<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_1450335112773_6344" class=""><div class="" tabindex="0" id="yui_3_16_0_1_1450335112773_4905" style="outline: none 0px; display: table; width: 783px; box-sizing: border-box; padding-top: 12px; padding-left: 0px; font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;"><div class="" id="yui_3_16_0_1_1450335112773_4908" style="display: table-cell; width: auto; word-wrap: break-word; word-break: break-word;"><div id="yiv9896898453" class=""><div id="yui_3_16_0_1_1450335112773_4907" class=""><div id="yui_3_16_0_1_1450335112773_4906" style="font-size: 16px;" class=""><div id="yiv9896898453yui_3_16_0_1_1450305821601_5693" class="" dir="ltr" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font id="yiv9896898453yui_3_16_0_1_1450305821601_6023" face="garamond, new york, times, serif" class="">Hello QE users,</font></div><div dir="ltr" id="yiv9896898453yui_3_16_0_1_1450305821601_5684" class="" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv9896898453yui_3_16_0_1_1450305821601_5973" face="garamond, new york, times, serif">I have an interface between semiconductor and semi-metallic. The system along z-direction is <b class="" id="yiv9896898453yui_3_16_0_1_1450305821601_6271">30 A </b></font><font id="yiv9896898453yui_3_16_0_1_1450305821601_5973" face="garamond, new york, times, serif" class=""><span class="" id="yiv9896898453yui_3_16_0_1_1450305821601_6276">in length</span><b id="yiv9896898453yui_3_16_0_1_1450305821601_6271" class=""></b>, I need to apply a saw-like electric field along that direction. So the </font><span style="font-family: garamond, 'new york', times, serif;" id="yui_3_16_0_1_1450335112773_5671" class="">z-direction enlarged by</span><span style="font-family: garamond, 'new york', times, serif;" id="yui_3_16_0_1_1450335112773_5675" class=""> extra </span><b id="yui_3_16_0_1_1450335112773_5544" class="" style="font-family: garamond, 'new york', times, serif;">15 A</b><span style="font-family: garamond, 'new york', times, serif;" id="yui_3_16_0_1_1450335112773_5678" class=""> as </span><span style="font-family: garamond, 'new york', times, serif;" id="yui_3_16_0_1_1450335112773_5680" class="">vacuum and I added </span><b id="yiv9896898453yui_3_16_0_1_1450305821601_6245" class="" style="font-family: garamond, 'new york', times, serif;">2Dxy</b><span id="yui_3_16_0_1_1450335112773_5692" class="" style="font-family: garamond, 'new york', times, serif;"> </span><span id="yui_3_16_0_1_1450335112773_5694" class="" style="font-family: garamond, 'new york', times, serif;">to fix the whole system along the z-direction</span><span style="font-family: garamond, 'new york', times, serif;" id="yui_3_16_0_1_1450335112773_5972" class="">. </span></div><div dir="ltr" id="yiv9896898453yui_3_16_0_1_1450305821601_5684" class="" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span style="font-family: garamond, 'new york', times, serif;" id="yui_3_16_0_1_1450335112773_6216">I noticed atoms are moving apart along the z-direction which will end up with wrong bond length, I think something wrong is going there. </span><br></div><div dir="ltr" id="yiv9896898453yui_3_16_0_1_1450305821601_5684" class="" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span style="font-family: garamond, 'new york', times, serif;" class="" id="yui_3_16_0_1_1450335112773_6029">What do you suggest? </span><span style="font-family: garamond, 'new york', times, serif;" id="yui_3_16_0_1_1450335112773_5696" class=""> </span></div><div dir="ltr" id="yiv9896898453yui_3_16_0_1_1450305821601_5684" class="" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span style="font-family: garamond, 'new york', times, serif;" class=""><br></span></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class=""><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6651">see my input:</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"></div></div></div></div></div></div></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class=""><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6602">&control</font></div><div class="" tabindex="0" style="outline: none 0px; display: table; width: 783px; box-sizing: border-box; padding-top: 12px; padding-left: 0px; font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1450335112773_6499"><div class="" style="display: table-cell; width: auto; word-wrap: break-word; word-break: break-word;" id="yui_3_16_0_1_1450335112773_6498"><div class="" id="yui_3_16_0_1_1450335112773_6497"><div class="" id="yui_3_16_0_1_1450335112773_6496"><div class="" id="yui_3_16_0_1_1450335112773_6495"><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class=""><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6606"> calculation = 'vc-relax'</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6605"> restart_mode = 'restart'</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6604"> pseudo_dir = './'</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6633"> outdir = './'</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6603"> prefix = 'interface'</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><span style="font-family: garamond, 'new york', times, serif;" id="yui_3_16_0_1_1450335112773_6701"> nstep = 100 ,</span><br></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6634"> </font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> /</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> &system</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> ibrav=0</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6671"> celldm(1)=7.540006694</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> nat=40</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> ntyp=7</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> ecutwfc = 30 ,</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> ecutrho=300</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> occupations='smearing'</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> degauss=0.02</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> nspin=2</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> starting_magnetization(3) = 1 </font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> lda_plus_u = .true.