<span dir="ltr" style="white-space: pre-wrap;">I realized that I put in the previous post, an input in which I had tried to use POISSON_SOLVER IMPLICIT.
Actually the results of the images are obtained by putting POISSON_SOLVER ANALYTIC.
I apologize for the mistake in the previous post.</span><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno venerdì 3 dicembre 2021 alle 10:39:57 UTC+1 kj43 tem ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><span dir="ltr" style="white-space:pre-wrap">Greetings,
I have recently started using cp2k and I'm a beginner.
I'm writing to you because I need help with a molecular dynamics calculation.
My system consists of a silver surface that interacts with an aqueous solution.
I applied the PBCs only along the X and Y axes, but not along Z (in that Z direction I have the solution that interacts with the surface).
The silver surface is parallel to the XY plane
I set in the & POISSON section:
<br></span><div><span dir="ltr" style="white-space:pre-wrap">POISSON_SOLVER ANALYTIC
Unfortunately, however, it happens that the bonds of some water molecules tend to break when they reach the edge of the simulation box along Z, as if the atoms interacted with the image of my surface, which is located along Z.
I tried to change the algorithm to POISSON_SOLVER but got the same results.
At this point, with the VMD software I entered the size of the simulation box that I entered in the Cp2k input and I visualized the system image along z.
I observed (as you can see in the following image) that the hydrogen atoms tend to collapse towards the silver atoms of the image along z (this however should not happen because in PERIODIC I have set only the X and Y axes).
These are the dimensions of the simulation box:</span><br></div><div><span dir="ltr" style="white-space:pre-wrap"><br></span></div><div><span dir="ltr"><span style="white-space:pre-wrap">&CELL
ABC 16.36 16.36 16.78
PERIODIC XY
&END CELL</span></span></div><div><span dir="ltr"><span style="white-space:pre-wrap"><br></span></span></div><div><span dir="ltr"><span style="white-space:pre-wrap">In the following images, however, we can see how the atoms that are subject to breaking of the bonds are "attracted" by atoms of the image surface along z (which should not exist, however).</span><span style="white-space:pre-wrap"><br></span></span></div><div><span dir="ltr"><br></span></div><div><span dir="ltr"><span dir="ltr" style="white-space:pre-wrap">In the following image there is the initial situation:</span><br></span></div><div><span dir="ltr"><img alt="01.png" width="534px" height="321px" src="https://groups.google.com/group/cp2k/attach/444aedef49f03/01.png?part=0.3&view=1"><br></span></div><div><span dir="ltr"><br></span></div><div><span dir="ltr"><span dir="ltr" style="white-space:pre-wrap">The following image shows the breaking of some chemical bonds: (</span></span><span style="white-space:pre-wrap">this occurs after a few thousand of molecular dynamics steps)</span></div><div><span dir="ltr"><span dir="ltr" style="white-space:pre-wrap"><img alt="02.png" width="534px" height="351px" src="https://groups.google.com/group/cp2k/attach/444aedef49f03/02.png?part=0.1&view=1"><br></span></span></div><div><br></div><div><span dir="ltr"><span dir="ltr" style="white-space:pre-wrap"><span dir="ltr">Finally, in this image I show the image of the system along Z, and it is evident that the hydrogen atoms converge towards a silver atom in the image:</span>
<img alt="03.png" width="534px" height="431px" src="https://groups.google.com/group/cp2k/attach/444aedef49f03/03.png?part=0.2&view=1">
</span></span></div><div><br></div><div><span dir="ltr"><span dir="ltr" style="white-space:pre-wrap"><span dir="ltr">Here is my input: (I apologize for any mistakes but I am learning and I may have made many mistakes)</span></span></span></div><div><span dir="ltr"><span dir="ltr" style="white-space:pre-wrap"><br></span></span></div><div><span dir="ltr"><span dir="ltr"><div><span style="white-space:pre-wrap">&FORCE_EVAL</span></div><div><span style="white-space:pre-wrap"> METHOD QUICKSTEP</span></div><div><span style="white-space:pre-wrap"> &DFT</span></div><div><span style="white-space:pre-wrap"> &QS</span></div><div><span style="white-space:pre-wrap"> METHOD xTB</span></div><div><span style="white-space:pre-wrap"> &xTB</span></div><div><span style="white-space:pre-wrap"> &PARAMETER</span></div><div><span style="white-space:pre-wrap"> DISPERSION_PARAMETER_FILE dftd3.dat</span></div><div><span style="white-space:pre-wrap"> &END PARAMETER</span></div><div><span style="white-space:pre-wrap"> DO_EWALD T</span></div><div><span style="white-space:pre-wrap"> CHECK_ATOMIC_CHARGES F</span></div><div><span style="white-space:pre-wrap"> STO_NG 6</span></div><div><span style="white-space:pre-wrap"> &END xTB</span></div><div><span style="white-space:pre-wrap"> &END QS</span></div><div><span style="white-space:pre-wrap"> &POISSON</span></div><div><span style="white-space:pre-wrap"> PERIODIC XY</span></div><div><span style="white-space:pre-wrap"> POISSON_SOLVER IMPLICIT</span></div><div><span style="white-space:pre-wrap"> &EWALD</span></div><div><span style="white-space:pre-wrap"> EWALD_TYPE SPME</span></div><div><span style="white-space:pre-wrap"> &END EWALD</span></div><div><span style="white-space:pre-wrap"> &END POISSON</span></div><div><span style="white-space:pre-wrap"> &SCF</span></div><div><span style="white-space:pre-wrap"> SCF_GUESS ATOMIC</span></div><div><span style="white-space:pre-wrap"> MAX_SCF 250</span></div><div><span style="white-space:pre-wrap"> EPS_SCF 1.e-6</span></div><div><span style="white-space:pre-wrap"> &OT</span></div><div><span