<div dir="ltr">OK, thanks!!<br><br>在 2016年5月27日星期五 UTC+8下午8:22:23，zhj...@gmail.com写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<div>I want to compute Spontaneous polarization of ferroelectric, but I cannot find any commands to do this in cp2k, so I want to use Born effective charges to compute Spontaneous polarization, but I don't know which commands can be used. It's the <a href="https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/FORCE_EVAL.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-3_0-branch%2FCP2K_INPUT%2FFORCE_EVAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHDeF-hg1tAHuwKsRE-FVJ4N8OsvQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-3_0-branch%2FCP2K_INPUT%2FFORCE_EVAL.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHDeF-hg1tAHuwKsRE-FVJ4N8OsvQ';return true;">FORCE_EVAL</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase">/</span><a href="https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/FORCE_EVAL/PROPERTIES.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-3_0-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FPROPERTIES.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGS_7D5djnOXsVyETJyCXtX19R21w';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-3_0-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FPROPERTIES.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGS_7D5djnOXsVyETJyCXtX19R21w';return true;">PROPERTIES</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase">/</span><a href="https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/FORCE_EVAL/PROPERTIES/FIT_CHARGE.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-3_0-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FPROPERTIES%2FFIT_CHARGE.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGtzeUuU5DhBncCtP6lUO3qlr9Kjg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-3_0-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FPROPERTIES%2FFIT_CHARGE.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGtzeUuU5DhBncCtP6lUO3qlr9Kjg';return true;">FIT_<wbr>CHARGE</a> ??</div><div><br></div><div>Any ideas ?</div><div>Thanks,</div><div>Jiangsu Zhen</div></div></blockquote></div>