<div dir="ltr"><div><div><div><div><span style="color:rgb(0,0,255)">Dear All,<br><br></span></div><span style="color:rgb(0,0,255)">We have been trying to simulate a nano fuel drop using attached input file and ARCHER supercomputer.<br>
<br></span></div><span style="color:rgb(0,0,255)">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;</span><br><br><br>the code is reporting a
warning that the electronic density is non-zero at the edges of the simulation box:
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<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px">*** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** :: Density hits the lower boundary of the system in ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** XZ-planeps_wavelet_methods.F line 236 ***</span></font></div>
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<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"><br>
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<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** :: Density hits the upper boundary of the system in ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** XZ-planeps_wavelet_methods.F line 240 ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"><br>
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<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"><br>
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<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** :: Density hits the lower boundary of the system in ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** YZ-planeps_wavelet_methods.F line 249 ***</span></font></div>
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<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"><br>
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<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** :: Density hits the lower boundary of the system in ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** XY-planeps_wavelet_methods.F line 261 ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"><br>
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<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"><br>
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<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** 00:50:07 WARNING in ps_wavelet_methods:cp2k_distribution_to_z_slices ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** :: Density hits the upper boundary of the system in ***</span></font></div>
<div style="margin:0px"><font face="Menlo" size="1"><span style="font-size:11px"> *** XY-planeps_wavelet_methods.F line 265 ***</span></font></div>
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</span></font></div><span style="color:rgb(0,0,255)">Any help is highly appreciated.<br><br></span></div><span style="color:rgb(0,0,255)">Best,<br></span></div><span style="color:rgb(0,0,255)">Rasoul</span><br></div>