style="white-space:pre-wrap"> MINIMIZER CG</span></div><div><span style="white-space:pre-wrap"> PRECONDITIONER FULL_ALL</span></div><div><span style="white-space:pre-wrap"> ENERGY_GAP 0.01</span></div><div><span style="white-space:pre-wrap"> &END</span></div><div><span style="white-space:pre-wrap"> &OUTER_SCF</span></div><div><span style="white-space:pre-wrap"> EPS_SCF 1.e-6</span></div><div><span style="white-space:pre-wrap"> MAX_SCF 250</span></div><div><span style="white-space:pre-wrap"> &END</span></div><div><span style="white-space:pre-wrap"> &END SCF</span></div><div><span style="white-space:pre-wrap"> &END DFT</span></div><div><span style="white-space:pre-wrap"> &SUBSYS</span></div><div><span style="white-space:pre-wrap"> &CELL</span></div><div><span style="white-space:pre-wrap"> ABC 16.36 16.36 16.78 </span></div><div><span style="white-space:pre-wrap"> PERIODIC XY</span></div><div><span style="white-space:pre-wrap"> &END CELL</span></div><div><span style="white-space:pre-wrap"> &COORD</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 2.0449999999999999E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 0.0000000000000000E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 2.0449999999999999E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 2.0449999999999999E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 0.0000000000000000E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 0.0000000000000000E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 2.0449999999999999E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 2.0449999999999999E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 0.0000000000000000E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 0.0000000000000000E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 2.0449999999999999E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 2.0449999999999999E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 0.0000000000000000E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 2.0449999999999999E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 6.1349999999999998E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 4.0899999999999999E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 4.0899999999999999E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 6.1349999999999998E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 6.1349999999999998E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 4.0899999999999999E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 4.0899999999999999E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 6.1349999999999998E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 6.1349999999999998E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 4.0899999999999999E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 4.0899999999999999E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 6.1349999999999998E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 6.1349999999999998E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 4.0899999999999999E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 4.0899999999999999E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 6.1349999999999998E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 1.0225000000000000E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 8.1799999999999997E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 8.1799999999999997E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 1.0225000000000000E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 1.0225000000000000E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 8.1799999999999997E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 8.1799999999999997E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 1.0225000000000000E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 1.0225000000000000E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 8.1799999999999997E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 8.1799999999999997E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 1.0225000000000000E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 1.0225000000000000E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 8.1799999999999997E+00 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 8.1799999999999997E+00 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 1.0225000000000000E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 1.4315000000000003E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 1.2270000000000000E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 1.2270000000000000E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 1.4315000000000003E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 1.4315000000000003E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 1.2270000000000000E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 1.2270000000000000E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 1.4315000000000003E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 1.4315000000000003E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 1.2270000000000000E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 1.2270000000000000E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 1.4315000000000003E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 1.4315000000000003E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 1.2270000000000000E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 1.2270000000000000E+01 0.0000000000000000E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 1.4315000000000003E+01 2.0449999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 2.0449999999999999E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 