<html><head><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 developers, dear users,</div><div class=""><br class=""></div><div class="">by applying <b class="">v.5.4.0</b> and <b class="">v.6.1</b> of the parallel PW program to the same</div><div class="">input file I got different results.</div><div class=""><br class=""></div><div class="">The spin-polarized</div><div class=""> <b class="">nspin=2</b>, </div><div class="">antiferromagnetic</div><div class=""> starting_magnetization(1)=2.0</div><div class=""> starting_magnetization(2)=-2.0</div><div class=""> tot_magnetization=0, </div><div class="">calculations, using exchange-correlation</div><div class=""> input_dft = '<b class="">VDW-DF2'</b>, </div><div class="">were done for the system with 42 atoms (1,1'-diiodoferrocene).</div><div class=""><br class=""></div><div class="">The calculation type was "relax" with nstep=1, i.e. self-consistent</div><div class="">calculations followed by a single step of relaxation.</div><div class=""><br class=""></div><div class=""><b class="">VDW-DF2, NSPIN=2</b></div><div class=""><b class=""><br class=""></b></div><div class=""><b class=""> | Total energy | Total force | Abs.magnetisation</b></div><div class=""><b class="">-----------------------------------------------------------------------</b></div><div class=""><b class="">ver.5.4 | -1018.91264 | 0.037663 | 7.99</b></div><div class=""><b class="">-----------------------------------------------------------------------</b></div><div class=""><b class="">ver.6.1 | -1018.88824 | 0.105811 | 5.81</b></div><div class=""><br class=""></div><div class="">At the same time, results of the non-magnetic calculations,</div><div class=""> <b class="">nspin=1,</b></div><div class="">with </div><div class=""> input_dft = '<b class="">VDW-DF2</b>', </div><div class="">done by the both versions agree well</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><b class="">VDW-DF2, NSPIN=1</b></div><div class=""><b class=""><br class=""></b></div><div class=""><b class=""> | Total energy | Total force</b></div><div class=""><b class="">-------------------------------------------------</b></div><div class=""><b class="">ver.5.4 | -1018.876351 | 0.130138 </b></div><div class=""><b class="">------------------------------------------------</b></div><div class=""><b class="">ver.6.1 | -1018.876354 | 0.130250</b></div><div class=""><br class=""></div><div class="">The Input/Output files are in attachment.</div><div class=""><br class=""></div><div class="">Thanks</div><div class="">Bogdan. </div></body></html>