</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> Hubbard_U(3)= 2</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> Hubbard_J0(3)=0.7</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"><br id="yui_3_16_0_1_1450335112773_6392" class=""></font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> /</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> &electrons</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><span style="font-family: garamond, 'new york', times, serif;" id="yui_3_16_0_1_1450335112773_6745"> mixing_beta=0.3,</span><br></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6717"> electron_maxstep=500</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">/</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">&IONS</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"><br id="yui_3_16_0_1_1450335112773_6402" class=""></font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">/</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">&CELL</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">cell_dofree=2Dxy</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"><br id="yui_3_16_0_1_1450335112773_6408" class=""></font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">/</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"><br id="yui_3_16_0_1_1450335112773_6412" class=""></font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"><br id="yui_3_16_0_1_1450335112773_6415" class=""></font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">ATOMIC_SPECIES</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> Sr 87.62 Sr.pbe-nsp-van.UPF</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> La 138.90547 La.pbe-nsp-van.UPF</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> Mn 54.938050 Mn.pbe-sp-van.UPF</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> O 15.999400 O.pbe-n-rrkjus_psl.0.1.UPF</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"> Ti 47.867 Ti.pbe-sp-van_ak.UPF</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_7046"> Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6784"> Zr 91.224 Zr.pbe-nsp-van.UPF</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">ATOMIC_POSITIONS (alat)</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">Sr -0.004286582 -0.004286582 0.035485489</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">Mn 0.469832598 0.469832598 0.500200985</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_7216">O 0.468718134 0.468718134 0.057137164</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">O 0.470466092 -0.002158378 0.540978401</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif">O -0.002158378 0.470466092 0.540978401</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6787">La -0.002379194 -0.002379194 0.954657048</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6786">Mn 0.470294487 0.470294487 1.429859548</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_7045">O 0.470511082 0.470511082 0.968221597</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6775">O 0.470759352 -0.001863403 1.435355937</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6776">O -0.001863403 0.470759352 1.435355937</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6777">La -0.002468250 -0.002468250 1.896245497</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6778">Mn 0.469593986 0.469593986 2.358835338</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6779">O 0.469937641 0.469937641 1.891788856</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6747">O 0.470392988 -0.002367132 2.328749493</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6780">O -0.002367132 0.470392988 2.328749493</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6781">Pb -0.005746777 -0.005746777 2.810974333</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_7044">........... </font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"><br id="yui_3_16_0_1_1450335112773_6470" class=""></font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"><br id="yui_3_16_0_1_1450335112773_6473" class=""></font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6753">K_POINTS {automatic}</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6806"> 6 6 1 0 0 0</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif"><br id="yui_3_16_0_1_1450335112773_6478" class=""></font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6807">CELL_PARAMETERS alat</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6808"> 0.944618208 -0.000071177 -0.000242520</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6810"> -0.000071177 0.944618208 -0.000242520</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><font face="garamond, new york, times, serif" id="yui_3_16_0_1_1450335112773_6876"> -0.002160529 -0.002160529 11.613149660</font></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px;"><br id="yui_3_16_0_1_1450335112773_6485" class=""></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><br id="yui_3_16_0_1_1450335112773_6488" class=""></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" style="font-size: 16px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><br id="yui_3_16_0_1_1450335112773_6491" class=""></div><div id="yiv9896898453yui_3_16_0_1_1450305821601_5656" class="" dir="ltr"><font size="3" id="yui_3_16_0_1_1450335112773_7034"><font face="verdana, helvetica, sans-serif" id="yui_3_16_0_1_1450335112773_6982">Best</font><span style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;" id="yui_3_16_0_1_1450335112773_6991">!</span></font></div></div><div id="yui_3_16_0_1_1450335112773_4911" class=""><span id="yui_3_16_0_1_1450335112773_4917" class=""><font id="yui_3_16_0_1_1450335112773_6848" face="verdana, helvetica, sans-serif" size="3">Jaret</font></span></div><div id="yui_3_16_0_1_1450335112773_4909" dir="ltr" class=""><span id="yui_3_16_0_1_1450335112773_4926" class=""><font id="yui_3_16_0_1_1450335112773_6850" face="verdana, helvetica, sans-serif" size="3">ASU</font></span></div></div></div></div></div></div></div></body></html>