<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"><pre class="" id="yui_3_16_0_1_1452762962997_4547"><i class="" id="yui_3_16_0_1_1452762962997_4549">Hello dear QE users,
</i><i class="" id="yui_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><br><br>&control<br class="" id="yui_3_16_0_1_1452762962997_5118"> calculation = 'scf',<br class="" id="yui_3_16_0_1_1452762962997_5120"> prefix = 'tio',<br class="" id="yui_3_16_0_1_1452762962997_5122"> verbosity = 'default',<br class="" id="yui_3_16_0_1_1452762962997_5124"> outdir = './' ,<br class="" id="yui_3_16_0_1_1452762962997_5126"> pseudo_dir = '/home/sami_QU/espresso-5.2.0/pseudo',<br class="" id="yui_3_16_0_1_1452762962997_5128"><br class="" id="yui_3_16_0_1_1452762962997_5130"> /<br class="" id="yui_3_16_0_1_1452762962997_5132"> &system<br class="" id="yui_3_16_0_1_1452762962997_5134"> ibrav = 6,<br class="" id="yui_3_16_0_1_1452762962997_5136"> celldm(1) = 8.680890966,<br class="" id="yui_3_16_0_1_1452762962997_5138"> celldm(3) = 0.64394729330137,<br class="" id="yui_3_16_0_1_1452762962997_5140"> nat = 6,<br class="" id="yui_3_16_0_1_1452762962997_5142"> ntyp = 2,<br class="" id="yui_3_16_0_1_1452762962997_5144"> ecutwfc = 40,<br class="" id="yui_3_16_0_1_1452762962997_5146"> ecutrho = 300,<br class="" id="yui_3_16_0_1_1452762962997_5148"> occupations = 'tetrahedra',<br class="" id="yui_3_16_0_1_1452762962997_5150"> smearing ='mp',<br class="" id="yui_3_16_0_1_1452762962997_5152"> degauss= 0.02 ,<br class="" id="yui_3_16_0_1_1452762962997_5154"> /<br class="" id="yui_3_16_0_1_1452762962997_5156"> &electrons<br class="" id="yui_3_16_0_1_1452762962997_5158"> conv_thr = 1.0e-09,<br class="" id="yui_3_16_0_1_1452762962997_5160"> electron_maxstep = 100,<br class="" id="yui_3_16_0_1_1452762962997_5162"> mixing_beta = 0.3,<br class="" id="yui_3_16_0_1_1452762962997_5164"> conv_thr = 1.0e-08,<br class="" id="yui_3_16_0_1_1452762962997_5166"> mixing_mode = 'plain',<br class="" id="yui_3_16_0_1_1452762962997_5168"> /<br class="" id="yui_3_16_0_1_1452762962997_5170"><br class="" id="yui_3_16_0_1_1452762962997_5172"> ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1452762962997_5174"> O 15.999 O.pz-nc.UPF<br class="" id="yui_3_16_0_1_1452762962997_5176"> Ti 47.867 Ti.pz-n-nc.UPF<br class="" id="yui_3_16_0_1_1452762962997_5178"> ATOMIC_POSITIONS (alat)<br class="" id="yui_3_16_0_1_1452762962997_5180"> Ti 0.00000000 0.00000000 0.00000000</i><br class="" id="yui_3_16_0_1_1452762962997_5270"><i class="" id="yui_3_16_0_1_1452762962997_4551"><i class="" id="yui_3_16_0_1_1452762962997_4551">Ti 0.50000000 0.50000000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5184"> O 0.30530000 0.30530000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5186"> O -0.30530000 -0.30530000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5188"> O 0.80530010 0.19470000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5190"> O 0.19470000 0.80530010 0.32192370<br class="" id="yui_3_16_0_1_1452762962997_5192"> K_POINTS (automatic)<br class="" id="yui_3_16_0_1_1452762962997_5194"> 3 3 6 1 1 1<br class="" id="yui_3_16_0_1_1452762962997_5442">my results are some what consistent with the previous studies ,but when i do the same calculations for 2x2x2 supercell</i> using <br> / <br>&system<br> ibrav = 6,<br class="" id="yui_3_16_0_1_1452762962997_5272"> celldm(1) = 17.36178193,<br class="" id="yui_3_16_0_1_1452762962997_5274"> celldm(3) = 0.64394729330137,<br class="" id="yui_3_16_0_1_1452762962997_5276"> nat = 48,<br class="" id="yui_3_16_0_1_1452762962997_5278"> ntyp = 2,<br class="" id="yui_3_16_0_1_1452762962997_5280"> ecutwfc = 40,<br class="" id="yui_3_16_0_1_1452762962997_5282"> ecutrho = 300,<br class="" id="yui_3_16_0_1_1452762962997_5284"> occupations = 'tetrahedra',<br class="" id="yui_3_16_0_1_1452762962997_5286"> smearing ='mp',<br class="" id="yui_3_16_0_1_1452762962997_5288"> degauss= 0.02 ,<br class="" id="yui_3_16_0_1_1452762962997_5290"> /<br class="" id="yui_3_16_0_1_1452762962997_5292"> &electrons<br class="" id="yui_3_16_0_1_1452762962997_5294"> conv_thr = 1.0e-09,<br class="" id="yui_3_16_0_1_1452762962997_5296"> electron_maxstep = 100,<br class="" id="yui_3_16_0_1_1452762962997_5298"> mixing_beta = 0.3,<br class="" id="yui_3_16_0_1_1452762962997_5300"> conv_thr = 1.0e-08,<br class="" id="yui_3_16_0_1_1452762962997_5302"> mixing_mode = 'plain',<br class="" id="yui_3_16_0_1_1452762962997_5304"> /<br class="" id="yui_3_16_0_1_1452762962997_5306"><br class="" id="yui_3_16_0_1_1452762962997_5308"> ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1452762962997_5310"> O 15.999 O.pz-nc.UPF<br class="" id="yui_3_16_0_1_1452762962997_5312"> Ti 