<div dir="ltr">SE charges in output file are INCORRECT. <div><br></div><div>Bharat</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 21, 2015 at 8:16 PM, 姚懿 <span dir="ltr"><<a href="mailto:yao...@gmail.com" target="_blank">yao...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>I am using cp2k/2.6.0</div><div><br></div><div>It seems the net charge calculated by SE method will depend on the number of cores used for the calculation.</div><div><br></div><div>Here is the outputs and input of the calculation, it seems only 1 core give the correct net charge value.</div><div><br></div><div>1 core</div><div>===</div><div><div> POPULATION ANALYSIS</div><div><br></div><div>  # Atom   Element   Kind        Atomic population                    Net charge</div><div>       1      Ox        1                 6.618533                     -0.618533</div><div>       2      Hy        2                 0.690733                      0.309267</div><div>       3      Hy        2                 0.690733                      0.309267</div><div> # Total charge                           8.000000                     -0.000000</div></div><div>===</div><div><br></div><div>2 cores</div><div>===</div><div><div> POPULATION ANALYSIS</div><div><br></div><div>  # Atom   Element   Kind        Atomic population                    Net charge</div><div>       1      Ox        1                 6.618533                      5.381467</div><div>       2      Hy        2                 0.690733                      1.309267</div><div>       3      Hy        2                 0.690733                      1.309267</div><div> # Total charge                           8.000000                      8.000000</div></div><div>===</div><div><br></div><div>3 cores</div><div>===</div><div><div> POPULATION ANALYSIS</div><div><br></div><div>  # Atom   Element   Kind        Atomic population                    Net charge</div><div>       1      Ox        1                 6.618533                     11.381467</div><div>       2      Hy        2                 0.690733                      2.309267</div><div>       3      Hy        2                 0.690733                      2.309267</div><div> # Total charge                           8.000000                     16.000000</div></div><div>===</div><div><br></div><div>input</div><div>===</div><div><div>&FORCE_EVAL</div><div>  METHOD Quickstep</div><div>  &DFT</div><div>    &QS</div><div>      METHOD PM6</div><div>      &SE</div><div>       ANALYTICAL_GRADIENTS F</div><div>      &END</div><div>    &END QS</div><div>    &SCF</div><div>      SCF_GUESS ATOMIC</div><div>    &END SCF</div><div>  &END DFT</div><div>  &SUBSYS</div><div>    &CELL</div><div>      ABC 20.0 20.0 20.0</div><div>      PERIODIC NONE</div><div>    &END CELL</div><div>    &COORD</div><div>          O                   .00000000     .00000000     .00000000</div><div>          H                  1.05000000     .00000000     .00000000</div><div>          H                  -.26289900    1.01655502     .00000000</div><div>    &END COORD</div><div>  &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div>  PROJECT h2o</div><div>  RUN_TYPE GEO_OPT</div><div>&END GLOBAL</div></div><div><br></div><div>====</div><div><br></div><div>Yi</div></div><span class="HOEnZb"><font color="#888888">

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