd: Wavelet or MT solver?

[Rasoul Nasiri]

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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