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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext;mso-fareast-language:EN-US">Hi Pietro,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext;mso-fareast-language:EN-US">Yes, the band gap obtained from the dos.x is consistent with the projwfc.x. And the k-point mesh was well converged in the scf computation,
which is further used (charge density) for the NSCF calculations. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext;mso-fareast-language:EN-US">Thanks for the correction of the ecutrho value.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext;mso-fareast-language:EN-US">Kind regards<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext;mso-fareast-language:EN-US">Habib
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext">From:</span></b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:windowtext"> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b>On Behalf Of </b>Pietro Delugas<br>
<b>Sent:</b> 09 September 2016 17:49<br>
<b>To:</b> PWSCF Forum <pw_forum@pwscf.org><br>
<b>Subject:</b> Re: [Pw_forum] Inconsistency between DOS and Band structure<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p>Hi Habib <o:p></o:p></p>
<p>there were too many k-points so the program is not printing out the eigenvalues in the standard ouput, but if I understand correctly, the dos computed with dos.x is in agreement with the pdoses computed with projwfc.x, is it right ?
<o:p></o:p></p>
<p>It's hard to understand what went wrong, I would check that the k-point mesh used for the selfconsistent computation was well converged and that I have been using the same charge density ( and that it is a correct one) for bands and dos non-scf
calculations. <o:p></o:p></p>
<p>Just one more thing which, likely has nothing to do with your problem: when you use norm-conserving pseudopotential there is no use in setting a value of ecutrho in the input.
<o:p></o:p></p>
<p>greetings -pietro <o:p></o:p></p>
<p><o:p> </o:p></p>
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<p class="MsoNormal">On 09/09/2016 18:05, Ullah, Habib wrote:<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;mso-fareast-language:EN-US">Dear Pietro,</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;mso-fareast-language:EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;mso-fareast-language:EN-US">Thanks for your reply and guidance. Yes, first I did the NSCF simulation, and after that the dos.x and Projwfc.x; kindly have a look on the attached
non-scf output file.</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;mso-fareast-language:EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;mso-fareast-language:EN-US">Kind regards</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;mso-fareast-language:EN-US">Habib</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;mso-fareast-language:EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span lang="EN-US" style="font-size:11.0pt;font-family:"Calibri",sans-serif">
<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [<a href="mailto:pw_forum-bounces@pwscf.org">mailto:pw_forum-bounces@pwscf.org</a>]
<b>On Behalf Of </b>Pietro Delugas<br>
<b>Sent:</b> 09 September 2016 16:43<br>
<b>To:</b> PWSCF Forum <a href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a><br>
<b>Subject:</b> Re: [Pw_forum] Inconsistency between DOS and Band structure</span><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p>Hi Habib<o:p></o:p></p>
<p>You should have a look to the eigenvalues you obtained in the non self consistent computation you made before doing the pdos.
<o:p></o:p></p>
<p>Have you tried to compute the dos using the dos.x program using those same eigenvalues ?<o:p></o:p></p>
<p>Also check, in the standard output of projwfc.x what are the projections for the eigenfunctions close to the band edges<o:p></o:p></p>
<p><br>
Greetings - Pietro<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">Il 09 set 2016 5:01 PM, "Ullah, Habib" <<a href="mailto:hu203@exeter.ac.uk">hu203@exeter.ac.uk</a>> ha scritto:<o:p></o:p></p>
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<p>Dear QE Users,<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>I am calculating the DOS/PDOS and Band Structure of BiVO4 but getting different band gaps. i.e., in case of DOS/PDOS the band gap is 2.1 eV while in the band structure simulations, it is 1.40 eV. I am using the same pseudopotentials for these simulations.
Any one knows, where I am doing the mistake??<o:p></o:p></p>
<p>Kind regards<o:p></o:p></p>
