<div dir="ltr"><div>Dear CP2K users,</div><div><br></div><div>I am trying to calculate the dipole moment and polarizability for <b>each OH bond</b> in a bulk water system (32 water in a cubic box with PBC). The input file (H2O32_md.inp; pos.inc) for DFT MD simulation is attached here. </div><div><br></div><div>Here is my method to calculate the dipole moment for each OH bond.</div>I can use the Wannier centers to calculate the dipole moment for each water molecule (using $ \mu = \sum_i Z_i R_i -2 r^w_n$), and therefore the dipole moment of each OH bond in each water molecule. This method works, but it is not very direct from CP2K code.<div><br></div><div>But for the polarizibility, even though I can obtain the polarizaibility (see PS) of the whole system, I still do not know the method to extract the polarizability for neither each water molecule or OH bonds in them.</div><div><br></div><div>My question is: With <b>CP2K</b>, is it possbile to directly calculate <b>the dipole moment vector and polarizibility tensor</b> for <b>a OH bond</b> in a water molecule for the bulk water system?<br></div><div><div><div><br></div><div>With best regards,</div><div>jia</div><div><br></div><div><br></div><div><br></div><div>PS: the first 3 lines of the result for the polarizibility for the whole system:</div><div><br></div><div><div>jia@xil /home/jia/H2O32_md [16]$ head H2O32_md-1.polar</div><div>#  Step  Time [fs]      xx [a.u.]      xy [a.u.]      xz [a.u.]      yx [a.u.]      yy [a.u.]      yz [a.u.]      zx [a.u.]      zy [a.u.]      zz [a.u.]</div><div>    0    0.000    268.31915474     1.84753325     -7.77104321     1.80422537    273.71170715     2.58088055     -7.78446655     2.56412737    271.68321643</div><div>    1    0.500    268.28862178     1.67253194     -7.78792499     1.63612816    274.88797255     3.09590223     -7.80366438     3.08627690    273.27103200</div></div><div>    2    1.000    269.95417495     1.47505442     -7.87087433     1.44141475    277.68566066     3.65694561     -7.89349554     3.63530079    276.41211218<br></div><div><br></div><div><br></div></div></div></div>