0.0000000000000000E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 0.0000000000000000E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 2.0449999999999999E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 2.0449999999999999E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 0.0000000000000000E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 0.0000000000000000E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 2.0449999999999999E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 2.0449999999999999E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 0.0000000000000000E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 0.0000000000000000E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 2.0449999999999999E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 2.0449999999999999E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 0.0000000000000000E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 0.0000000000000000E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 2.0449999999999999E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 6.1349999999999998E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 4.0899999999999999E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 4.0899999999999999E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 6.1349999999999998E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 6.1349999999999998E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 4.0899999999999999E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 4.0899999999999999E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 6.1349999999999998E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 6.1349999999999998E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 4.0899999999999999E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 4.0899999999999999E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 6.1349999999999998E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 6.1349999999999998E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 4.0899999999999999E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 4.0899999999999999E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 6.1349999999999998E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 1.0225000000000000E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 8.1799999999999997E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 8.1799999999999997E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 1.0225000000000000E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 1.0225000000000000E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 8.1799999999999997E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 8.1799999999999997E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 1.0225000000000000E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 1.0225000000000000E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 8.1799999999999997E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 8.1799999999999997E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 1.0225000000000000E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 1.0225000000000000E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 8.1799999999999997E+00 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 8.1799999999999997E+00 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 1.0225000000000000E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 1.4315000000000003E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.4315000000000003E+01 1.2270000000000000E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 1.2270000000000000E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.2270000000000000E+01 1.4315000000000003E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 1.4315000000000003E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 1.0225000000000000E+01 1.2270000000000000E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 1.2270000000000000E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 8.1799999999999997E+00 1.4315000000000003E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 1.4315000000000003E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 6.1349999999999998E+00 1.2270000000000000E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 1.2270000000000000E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 4.0899999999999999E+00 1.4315000000000003E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 1.4315000000000003E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 2.0449999999999999E+00 1.2270000000000000E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 1.2270000000000000E+01 4.0899999999999999E+00</span></div><div><span style="white-space:pre-wrap">Ag 0.0000000000000000E+00 1.4315000000000003E+01 6.1349999999999998E+00</span></div><div><span style="white-space:pre-wrap">N 7.2467188449006477E+00 7.3270476740353736E+00 8.5052920854916536E+00</span></div><div><span style="white-space:pre-wrap">C 7.1941514856370379E+00 8.4813809313410733E+00 1.0602123664952568E+01</span></div><div><span style="white-space:pre-wrap">C 7.1158783145481763E+00 8.4501234391592437E+00 9.2201271563662921E+00</span></div><div><span style="white-space:pre-wrap">C 7.3207467031837083E+00 6.1826001774972363E+00 9.1887934253745112E+00</span></div><div><span style="white-space:pre-wrap">C 7.3812478215033117E+00 6.1204393288949719E+00 1.0572885425395718E+01</span></div><div><span style="white-space:pre-wrap">C 7.3762943848051803E+00 7.2990734542515883E+00 1.1292529803599441E+01</span></div><div><span style="white-space:pre-wrap">H 7.1314294276307795E+00 9.4316397703852548E+00 1.1118444247336893E+01</span></div><div><span