<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_1445411373824_19618"><span></span></div><div class="qtdSeparateBR"><br><br></div> <div class="yahoo_quoted" id="yui_3_16_0_1_1445411373824_19663" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_1_1445411373824_19662"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_1_1445411373824_19661"> <div dir="ltr"> <font size="2" face="Arial"> On Wednesday, October 21, 2015 2:27 AM, Jaret Qi <jaretqi@yahoo.com> wrote:<br> </font> </div> <br><br> <div class="y_msg_container" id="yui_3_16_0_1_1445411373824_19660"><div id="yiv1058248955"><div class="yiv1058248955yqt1697266770" id="yiv1058248955yqtfd76659"><div id="yui_3_16_0_1_1445411373824_19659"><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;" id="yui_3_16_0_1_1445411373824_19658"><div class="yiv1058248955" id="yiv1058248955yui_3_16_0_1_1445411373824_9966" style="outline:none 0px;display:table;width:783px;padding-top:12px;padding-left:0px;font-family:'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;font-size:13px;"><div class="yiv1058248955" id="yiv1058248955yui_3_16_0_1_1445411373824_9965" style="display:table-cell;width:auto;word-wrap:break-word;"><div class="yiv1058248955" id="yiv1058248955"><div class="yiv1058248955" id="yiv1058248955yui_3_16_0_1_1445411373824_9964"><div class="yiv1058248955" id="yiv1058248955yui_3_16_0_1_1445411373824_9963" style="font-size:16px;"><div class="yiv1058248955" id="yiv1058248955yui_3_16_0_1_1445294511517_2976"><font id="yiv1058248955yui_3_16_0_1_1445411373824_10795" face="Courier New, courier, monaco, monospace, sans-serif">Hello Quantum Espresso users,</font></div><div class="yiv1058248955" dir="ltr" id="yiv1058248955yui_3_16_0_1_1445294511517_2976"><font id="yiv1058248955yui_3_16_0_1_1445411373824_10805" face="Courier New, courier, monaco, monospace, sans-serif">I've got a question about visualizing a structure using xcrysden. From xcrysden I choose Display >>unit of repetition...>> unit cell</font></div><div class="yiv1058248955" dir="ltr" id="yiv1058248955yui_3_16_0_1_1445294511517_2976"><font id="yiv1058248955yui_3_16_0_1_1445411373824_10742" face="Courier New, courier, monaco, monospace, sans-serif">but the system after relaxing looks different than before relaxing I mean why i do not have that box of more atoms like the unrelaxed case. I think it has something to do with <span class="yiv1058248955" id="yiv1058248955yui_3_16_0_1_1445411373824_10610" style="color:rgb(35, 2, 20);font-size:12px;background-color:rgb(249, 249, 249);">pwo2xsf.sh but I was unable to fix it. Any help!</span></font></div><div class="yiv1058248955" dir="ltr" id="yiv1058248955yui_3_16_0_1_1445294511517_2976" style="font-family:HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span class="yiv1058248955" style="color:rgb(35, 2, 20);font-family:'Andale Mono';font-size:12px;background-color:rgb(249, 249, 249);"><br clear="none"></span></div><div class="yiv1058248955" dir="ltr" id="yiv1058248955yui_3_16_0_1_1445294511517_2976" style="font-family:HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;">see the output:</div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3433" size="1">CELL_PARAMETERS (alat= 7.54000669)</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3518" size="1"> 0.953662380 -0.000005424 -0.000006417</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3519" size="1"> -0.000005424 0.953662380 -0.000006417</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3520" size="1"> -0.000238403 -0.000238403 7.727416086</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445411373824_10302" size="1"><br clear="none" class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3188"></font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_5117" size="1">ATOMIC_POSITIONS (alat)</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3521" size="1">Sr -0.005646489 -0.005646489 0.069355005</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3557" size="1">Mn 0.470524261 0.470524261 0.545351787</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3522" size="1">O 0.469875295 0.469875295 0.106527207</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_5118" size="1">O 0.469276137 -0.006115943 0.579886446</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3558" size="1">O -0.006115943 0.469276137 0.579886446</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3523" size="1">La -0.006020954 -0.006020954 0.983576395</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_5125" size="1">Mn 0.470606503 0.470606503 1.451518879</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3524" size="1">O 0.469833297 0.469833297 1.007031213</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3559" size="1">O 0.468785126 -0.006151567 1.459953551</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3560" size="1">O -0.006151567 0.468785126 