47.867 Ti.pz-n-nc.UPF<br class="" id="yui_3_16_0_1_1452762962997_5314"> ATOMIC_POSITIONS (alat)<br class="" id="yui_3_16_0_1_1452762962997_5316"> Ti 0.00000000 0.00000000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5318"> Ti 0.25000000 0.25000000 0.16098685<br class="" id="yui_3_16_0_1_1452762962997_5320"> O 0.15265000 0.15265000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5322"> O -0.15265000 -0.15265000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5324"> O 0.40265005 0.09735000 0.16986850<br class="" id="yui_3_16_0_1_1452762962997_5326"> O 0.09735000 0.40265005 0.16986850<br class="" id="yui_3_16_0_1_1452762962997_5328"> Ti 0.50000000 0.00000000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5330"> Ti 0.75000000 0.25000000 0.16098685<br class="" id="yui_3_16_0_1_1452762962997_5332"> O 0.65265000 0.15265000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5334"> O 0.34735000 -0.15265000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5336"> O 0.90265005 0.09735000 0.16986850<br class="" id="yui_3_16_0_1_1452762962997_5338"> O 0.59735000 0.40265005 0.16986850<br class="" id="yui_3_16_0_1_1452762962997_5340"> Ti 0.00000000 0.50000000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5342"> Ti 0.25000000 0.75000000 0.16098685<br class="" id="yui_3_16_0_1_1452762962997_5344"> O 0.15265000 0.65265000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5346"> O -0.15265000 0.34735000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5348"> O 0.40265005 0.59735000 0.16986850<br class="" id="yui_3_16_0_1_1452762962997_5350"> O 0.09735000 0.90265005 0.16986850<br class="" id="yui_3_16_0_1_1452762962997_5352"> Ti 0.50000000 0.50000000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5354"> Ti 0.75000000 0.75000000 0.16098685<br class="" id="yui_3_16_0_1_1452762962997_5356"> O 0.65265000 0.65265000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5358"> O 0.34735000 0.34735000 0.00000000<br class="" id="yui_3_16_0_1_1452762962997_5360"> O 0.90265005 0.59735000 0.16986850<br class="" id="yui_3_16_0_1_1452762962997_5362"> O 0.59735000 0.90265005 0.16986850<br class="" id="yui_3_16_0_1_1452762962997_5364"> Ti 0.00000000 0.00000000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5366"> Ti 0.25000000 0.25000000 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5368"> O 0.15265000 0.15265000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5370"> O -0.15265000 -0.15265000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5372"> O 0.40265005 0.09735000 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5374"> O 0.09735000 0.40265005 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5376"> Ti 0.50000000 0.00000000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5378"> Ti 0.75000000 0.25000000 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5380"> O 0.65265000 0.15265000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5382"> O 0.34735000 -0.15265000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5384"> O 0.90265005 0.09735000 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5386"> O 0.59735000 0.40265005 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5388"> Ti 0.00000000 0.50000000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5390"> Ti 0.25000000 0.75000000 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5392"> O 0.15265000 0.65265000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5394"> O -0.15265000 0.34735000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5396"> O 0.40265005 0.59735000 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5398"> O 0.09735000 0.90265005 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5400"> Ti 0.50000000 0.50000000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5402"> Ti 0.75000000 0.75000000 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5404"> O 0.65265000 0.65265000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5406"> O 0.34735000 0.34735000 0.32197370<br class="" id="yui_3_16_0_1_1452762962997_5408"> O 0.90265005 0.59735000 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5410"> O 0.59735000 0.90265005 0.48296055<br class="" id="yui_3_16_0_1_1452762962997_5412"><br class="" id="yui_3_16_0_1_1452762962997_5414"> K_POINTS (automatic)<br class="" id="yui_3_16_0_1_1452762962997_5416"> 3 3 6 1 1 1<br class="" id="yui_3_16_0_1_1452762962997_5182"> <br><br>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="" id="yui_3_16_0_1_1452762962997_4561">Actually i'm a new QE user , so can anyone please help me out in this regard
</i><i class="" id="yui_3_16_0_1_1452762962997_4563">I look forward to your suggestion! Thank you! </i></pre></div></body></html>