style="white-space:pre-wrap">H 7.4698856652178511E+00 7.3059399995310415E+00 1.2371921782996944E+01</span></div><div><span style="white-space:pre-wrap">H 6.9319001535862892E+00 9.3477272856492739E+00 8.6500721489453234E+00</span></div><div><span style="white-space:pre-wrap">H 7.4463312949638985E+00 5.1492816354351367E+00 1.1058476140797266E+01</span></div><div><span style="white-space:pre-wrap">H 7.3057058230361438E+00 5.2684593794483678E+00 8.6041861415541590E+00</span></div><div><span style="white-space:pre-wrap">H 1.3485793981000782E+01 1.4793969699054690E+01 1.1868005081572260E+01</span></div><div><span style="white-space:pre-wrap">O 1.3273163337964599E+01 1.4342931636193908E+01 1.0979108765363321E+01</span></div><div><span style="white-space:pre-wrap">H 1.3480920354781711E+01 1.3375863672125552E+01 1.1226573083967027E+01</span></div><div><span style="white-space:pre-wrap">H 1.0993270731314203E+01 1.1580420928838123E+01 1.1309913762128273E+01</span></div><div><span style="white-space:pre-wrap">O 1.0262166356992697E+01 1.0863634131191651E+01 1.1291310321368568E+01</span></div><div><span style="white-space:pre-wrap">H 1.0879650977041527E+01 1.0046824289233490E+01 1.1365901413668988E+01</span></div><div><span style="white-space:pre-wrap">H 5.8500847952431592E+00 9.3977911745237230E-01 9.0445545594842720E+00</span></div><div><span style="white-space:pre-wrap">O 6.0528363549741142E+00 1.8119191459972234E-02 8.6574690753741042E+00</span></div><div><span style="white-space:pre-wrap">H 5.9716731019512350E+00 -5.8971284819011272E-01 9.4742164563646920E+00</span></div><div><span style="white-space:pre-wrap">H 1.1131756959884681E+01 1.2428896792705496E+01 1.3228059336310235E+01</span></div><div><span style="white-space:pre-wrap">O 1.1729026889358613E+01 1.1830413492589251E+01 1.3798139525332278E+01</span></div><div><span style="white-space:pre-wrap">H 1.1186053906477497E+01 1.0969062829222423E+01 1.3702032105990831E+01</span></div><div><span style="white-space:pre-wrap">H 1.2761383865065831E+01 4.8294740887263954E+00 1.1184470331403126E+01</span></div><div><span style="white-space:pre-wrap">O 1.2153479094421833E+01 5.3440520762028951E+00 1.0546841412534327E+01</span></div><div><span style="white-space:pre-wrap">H 1.1565084623198933E+01 5.8329156337859720E+00 1.1220432873687225E+01</span></div><div><span style="white-space:pre-wrap">H 9.9517814852030213E+00 7.4638304994069538E+00 1.4782741628132653E+01</span></div><div><span style="white-space:pre-wrap">O 9.1577228740464616E+00 6.8493781710554789E+00 1.4937670920690380E+01</span></div><div><span style="white-space:pre-wrap">H 9.0098488540868615E+00 6.5866499080419771E+00 1.3968660845240562E+01</span></div><div><span style="white-space:pre-wrap">H 1.1228282480184104E+01 5.8992226772976357E+00 1.3704389902691176E+01</span></div><div><span style="white-space:pre-wrap">O 1.2093495187719654E+01 6.3802223019628785E+00 1.3951361981571450E+01</span></div><div><span style="white-space:pre-wrap">H 1.2372239085197700E+01 6.6620772802136932E+00 1.3017723024421215E+01</span></div><div><span style="white-space:pre-wrap">H 7.6072628736862198E+00 1.4143232286731326E+01 1.3198007373404922E+01</span></div><div><span style="white-space:pre-wrap">O 6.7909145599166552E+00 1.3539129410428993E+01 1.3289103467802672E+01</span></div><div><span style="white-space:pre-wrap">H 6.0242256517376216E+00 1.4199248955115085E+01 1.3143675818563020E+01</span></div><div><span style="white-space:pre-wrap">H 1.0974552774549002E+01 1.4328691391764202E+01 1.1610871437220414E+01</span></div><div><span style="white-space:pre-wrap">O 1.0120877732266999E+01 1.4178629193303021E+01 1.1067569768125395E+01</span></div><div><span style="white-space:pre-wrap">H 9.8979012711547778E+00 1.3230700268632969E+01 1.1376436121111325E+01</span></div><div><span style="white-space:pre-wrap">H 1.6241903360647989E+01 4.9865172359878187E+00 1.0231971314259185E+01</span></div><div><span style="white-space:pre-wrap">O 1.5601157484319918E+01 4.7144572162180083E+00 1.0981288162254614E+01</span></div><div><span style="white-space:pre-wrap">H 1.5918401042772434E+01 3.7702666325906473E+00 1.1162495672695172E+01</span></div><div><span style="white-space:pre-wrap">H 3.1497984221207531E+00 2.9785711746994199E+00 1.3369140798922549E+01</span></div><div><span style="white-space:pre-wrap">O 2.5597899947808003E+00 2.6201507394043699E+00 1.4114326879796700E+01</span></div><div><span style="white-space:pre-wrap">H 1.9591668151345514E+00 2.0069514773129442E+00 1.3566893493133509E+01</span></div><div><span style="white-space:pre-wrap">H 3.3381658142616346E+00 1.2561682893208269E+01 8.9744302339597866E+00</span></div><div><span style="white-space:pre-wrap">O 2.5867480285267566E+00 1.3234942081373097E+01 8.8855798515214364E+00</span></div><div><span style="white-space:pre-wrap">H 2.4291760476797108E+00 1.3383600798689180E+01 9.8888311657454526E+00</span></div><div><span style="white-space:pre-wrap">H 8.7244532737551488E+00 2.6247514193685380E+00 1.2375307541906540E+01</span></div><div><span style="white-space:pre-wrap">O 8.3967846862665318E+00 3.1405532952217485E+00 1.3189556775129978E+01</span></div><div><span style="white-space:pre-wrap">H 7.4173857259789031E+00 2.8331477811564332E+00 1.3177922687090703E+01</span></div><div><span style="white-space:pre-wrap">H 2.8413343792781203E+00 1.0638659648124884E+01 9.1269333542084041E+00</span></div><div><span style="white-space:pre-wrap">O 2.0853288386307880E+00 1.0282665985612816E+01 8.5527463520192235E+00</span></div><div><span style="white-space:pre-wrap">H 1.5056237883632368E+00 9.8621182351008105E+00 9.2823034827796480E+00</span></div><div><span style="white-space:pre-wrap">H 