1.459953551</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3525" size="1">La -0.005664128 -0.005664128 1.910254812</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3436" size="1">Mn 0.470870044 0.470870044 2.363764721</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3437" size="1">O 0.469762086 0.469762086 1.905958987</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3438" size="1">O 0.469278433 -0.005779213 2.343118467</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3526" size="1">O -0.005779213 0.469278433 2.343118467</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3527" size="1">Pb -0.004477671 -0.004477671 2.811898286</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445411373824_10340" size="1">Ti 0.472554387 0.472554387 3.298290034</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3517" size="1">O 0.469986933 0.469986933 2.833761658</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3516" size="1">O 0.469255910 -0.005376434 3.331130052</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3515" size="1">O -0.005376434 0.469255910 3.331130052</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3514" size="1">Pb -0.002711366 -0.002711366 3.780161136</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3508" size="1">Ti 0.474137266 0.474137266 4.279556420</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445411373824_10353" size="1">O 0.469562953 0.469562953 3.814834229</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445411373824_10223" size="1">O 0.469049831 -0.005097069 4.316833366</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445411373824_10358" size="1">O -0.005097069 0.469049831 4.316833366</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_5090" size="1">Pb -0.000381816 -0.000381816 4.756263571</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_5021" size="1">O 0.468732763 0.468732763 4.789717434</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_5091" size="1">O 0.468158105 -0.003474339 5.405367483</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3507" size="1">O -0.003474339 0.468158105 5.405367483</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_5092" size="1">Pb -0.001122911 -0.001122911 5.856973458</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_5093" size="1">Ti 0.474601976 0.474601976 6.335381105</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3498" size="1">O 0.470466216 0.470466216 5.879870326</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3499" size="1">O 0.468980261 -0.004869399 6.379484986</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3500" size="1">O -0.004869399 0.468980261 6.379484986</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3491" size="1">Pb -0.002505822 -0.002505822 6.828333326</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3492" size="1">Ti 0.472482822 0.472482822 7.319689634</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3493" size="1">O 0.469462798 0.469462798 6.861560592</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3494" size="1">O 0.469248957 -0.005798635 7.365922356</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3495" size="1">O -0.005798635 0.469248957 7.365922356</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3496" size="1">Zr 0.474419235 0.474419235 5.300107187</font></div><div class="" dir="ltr" id="yiv1313191499yui_3_16_0_1_1445294511517_2976" style="font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><font class="" id="yiv1313191499yui_3_16_0_1_1445294511517_3435" size="1">End final coordinates</font></div></div></div></div></div></div><div class="yiv1058248955qtdSeparateBR" id="yui_3_16_0_1_1445411373824_19664"><br clear="none"><br clear="none"></div><div class="yiv1058248955yahoo_quoted" id="yiv1058248955yui_3_16_0_1_1445411373824_14042" style="display:block;"><div id="yiv1058248955yui_3_16_0_1_1445411373824_14041" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div id="yiv1058248955yui_3_16_0_1_1445411373824_14040" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div class="yiv1058248955y_msg_container" id="yiv1058248955yui_3_16_0_1_1445411373824_14039"><div id="yiv1058248955"><div id="yiv1058248955yui_3_16_0_1_1445411373824_14038"><div id="yiv1058248955yui_3_16_0_1_1445411373824_14037" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div class="yiv1058248955yqt4198192041" id="yiv1058248955yqtfd57429"><div 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id="yiv1058248955yui_3_16_0_1_1445294511517_2976">ASU</div><div class="yiv1058248955" dir="ltr" id="yiv1058248955yui_3_16_0_1_1445294511517_2976"><br clear="none"></div></div></div></div><br clear="none"><br clear="none"></div> </div> </div> </div></div></div></div></div><br clear="none"><br clear="none"></div> </div> </div> </div> </div></div></div></div><br><br></div> </div> </div> </div> </div></body></html>