<p>Habib<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>The input/script for the PDOS is!<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>&PROJWFC<o:p></o:p></p>
<p> outdir = '/home/ISAD/hu203/Test/BiVO4/' ,<o:p></o:p></p>
<p> prefix = 'BiVO4'<o:p></o:p></p>
<p> degauss = 0.02,<o:p></o:p></p>
<p> filpdos = 'BiVO4.pdos' ,<o:p></o:p></p>
<p> Emin = -25.0,<o:p></o:p></p>
<p> Emax = 25.0,<o:p></o:p></p>
<p> DeltaE = 0.01,<o:p></o:p></p>
<p>/<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>While for the band structure simulations, the input is!<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>&CONTROL<o:p></o:p></p>
<p> calculation='bands',<o:p></o:p></p>
<p> outdir='/home/ISAD/hu203/Bismuth/BiVO4_Bulk/Optimized-BiVO4/',<o:p></o:p></p>
<p> prefix='BiVO4-bulk',<o:p></o:p></p>
<p> pseudo_dir='/home/ISAD/hu203/habib/espresso-5.0.3/pseudo/',<o:p></o:p></p>
<p> verbosity='high',<o:p></o:p></p>
<p> tstress=.false.,<o:p></o:p></p>
<p> tprnfor=.false.,<o:p></o:p></p>
<p>/<o:p></o:p></p>
<p>&SYSTEM<o:p></o:p></p>
<p> ibrav=6,<o:p></o:p></p>
<p> celldm(1)=9.7264200532d0, celldm(3)=2.2773654464d0,<o:p></o:p></p>
<p> nat=24,<o:p></o:p></p>
<p> ntyp=3,<o:p></o:p></p>
<p> ecutwfc=50.0d0,<o:p></o:p></p>
<p> ecutrho=500.0d0,<o:p></o:p></p>
<p> input_dft='LDA',<o:p></o:p></p>
<p> occupations='smearing',<o:p></o:p></p>
<p> smearing='Marzari-Vanderbilt',<o:p></o:p></p>
<p> degauss=0.002000d0,<o:p></o:p></p>
<p>/<o:p></o:p></p>
<p>&ELECTRONS<o:p></o:p></p>
<p> diagonalization='david',<o:p></o:p></p>
<p> conv_thr=1d-06,<o:p></o:p></p>
<p> mixing_mode='plain',<o:p></o:p></p>
<p> mixing_beta=0.700d0,<o:p></o:p></p>
<p>/<o:p></o:p></p>
<p>&IONS<o:p></o:p></p>
<p>ion_dynamics='bfgs'<o:p></o:p></p>
<p>/<o:p></o:p></p>
<p>&CELL<o:p></o:p></p>
<p>cell_dynamics='bfgs'<o:p></o:p></p>
<p>/<o:p></o:p></p>
<p>ATOMIC_SPECIES<o:p></o:p></p>
<p> Bi 208.980000d0 Bi.pz-hgh.UPF<o:p></o:p></p>
<p> O 15.999400d0 O.pz-hgh.UPF<o:p></o:p></p>
<p> V 50.941500d0 V.pz-n-nc.UPF<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>ATOMIC_POSITIONS {alat}<o:p></o:p></p>
<p> Bi -0.000000471 0.249996017 1.423344718<o:p></o:p></p>
<p> Bi 0.000000471 0.750003983 0.854020728<o:p></o:p></p>
<p> Bi 0.500000213 0.749997379 0.284678980<o:p></o:p></p>
<p> Bi 0.499999787 0.250002621 1.992686467<o:p></o:p></p>
<p> V -0.000003024 0.249994359 0.284670658<o:p></o:p></p>
<p> V 0.000003024 0.750005641 1.992694788<o:p></o:p></p>
<p> V 0.499995001 0.749991398 1.423364351<o:p></o:p></p>
<p> V 0.500004999 0.250008602 0.854001096<o:p></o:p></p>
<p> O 0.155441724 0.505701408 0.475790644<o:p></o:p></p>
<p> O 0.844558291 0.494298592 1.801574768<o:p></o:p></p>
<p> O 0.344551861 0.494281095 1.614473212<o:p></o:p></p>
<p> O 0.655448139 0.505718905 0.662892234<o:p></o:p></p>
<p> O 0.244301959 0.405442926 1.045129589<o:p></o:p></p>
<p> O 0.755698041 0.594557074 1.232235857<o:p></o:p></p>
<p> O 0.255708742 0.594561054 2.183807364<o:p></o:p></p>
<p> O 0.744291258 0.405438946 0.093558117<o:p></o:p></p>
<p> O 0.655440753 1.005707807 1.614459537<o:p></o:p></p>
<p> O 0.344559247 -0.005707807 0.662905910<o:p></o:p></p>
<p> O 0.844558823 -0.005710586 0.475801005<o:p></o:p></p>
<p> O 0.155441192 1.005710586 1.801564407<o:p></o:p></p>
<p> O 0.744296280 0.905441554 2.183811886<o:p></o:p></p>
<p> O 0.255703720 0.094558431 0.093553594<o:p></o:p></p>
<p> O 0.755708996 0.094565293 1.045123098<o:p></o:p></p>
<p> O 0.244291004 0.905434692 1.232242348<o:p></o:p></p>
<p> <o:p></o:p></p>
<p>K_POINTS {crystal_b}<o:p></o:p></p>
<p>11<o:p></o:p></p>
<p> 0.0000000000 0.0000000000 0.0000000000 50 ! G<o:p></o:p></p>
<p> 0.0000000000 0.5000000000 0.0000000000 50 ! X<o:p></o:p></p>
<p> 0.0000000000 0.5000000000 0.5000000000 50 ! R<o:p></o:p></p>
<p> 0.0000000000 0.0000000000 0.5000000000 50 ! Z<o:p></o:p></p>
<p> 0.0000000000 0.0000000000 0.0000000000 50 ! G<o:p></o:p></p>
<p> 0.5000000000 0.5000000000 0.0000000000 50 ! M<o:p></o:p></p>
<p> 0.5000000000 0.5000000000 0.5000000000 50 ! A<o:p></o:p></p>
<p> 0.0000000000 0.0000000000 0.5000000000 50 ! Z<o:p></o:p></p>
<p> 0.5000000000 0.0000000000 0.5000000000 50 ! R<o:p></o:p></p>
<p> 0.5000000000 0.0000000000 0.0000000000 50 ! X<o:p></o:p></p>
<p> 0.0000000000 0.0000000000 0.0000000000 50 ! G<o:p></o:p></p>
<p> <o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><br>
<br>
<br>
<o:p></o:p></p>
<pre>_______________________________________________<o:p></o:p></pre>
<pre>Pw_forum mailing list<o:p></o:p></pre>
<pre><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><o:p></o:p></pre>
<pre><a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a><o:p></o:p></pre>
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