1.3690711880432213E+01 1.6956897799349926E+00 1.2091698223249576E+01</span></div><div><span style="white-space:pre-wrap">O 1.3408981132934059E+01 1.3935858082193009E+00 1.3016420305894105E+01</span></div><div><span style="white-space:pre-wrap">H 1.2503774896457816E+01 1.0067988337693974E+00 1.2772510561294130E+01</span></div><div><span style="white-space:pre-wrap">H 3.8393051548467643E+00 1.3094182441162630E+01 1.1787425063064159E+01</span></div><div><span style="white-space:pre-wrap">O 3.6906490630105115E+00 1.4089500652020464E+01 1.1598654300892493E+01</span></div><div><span style="white-space:pre-wrap">H 4.6669002353149054E+00 1.4347447971913478E+01 1.1425672761687856E+01</span></div><div><span style="white-space:pre-wrap">H 2.7200827645415511E+00 6.6085715406658858E+00 1.0791879596454846E+01</span></div><div><span style="white-space:pre-wrap">O 1.9610998250230198E+00 6.0124323456274720E+00 1.1126625256855496E+01</span></div><div><span style="white-space:pre-wrap">H 2.3154521336604712E+00 5.1145514018193241E+00 1.0811110107008757E+01</span></div><div><span style="white-space:pre-wrap">H 1.2963651476106147E+01 7.0994368267349692E+00 1.1392179801968245E+01</span></div><div><span style="white-space:pre-wrap">O 1.3056026077801077E+01 8.0440211152513328E+00 1.1002706619006851E+01</span></div><div><span style="white-space:pre-wrap">H 1.2793456561528080E+01 8.6042427989756209E+00 1.1809166936836387E+01</span></div><div><span style="white-space:pre-wrap">H 8.7422227013061526E+00 1.6307539712582319E+01 9.1996108758595803E+00</span></div><div><span style="white-space:pre-wrap">O 9.5351095950556441E+00 1.6893356254501949E+01 8.9192092005842394E+00</span></div><div><span style="white-space:pre-wrap">H 9.9039356408003094E+00 1.7176138131939496E+01 9.8267431256039366E+00</span></div><div><span style="white-space:pre-wrap">H 1.1575439790860706E+01 4.2977815145845746E+00 1.3120701604320523E+01</span></div><div><span style="white-space:pre-wrap">O 1.1412196509336093E+01 3.3045544354346950E+00 1.3322890432595699E+01</span></div><div><span style="white-space:pre-wrap">H 1.0456044896241609E+01 3.2509660240818290E+00 1.2984282915683531E+01</span></div><div><span style="white-space:pre-wrap">H 5.6922076230432417E+00 1.4549687189353016E+01 9.9491785299095348E+00</span></div><div><span style="white-space:pre-wrap">O 5.9513619554041135E+00 1.3677788558061962E+01 9.4806145746274915E+00</span></div><div><span style="white-space:pre-wrap">H 5.0426730597894540E+00 1.3213427840578255E+01 9.4454972804446040E+00</span></div><div><span style="white-space:pre-wrap">H 1.0200520080436204E+01 3.6794552488853713E+00 1.0418485639517936E+01</span></div><div><span style="white-space:pre-wrap">O 1.0681274868473150E+01 2.7895518767831127E+00 1.0557399502052471E+01</span></div><div><span style="white-space:pre-wrap">H 9.9013851566143760E+00 2.2083499481411151E+00 1.0863152457744642E+01</span></div><div><span style="white-space:pre-wrap">H 1.4524156390317893E+01 3.1769265200677435E+00 1.2860771510300413E+01</span></div><div><span style="white-space:pre-wrap">O 1.4238550228283700E+01 3.9482821334563720E+00 1.3458253439530873E+01</span></div><div><span style="white-space:pre-wrap">H 1.3746454824348763E+01 4.5175798775635920E+00 1.2778114694504893E+01</span></div><div><span style="white-space:pre-wrap">H 2.1260118810873223E+00 9.6284278552708233E+00 1.0560116835181045E+01</span></div><div><span style="white-space:pre-wrap">O 1.7556909596308297E+00 8.7181084925571142E+00 1.0829763860113292E+01</span></div><div><span style="white-space:pre-wrap">H 1.8319240246841064E+00 8.7505265285166729E+00 1.1852324703511302E+01</span></div><div><span style="white-space:pre-wrap">H 1.6364833955513291E+01 1.9727680403444805E+00 1.0035503209535468E+01</span></div><div><span style="white-space:pre-wrap">O 1.5759857684781050E+01 2.0215363551958578E+00 9.2203801813259680E+00</span></div><div><span style="white-space:pre-wrap">H 1.5217488950575413E+01 2.8271399831139554E+00 9.5215763987236723E+00</span></div><div><span style="white-space:pre-wrap">H 1.3228728285642424E+01 1.3226950602314810E+01 8.8214796375094338E+00</span></div><div><span style="white-space:pre-wrap">O 1.4206991129407372E+01 1.3195346635350145E+01 8.5271991065372710E+00</span></div><div><span style="white-space:pre-wrap">H 1.4622247918624671E+01 1.3171518143671749E+01 9.4620840518806801E+00</span></div><div><span style="white-space:pre-wrap">H 1.9064000281673970E+00 1.7986661661929966E+00 1.0464450937799617E+01</span></div><div><span style="white-space:pre-wrap">O 2.4207221158193515E+00 1.2999497051853295E+00 9.7440871214255367E+00</span></div><div><span style="white-space:pre-wrap">H 2.2840714267025657E+00 1.9405388450345276E+00 8.9614395191594163E+00</span></div><div><span style="white-space:pre-wrap">H 1.4729850319373933E+01 7.2240583491853547E+00 1.2870005844722844E+01</span></div><div><span style="white-space:pre-wrap">O 1.5604954451986847E+01 7.4795701476372667E+00 1.3318172451713790E+01</span></div><div><span style="white-space:pre-wrap">H 1.5343708112590601E+01 8.4139794024764782E+00 1.3633059798645865E+01</span></div><div><span style="white-space:pre-wrap">H 3.0920873359504459E+00 1.2216982565563875E+01 1.2820969709667363E+01</span></div><div><span style="white-space:pre-wrap">O 3.6508955731458990E+00 1.1798813960470126E+01 1.3560670360243666E+01</span></div><div><span style="white-space:pre-wrap">H 4.4328028210761312E+00 1.2451443791694867E+01 1.3558077306523410E+01</span></div><div><span style="white-space:pre-wrap">H 5.8931725130694295E+00 2.3542197530565105E+00 1.1383913800400542E+01</span></div><div><span style="white-space:pre-wrap">O 5.3479445977486746E+00 