<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1454901320234_4095">Hi QE users,</div><div id="yui_3_16_0_1_1454901320234_4093">When I introduce the dipole correction for the case of saw-like potential. I have noticed the total magnetizations is no longer equal or close to the absolute one, is this wrong or what?</div><div id="yui_3_16_0_1_1454901320234_4093"><br></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5404" class=""> total magnetization = -2.31 Bohr mag/cell</div><div id="yui_3_16_0_1_1454901320234_4093">
</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1454901320234_5406" class=""> absolute magnetization = 11.23 Bohr mag/cell</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1454901320234_5406" class=""><br></div><div id="yui_3_16_0_1_1454901320234_4093">input :</div><div id="yui_3_16_0_1_1454901320234_4093">-------------------------------------</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5018" class=""> &control</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5020" class=""> calculation = 'relax'</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5022" class=""> restart_mode = 'from_scratch'</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5024" class=""> pseudo_dir = './'</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5026" class=""> outdir = './'</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5028" class=""> nstep = 100 ,<br></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5032" class=""> tefield = .true.<br></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5036" class=""> dipfield = .true.</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5038" class=""> prefix ='pwscf'</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5040" class=""> /</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5042" class=""> &system</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5044" class=""> ibrav=0</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5046" class=""> celldm(1)=7.540006694</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5048" class=""> nat=40</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5050" class=""> ntyp=7</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5052" class=""> ecutwfc = 30 ,</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5054" class=""> ecutrho=300</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5056" class=""> occupations='smearing'</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5058" class=""> degauss=0.02</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5060" class=""> nspin=2</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5062" class=""> starting_magnetization(2) = 1</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5064" class=""> lda_plus_u = .true.</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5066" class=""> Hubbard_U(2)= 2</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5068" class=""> Hubbard_J0(2)=0.7</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5070" class=""> edir = 3</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5072" class=""> eamp = 0.00</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5074" class=""> emaxpos = 0.7</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5076" class=""> eopreg = 0.1</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5078" class=""> smearing='cold'</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250); min-height: 14px;" id="yui_3_16_0_1_1454901320234_5080" class=""><br id="yui_3_16_0_1_1454901320234_5082" class=""></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5084" class=""> /</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5086" class=""> &electrons</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5088" class=""> !conv_thr = 1e-8,</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5090" class=""> mixing_beta=0.1,</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5092" class=""> electron_maxstep=1000</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" id="yui_3_16_0_1_1454901320234_5094" class=""> !startingpot='file'</div><div id="yui_3_16_0_1_1454901320234_4093">
</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1454901320234_5096" class=""> mixing_mode='local-TF'</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1454901320234_5096" class=""><br></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1454901320234_5096" class="">............</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1454901320234_5096" class=""><br></div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1454901320234_5096" class="">Jaret</div><div style="margin-top: 0px; margin-bottom: 0px; font-size: 12px; line-height: normal; font-family: 'Andale Mono'; color: rgb(11, 11, 11); background-color: rgb(250, 250, 250);" dir="ltr" id="yui_3_16_0_1_1454901320234_5096" class="">ASU</div></div></body></html>