<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">Dear wien2k Users,</div><div class=""><br class=""></div><div class="">I just discovered a bug in BerryPI that could affect calculations of the ionic charge and ionic polarization. The symptoms are appearance of a wrong valence charge in the table of ionic polarization.</div><div class=""><br class=""></div><div class=""><font face="Courier" class="">CALCULATION OF IONIC POLARIZATION<br class="">=======================================================================================<br class="">Elem.| Fractional coord. | spin |valence| dir(1) | dir(2) | dir(3)<br class="">---------------------------------------------------------------------------------------<br class=""> +------------ Ionic phase (rad) ------------+<br class=""> C (0.0000, 0.0000, 0.0000) sp(1) 4.00 [ 0.000000e+00, 0.000000e+00, 0.000000e+00]<br class=""> H (0.0000, 0.0000, 0.7000) sp(1) <font color="#ff2600" class="">5.00</font> [ 0.000000e+00, 0.000000e+00, 4.398230e+00]<br class=""> N (0.0000, 0.0000, 0.5000) sp(1) 5.00 [ 0.000000e+00, 0.000000e+00, 1.570796e+01]<br class=""> H (0.5000, 0.0000, 0.3000) sp(1) <font color="#ff2600" class="">5.00</font> [ 3.141593e+00, 0.000000e+00, 1.884956e+00]<br class="">---------------------------------------------------------------------------------------<br class="">Total ionic phase (rad) sp(1) [ 3.141593e+00, 0.000000e+00, 2.199115e+01]<br class="">Total ionic phase wrap. (rad) sp(1) [-3.141593e+00, 0.000000e+00, -3.141593e+00]<br class="">Ionic polarization (C/m2) sp(1) [-5.721475e-01, 0.000000e+00, -4.671565e-01]<br class="">=======================================================================================</font></div><div class=""><br class=""></div><div class="">It happens in rare cases with some specific order of elements in the structure file. Like in this case, H appears twice in nonconsecutive order. </div><div class=""><br class=""></div><div class="">The bug is fixed. Please update your BerryPI installation using the most recent version on GitHub:</div><div class=""><br class=""></div><div class=""><font face="Courier" class="">cd $WIENROOT/SRC_BerryPI # or another directory where you have BerryPI installed</font></div><div class=""><font face="Courier" class="">ls -l BerryPI # you should see BerryPI directory<br class="">mv BerryPI/config.py . # preserve your settings<br class="">rm -r BerryPI<br class="">git clone <a href="git://github.com/spichardo/BerryPI.git" class="">git://github.com/spichardo/BerryPI.git</a> # get an updated version of BerryPI<br class="">mv config.py BerryPI/</font></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Thank you and sorry for the inconvenience</div><div class="">Oleg</div>
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