1.5068068914867119E+00 1.1567103222891552E+01</span></div><div><span style="white-space:pre-wrap">H 6.0019877633660270E+00 1.0010872273780460E+00 1.2183498135493732E+01</span></div><div><span style="white-space:pre-wrap">H 4.4677894585142850E+00 3.3070190828460824E+00 1.1389544042333613E+01</span></div><div><span style="white-space:pre-wrap">O 3.6160270912665942E+00 3.5522124395200021E+00 1.0877826337154373E+01</span></div><div><span style="white-space:pre-wrap">H 2.8643527476465591E+00 3.3894505412477893E+00 1.1544488746210758E+01</span></div><div><span style="white-space:pre-wrap">H 1.4868102365970959E+01 1.4263144711350465E+01 1.3520327276740714E+01</span></div><div><span style="white-space:pre-wrap">O 1.4755774084349966E+01 1.3441725463114693E+01 1.4107731655718121E+01</span></div><div><span style="white-space:pre-wrap">H 1.3864904478923654E+01 1.3096079072335552E+01 1.3751929353917012E+01</span></div><div><span style="white-space:pre-wrap">H 4.5921964158251605E+00 9.0052699209715570E+00 1.1783525824484133E+01</span></div><div><span style="white-space:pre-wrap">O 4.5282547207564381E+00 8.5194194938755370E+00 1.0890134509184859E+01</span></div><div><span style="white-space:pre-wrap">H 3.7875674660982344E+00 7.8512211592038970E+00 1.1109266208980843E+01</span></div><div><span style="white-space:pre-wrap">H 1.0036204899885425E+01 7.9489625620511957E+00 1.1653404210502284E+01</span></div><div><span style="white-space:pre-wrap">O 1.0098371940973275E+01 6.9608896661342818E+00 1.1915347093183925E+01</span></div><div><span style="white-space:pre-wrap">H 1.0547152864203712E+01 7.0491078016025801E+00 1.2832372726039928E+01</span></div><div><span style="white-space:pre-wrap">H 1.4239530369935245E+01 9.7966074594622921E+00 1.2370235080981407E+01</span></div><div><span style="white-space:pre-wrap">O 1.3898565895172695E+01 1.0731598334942175E+01 1.2601299656174007E+01</span></div><div><span style="white-space:pre-wrap">H 1.3178864736408979E+01 1.0885312768349719E+01 1.1899052657185853E+01</span></div><div><span style="white-space:pre-wrap">H 1.9753440892415941E-01 1.5364572490542821E+01 1.3343239766412506E+01</span></div><div><span style="white-space:pre-wrap">O -1.6067736416028264E-01 1.6209706476890194E+01 1.2897855141542150E+01</span></div><div><span style="white-space:pre-wrap">H -1.1372498630384504E+00 1.5931239363137855E+01 1.2802984099479998E+01</span></div><div><span style="white-space:pre-wrap">H 2.9810178299678869E+00 5.5677174108156375E+00 1.3847950762717176E+01</span></div><div><span style="white-space:pre-wrap">O 3.5369532301273550E+00 5.5170681356617450E+00 1.4697681945760886E+01</span></div><div><span style="white-space:pre-wrap">H 3.5212591994670568E+00 4.5056806754361105E+00 1.4826105799320082E+01</span></div><div><span style="white-space:pre-wrap">H 2.0268673689733419E+00 8.6525539760585541E+00 1.3066569117116334E+01</span></div><div><span style="white-space:pre-wrap">O 1.5386593247211005E+00 9.0341028913446610E+00 1.3875950907832836E+01</span></div><div><span style="white-space:pre-wrap">H 1.5799516914839689E+00 1.0010773984968671E+01 1.3577354459521475E+01</span></div><div><span style="white-space:pre-wrap">H 5.0925105313403289E+00 3.4877065678820247E+00 1.3603225723228215E+01</span></div><div><span style="white-space:pre-wrap">O 5.4402768212597001E+00 2.7753159199739841E+00 1.4239963379491586E+01</span></div><div><span style="white-space:pre-wrap">H 5.1003329303167195E+00 1.9338758089077919E+00 1.3775373156258581E+01</span></div><div><span style="white-space:pre-wrap">H 7.0392237580876404E+00 1.5349422619646393E+01 1.1814078012789283E+01</span></div><div><span style="white-space:pre-wrap">O 7.5165786177333977E+00 1.5975885041869974E+01 1.1160611281364490E+01</span></div><div><span style="white-space:pre-wrap">H 7.7184211737849315E+00 1.6802002517049647E+01 1.1738063301740633E+01</span></div><div><span style="white-space:pre-wrap">H 6.7199560512257719E+00 1.1103379203558198E+01 1.3583074638850382E+01</span></div><div><span style="white-space:pre-wrap">O 5.9640966550825807E+00 1.0423478675173754E+01 1.3597899721293990E+01</span></div><div><span style="white-space:pre-wrap">H 5.8736301845573777E+00 1.0243254018920622E+01 1.4598627253205638E+01</span></div><div><span style="white-space:pre-wrap">H 1.5615926846566840E+01 1.3783854657359383E+01 1.1806189450194138E+01</span></div><div><span style="white-space:pre-wrap">O 1.5668459965991007E+01 1.2930531661638573E+01 1.1254690702966977E+01</span></div><div><span style="white-space:pre-wrap">H 1.4735406644210322E+01 1.2538212744699701E+01 1.1352902406361935E+01</span></div><div><span style="white-space:pre-wrap">H 7.9120997509787161E+00 1.1975320199371138E+01 9.4300184983318669E+00</span></div><div><span style="white-space:pre-wrap">O 8.2253330303617584E+00 1.1024239630707465E+01 9.2199830207520286E+00</span></div><div><span style="white-space:pre-wrap">H 9.2225129341524177E+00 1.1112574288624606E+01 9.4189702001640949E+00</span></div><div><span style="white-space:pre-wrap">H 6.3088615258422900E+00 2.7665888371468665E+00 8.9104879763493940E+00</span></div><div><span style="white-space:pre-wrap">O 5.5234421366731787E+00 3.4118795921807439E+00 8.9610593199490491E+00</span></div><div><span style="white-space:pre-wrap">H 5.4933299746622302E+00 3.6780253463383081E+00 9.9458945994855714E+00</span></div><div><span style="white-space:pre-wrap">H 4.0125369663215213E+00 5.4067508823041379E+00 9.7385073508415356E+00</span></div><div><span style="white-space:pre-wrap">O 4.0221308878267275E+00 6.0181471290157900E+00 8.9220892476699731E+00</span></div><div><span style="white-space:pre-wrap">H 3.2937867215421539E+00 6.6514861236917033E+00 