<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="yiv7734141977"><div class="qtdSeparateBR"><br><br></div><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd35072"></div><div id="yui_3_16_0_1_1453780028614_7635"><div id="yui_3_16_0_1_1453780028614_7634" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div id="yiv7734141977"><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd17989"><div id="yui_3_16_0_1_1453780028614_7910" class="yiv7734141977qtdSeparateBR"><br clear="none"><br clear="none"></div></div><div class="yiv7734141977yqt7577452154" id="yiv7734141977yqtfd07040"><div id="yiv7734141977yui_3_16_0_1_1453780028614_5568"><div id="yiv7734141977yui_3_16_0_1_1453780028614_5567" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd02159"><div id="yiv7734141977"><div id="yiv7734141977yui_3_16_0_1_1453780028614_3585"><div id="yiv7734141977yui_3_16_0_1_1453780028614_3584" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div id="yiv7734141977yui_3_16_0_1_1452768938840_3037"><span></span></div><div class="yiv7734141977qtdSeparateBR" id="yiv7734141977yui_3_16_0_1_1452768938840_3038"><br clear="none"><br clear="none"></div> <div class="yiv7734141977yqt9360055153" id="yiv7734141977yqt19329"></div></div></div></div></div><div id="yiv7734141977yui_3_16_0_1_1453780028614_5566"><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd64214"> </div><div id="yiv7734141977yui_3_16_0_1_1453780028614_5565" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd39541"> </div><div id="yiv7734141977yui_3_16_0_1_1453780028614_5564" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd15168"> <div dir="ltr"><font face="Arial" size="2"> On Thursday, January 14, 2016 3:49 PM, Tariq Sami <tariq.sami72@yahoo.com> wrote:<br clear="none"></font></div> <br clear="none"><br clear="none"> </div><div class="yiv7734141977y_msg_container" id="yiv7734141977yui_3_16_0_1_1453780028614_5574"><div id="yiv7734141977"><div id="yiv7734141977yui_3_16_0_1_1453780028614_5573"><div dir="ltr" id="yiv7734141977yui_3_16_0_1_1453780028614_5572" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><br><pre class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_4547"><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd15014"><i class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_4549">Hello dear QE users,
</i><i class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_4551"> I'm using Quantum espresso-5.2.0 for the calculation of band structure of rutile TiO2. While doing my calculations for single cell using<br clear="none"><br clear="none"><br clear="none">&control<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5118" clear="none"> calculation = 'scf',<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5120" clear="none"> prefix = 'tio',<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5122" clear="none"> verbosity = 'default',<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5124" clear="none"> outdir = './' ,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5126" clear="none"> pseudo_dir = '/home/sami_QU/espresso-5.2.0/pseudo',<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5128" clear="none"><br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5130" clear="none"> /<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5132" clear="none"> &system<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5134" clear="none"> ibrav = 6,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5136" clear="none"> celldm(1) = 8.680890966,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5138" clear="none"> celldm(3) = 0.64394729330137,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5140" clear="none"> nat = 6,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5142" clear="none"> ntyp = 2,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5144" clear="none"> ecutwfc = 40,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5146" clear="none"> ecutrho = 300,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5148" clear="none"> occupations = 'tetrahedra',<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5150" clear="none"> smearing ='mp',<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5152" clear="none"> degauss= 0.02 ,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5154" clear="none"> /<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5156" clear="none"> &electrons<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5158" clear="none"> conv_thr = 1.0e-09,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5160" clear="none"> electron_maxstep = 100,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5162" clear="none"> mixing_beta = 0.3,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5164" clear="none"> conv_thr = 1.0e-08,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5166" clear="none"> mixing_mode = 'plain',<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5168" clear="none"> /<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5170" clear="none"><br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5172" clear="none"> ATOMIC_SPECIES<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5174" clear="none"> O 15.999 O.pz-nc.UPF<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5176" clear="none"> Ti 47.867 Ti.pz-n-nc.UPF<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5178" clear="none"> ATOMIC_POSITIONS (alat)<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5180" clear="none"> Ti 0.00000000 0.00000000 0.00000000</i><br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5270" clear="none"><i class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_4551"><i class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_4551">Ti 0.50000000 0.50000000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5184" clear="none"> O 0.30530000 0.30530000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5186" clear="none"> O -0.30530000 -0.30530000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5188" clear="none"> O 0.80530010 0.19470000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5190" clear="none"> O 0.19470000 0.80530010 0.32192370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5192" clear="none"> K_POINTS (automatic)<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5194" clear="none"> 3 3 6 1 1 1<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5442" clear="none">my results are some what consistent with the previous studies ,but when i do the same calculations for 2x2x2 supercell</i> using <br clear="none"> / <br clear="none">&system<br clear="none"> ibrav = 6,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5272" clear="none"> celldm(1) = 17.36178193,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5274" clear="none"> celldm(3) = 0.64394729330137,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5276" clear="none"> nat = 48,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5278" clear="none"> ntyp = 2,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5280" clear="none"> ecutwfc = 40,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5282" clear="none"> ecutrho = 300,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5284" clear="none"> occupations = 'tetrahedra',<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5286" clear="none"> smearing ='mp',<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5288" clear="none"> degauss= 0.02 ,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5290" clear="none"> /<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5292" clear="none"> &electrons<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5294" clear="none"> conv_thr = 1.0e-09,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5296" clear="none"> electron_maxstep = 100,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5298" clear="none"> mixing_beta = 0.3,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5300" clear="none"> conv_thr = 1.0e-08,<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5302" clear="none"> mixing_mode = 'plain',<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5304" clear="none"> /<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5306" clear="none"><br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5308" clear="none"> ATOMIC_SPECIES<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5310" clear="none"> O 15.999 O.pz-nc.UPF<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5312" clear="none"> Ti 47.867 Ti.pz-n-nc.UPF<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5314" clear="none"> ATOMIC_POSITIONS (alat)<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5316" clear="none"> Ti 0.00000000 0.00000000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5318" clear="none"> Ti 0.25000000 0.25000000 0.16098685<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5320" clear="none"> O 0.15265000 0.15265000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5322" clear="none"> O -0.15265000 -0.15265000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5324" clear="none"> O 0.40265005 0.09735000 0.16986850<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5326" clear="none"> O 0.09735000 0.40265005 0.16986850<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5328" clear="none"> Ti 0.50000000 0.00000000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5330" clear="none"> Ti 0.75000000 0.25000000 0.16098685<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5332" clear="none"> O 0.65265000 0.15265000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5334" clear="none"> O 0.34735000 -0.15265000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5336" clear="none"> O 0.90265005 0.09735000 0.16986850<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5338" clear="none"> O 0.59735000 0.40265005 0.16986850<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5340" clear="none"> Ti 0.00000000 0.50000000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5342" clear="none"> Ti 0.25000000 0.75000000 0.16098685<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5344" clear="none"> O 0.15265000 0.65265000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5346" clear="none"> O -0.15265000 0.34735000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5348" clear="none"> O 0.40265005 0.59735000 0.16986850<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5350" clear="none"> O 0.09735000 0.90265005 0.16986850<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5352" clear="none"> Ti 0.50000000 0.50000000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5354" clear="none"> Ti 0.75000000 0.75000000 0.16098685<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5356" clear="none"> O 0.65265000 0.65265000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5358" clear="none"> O 0.34735000 0.34735000 0.00000000<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5360" clear="none"> O 0.90265005 0.59735000 0.16986850<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5362" clear="none"> O 0.59735000 0.90265005 0.16986850<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5364" clear="none"> Ti 0.00000000 0.00000000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5366" clear="none"> Ti 0.25000000 0.25000000 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5368" clear="none"> O 0.15265000 0.15265000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5370" clear="none"> O -0.15265000 -0.15265000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5372" clear="none"> O 0.40265005 0.09735000 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5374" clear="none"> O 0.09735000 0.40265005 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5376" clear="none"> Ti 0.50000000 0.00000000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5378" clear="none"> Ti 0.75000000 0.25000000 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5380" clear="none"> O 0.65265000 0.15265000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5382" clear="none"> O 0.34735000 -0.15265000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5384" clear="none"> O 0.90265005 0.09735000 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5386" clear="none"> O 0.59735000 0.40265005 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5388" clear="none"> Ti 0.00000000 0.50000000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5390" clear="none"> Ti 0.25000000 0.75000000 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5392" clear="none"> O 0.15265000 0.65265000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5394" clear="none"> O -0.15265000 0.34735000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5396" clear="none"> O 0.40265005 0.59735000 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5398" clear="none"> O 0.09735000 0.90265005 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5400" clear="none"> Ti 0.50000000 0.50000000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5402" clear="none"> Ti 0.75000000 0.75000000 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5404" clear="none"> O 0.65265000 0.65265000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5406" clear="none"> O 0.34735000 0.34735000 0.32197370<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5408" clear="none"> O 0.90265005 0.59735000 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5410" clear="none"> O 0.59735000 0.90265005 0.48296055<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5412" clear="none"><br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5414" clear="none"> K_POINTS (automatic)<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5416" clear="none"> 3 3 6 1 1 1<br class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_5182" clear="none"> <br clear="none"><br clear="none">there are some extra states , as in Fig[1]. The same test calculations when done using siesta gives accurate results Fig. [2].A comparison of Dos of the cell and supercell using siesta and Qe respectively is shown in the Fig[3]. </i><i class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_4561">Actually i'm a new QE user , so can anyone please help me out in this regard
</i></div><i class="yiv7734141977" id="yiv7734141977yui_3_16_0_1_1452762962997_4563"><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd19745">I look forward to your suggestion! Thank you! </div><br clear="none">SAMI TARIQ <br>MPHILL CANDIDATE<br>DEPARTMENT OF PHYSICS<br>QUAID E AZAM UNIVERSITY, ISLAMABAD<br>PAKISTAN <br></i></pre></div></div></div><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd62416"><br clear="none"><br clear="none"></div></div><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd12005"> </div></div><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd58241"> </div></div><div class="yiv7734141977yqt7410019172" id="yiv7734141977yqtfd49139"> </div></div></div></div></div></div></div></div></div></div></body></html>