9.2438099664571443E+00</span></div><div><span style="white-space:pre-wrap">H 9.5157308121240760E+00 1.0412887010492064E+01 1.3766420559991396E+01</span></div><div><span style="white-space:pre-wrap">O 8.8945655430272499E+00 9.6108776625002879E+00 1.3890450301473663E+01</span></div><div><span style="white-space:pre-wrap">H 9.5090719972450799E+00 8.9227009007078166E+00 1.3464835968899083E+01</span></div><div><span style="white-space:pre-wrap">H 9.0596685368937653E+00 1.3480797405054171E+01 1.5091150758091876E+01</span></div><div><span style="white-space:pre-wrap">O 9.8789522191634518E+00 1.3397850226205906E+01 1.5699692621537427E+01</span></div><div><span style="white-space:pre-wrap">H 1.0417678658528025E+01 1.2742786656088144E+01 1.5123242885329629E+01</span></div><div><span style="white-space:pre-wrap">H 1.0121805117117521E+01 8.0167385314120363E+00 9.5472588364735511E+00</span></div><div><span style="white-space:pre-wrap">O 1.0931393632054810E+01 8.5278713542123139E+00 9.1976917869625421E+00</span></div><div><span style="white-space:pre-wrap">H 1.1457129560653859E+01 8.5509342483880992E+00 1.0074880939843327E+01</span></div><div><span style="white-space:pre-wrap">H 4.4530148432660557E+00 1.5937293497748151E+01 1.3559784956077765E+01</span></div><div><span style="white-space:pre-wrap">O 4.8067462210074048E+00 1.5760448989341985E+01 1.4495067818889769E+01</span></div><div><span style="white-space:pre-wrap">H 5.4958579816188946E+00 1.6523357553128619E+01 1.4587358967930788E+01</span></div><div><span style="white-space:pre-wrap">H 1.6243885823087844E+01 8.8717655563448936E+00 1.0523599139069795E+01</span></div><div><span style="white-space:pre-wrap">O 1.5457047796812317E+01 9.1785298306708327E+00 9.9401225490329654E+00</span></div><div><span style="white-space:pre-wrap">H 1.4809337329485567E+01 9.3707415105841410E+00 1.0704732691846674E+01</span></div><div><span style="white-space:pre-wrap">H 7.9661510997408891E-01 4.3773427987910711E+00 9.4629111439899134E+00</span></div><div><span style="white-space:pre-wrap">O 1.6436509957757610E+00 4.0942238673928921E+00 8.9741663337980775E+00</span></div><div><span style="white-space:pre-wrap">H 2.2930348873580817E+00 4.6888775167748946E+00 9.5020252055895291E+00</span></div><div><span style="white-space:pre-wrap">H 1.3183531937623528E+01 9.5131942067713613E+00 9.1271898176361574E+00</span></div><div><span style="white-space:pre-wrap">O 1.3149463748202699E+01 1.0381086405440330E+01 8.5911176442091968E+00</span></div><div><span style="white-space:pre-wrap">H 1.2543513849095907E+01 1.0921920925318432E+01 9.2007095882929164E+00</span></div><div><span style="white-space:pre-wrap">H 1.2162678579194713E+01 1.5794073182145654E+01 9.1789262290251745E+00</span></div><div><span style="white-space:pre-wrap">O 1.1840890394062809E+01 1.4918977062239364E+01 8.7655653900651735E+00</span></div><div><span style="white-space:pre-wrap">H 1.0883635179343804E+01 1.4979074921619604E+01 9.1085324530542522E+00</span></div><div><span style="white-space:pre-wrap">H 7.7594449510107841E+00 1.6387578447975066E+01 1.3503963548594026E+01</span></div><div><span style="white-space:pre-wrap">O 8.3554837399856066E+00 1.6769298581739079E+01 1.4240356243336137E+01</span></div><div><span style="white-space:pre-wrap">H 8.7185246808441033E+00 1.7570056813515325E+01 1.3719973773075733E+01</span></div><div><span style="white-space:pre-wrap">H 9.1946774994007352E-01 1.4257911264440768E+01 1.1110065684189474E+01</span></div><div><span style="white-space:pre-wrap">O 1.1119698356209684E+00 1.5064343941366049E+01 1.0523703147267394E+01</span></div><div><span style="white-space:pre-wrap">H 1.8732718979447678E+00 1.5475425662405266E+01 1.1057291839875262E+01</span></div><div><span style="white-space:pre-wrap">H 1.6620375906985321E+00 1.4031690162169635E+01 1.4036879950722744E+01</span></div><div><span style="white-space:pre-wrap">O 1.1463233046508594E+00 1.3271484731406877E+01 1.4473085128526177E+01</span></div><div><span style="white-space:pre-wrap">H 2.7202676858894437E-01 1.3359815117598238E+01 1.3955279432685499E+01</span></div><div><span style="white-space:pre-wrap">H 9.0900554778134328E+00 1.4774713269925615E+01 8.7740096095609275E+00</span></div><div><span style="white-space:pre-wrap">O 9.0841076204292399E+00 1.3782605843039011E+01 8.5615505590147301E+00</span></div><div><span style="white-space:pre-wrap">H 8.6325013302621780E+00 1.3373141909038631E+01 9.3773088063033860E+00</span></div><div><span style="white-space:pre-wrap">H 9.3352900737754201E+00 4.6649099715469440E+00 9.2160573708371381E+00</span></div><div><span style="white-space:pre-wrap">O 9.8422694472223320E+00 5.1657640191980070E+00 8.4920224096670687E+00</span></div><div><span style="white-space:pre-wrap">H 1.0271301004734129E+01 5.9031534533033989E+00 9.0512372752631940E+00</span></div><div><span style="white-space:pre-wrap">H 1.1168470261784023E+01 1.1539970657550519E+01 8.9293600204422034E+00</span></div><div><span style="white-space:pre-wrap">O 1.1366320330491366E+01 1.2504898179278223E+01 8.6766814039122515E+00</span></div><div><span style="white-space:pre-wrap">H 1.0898612934696848E+01 1.2933615600868501E+01 9.4745790142430231E+00</span></div><div><span style="white-space:pre-wrap">H 1.4196880053359250E+01 9.0881397662253693E+00 1.4583551212793159E+01</span></div><div><span style="white-space:pre-wrap">O 1.3411436663574165E+01 8.5541062138736876E+00 1.4951070012622981E+01</span></div><div><span style="white-space:pre-wrap">H 1.2679159979038538E+01 9.2623465194842733E+00 1.4894816831716074E+01</span></div><div><span style="white-space:pre-wrap">H 1.2668363460340291E+01 1.8427803167493750E+00 1.0527576643438991E+01</span></div><div><span style="white-space:pre-wrap">O 1.3372355027400440E+01 1.2374787112429926E+00 1.0101488761345378E+01</span></div><div><span style="white-space:pre-wrap">H 1.3572107253811110E+01 6.9233124940455282E-01 1.0940490377404425E+01</span></div><div><span style="white-space:pre-wrap">H 5.1444960172647853E+00 1.0707351163561595E+01 9.9239900082341403E+00</span></div><div><span style="white-space:pre-wrap">O 4.8470442566945939E+00 1.1060672054714157E+01 9.0099907249200033E+00</span></div><div><span style="white-space:pre-wrap">H 3.8742448053587335E+00 1.1246155099323110E+01 9.2679826383142139E+00</span></div><div><span style="white-space:pre-wrap">H 1.1359681136803070E+01 1.4483316080393537E+01 1.4040814099325791E+01</span></div><div><span style="white-space:pre-wrap">O 1.2146684346534171E+01 1.5132903875977728E+01 1.3960514790994377E+01</span></div><div><span style="white-space:pre-wrap">H 1.2164656568601139E+01 1.5348594060017769E+01 1.2968857278528429E+01</span></div><div><span style="white-space:pre-wrap">H 1.4279730864098395E+01 5.0093730736608357E+00 9.0823116602575773E+00</span></div><div><span style="white-space:pre-wrap">O 1.3523515043812409E+01 4.4975484448310619E+00 8.6353788462984156E+00</span></div><div><span style="white-space:pre-wrap">H 1.3519506410075280E+01 3.6798005409044512E+00 9.2415158472816259E+00</span></div><div><span style="white-space:pre-wrap">H 1.7398913817627157E+00 4.7947646780744639E+00 1.3499274711809578E+01</span></div><div><span style="white-space:pre-wrap">O 7.4843574393379997E-01 4.5972640875183233E+00 1.3381967710160596E+01</span></div><div><span style="white-space:pre-wrap">H 7.8063506195760146E-01 3.8260047515146933E+00 1.2730406085580629E+01</span></div><div><span style="white-space:pre-wrap">H 4.3601712699507473E+00 5.1000781397860466E+00 1.2258913534913582E+01</span></div><div><span style="white-space:pre-wrap">O 4.7480663716290916E+00 6.0179138390533344E+00 1.2023282216713586E+01</span></div><div><span style="white-space:pre-wrap">H 4.1303559809927455E+00 6.6166953778476527E+00 1.2576498268654630E+01</span></div><div><span style="white-space:pre-wrap">H 5.5491865924931325E+00 5.0857518437164799E+00 1.4830996793528554E+01</span></div><div><span style="white-space:pre-wrap">O 6.4722436575147402E+00 5.3874865761271824E+00 1.4509649200785335E+01</span></div><div><span style="white-space:pre-wrap">H 6.4133333699033912E+00 5.0851010776979173E+00 1.3543315371372451E+01</span></div><div><span style="white-space:pre-wrap">H 1.8373234805894856E+00 1.0759900055173981E+01 1.2020441837222492E+01</span></div><div><span style="white-space:pre-wrap">O 1.4672223230327985E+00 1.1509785838563884E+01 1.1437029796595452E+01</span></div><div><span style="white-space:pre-wrap">H 1.9571773542858768E+00 1.1364147150466755E+01 1.0557143639945940E+01</span></div><div><span style="white-space:pre-wrap">H 1.3548159349007327E+00 6.5146018976766848E+00 8.9895027623555759E+00</span></div><div><span style="white-space:pre-wrap">O 3.7403870674632939E-01 6.6823363893228098E+00 8.7743942729299942E+00</span></div><div><span style="white-space:pre-wrap">H -3.5946164548139974E-02 5.8034469424041015E+00 9.0819048112506042E+00</span></div><div><span style="white-space:pre-wrap">H 7.1107871694885096E+00 2.9957850379400530E+00 1.0395663198744657E+01</span></div><div><span style="white-space:pre-wrap">O 7.8077085593728670E+00 2.3093730464430262E+00 1.0101639784280273E+01</span></div><div><span style="white-space:pre-wrap">H 7.9043192449986526E+00 1.7695235559647979E+00 1.0966605596579099E+01</span></div><div><span style="white-space:pre-wrap"> &END COORD</span></div><div><span style="white-space:pre-wrap"> &END SUBSYS</span></div><div><span style="white-space:pre-wrap">&END FORCE_EVAL</span></div><div><span style="white-space:pre-wrap">&MOTION</span></div><div><span style="white-space:pre-wrap"> &CONSTRAINT</span></div><div><span style="white-space:pre-wrap"> &FIXED_ATOMS</span></div><div><span style="white-space:pre-wrap"> COMPONENTS_TO_FIX XYZ</span></div><div><span style="white-space:pre-wrap"> LIST 1..128</span></div><div><span style="white-space:pre-wrap"> &END FIXED_ATOMS</span></div><div><span style="white-space:pre-wrap"> &END CONSTRAINT</span></div><div><span style="white-space:pre-wrap"> &MD</span></div><div><span style="white-space:pre-wrap"> ENSEMBLE NVE</span></div><div><span style="white-space:pre-wrap"> STEPS 10000</span></div><div><span style="white-space:pre-wrap"> TIMESTEP 0.1</span></div><div><span style="white-space:pre-wrap"> TEMPERATURE 300.0</span></div><div><span style="white-space:pre-wrap"> TEMP_TOL 50.0</span></div><div><span style="white-space:pre-wrap"> &END MD</span></div><div><span style="white-space:pre-wrap">&END MOTION </span></div><div><span style="white-space:pre-wrap">&GLOBAL</span></div><div><span style="white-space:pre-wrap"> PROJECT testAg_surf</span></div><div><span style="white-space:pre-wrap"> RUN_TYPE MD </span></div><div><span style="white-space:pre-wrap"> PRINT_LEVEL LOW</span></div><div><span style="white-space:pre-wrap">&END GLOBAL</span></div><div><span style="white-space:pre-wrap"><br></span></div><div><span style="white-space:pre-wrap"><br></span></div><div><span style="white-space:pre-wrap"><br></span></div><div><span style="white-space:pre-wrap"><br></span></div><div><br><span style="white-space:pre-wrap">Thank you very much for your help.</span> <span style="white-space:pre-wrap"><br></span></div>
</span></span></div></blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b544e0d6-37fe-4243-9bb3-ac705e3a39c8n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b544e0d6-37fe-4243-9bb3-ac705e3a39c8n%40googlegroups.com</a>.<br />