<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>hi,</span></div><div><span>I have the same problem when I delete nbnd=18.<br></span></div><pre>Thanks for help</pre><div>DEBBICHI Mourad<br>Unité de Recherche Physique des Solides,99/UR/13-19,<br>Département de Physique, Faculté des Science de Monastir,<br>Avenue de l'Environnement 5019, Monastir Tunisie.<br>tél:+21697487042<br>mourad_fsm@yahoo.fr<br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Arial" size="2">----- Mail transféré -----<br><b><span style="font-weight: bold;">De :</span></b> A.ouahab <aouahab@yahoo.fr><br><b><span style="font-weight: bold;">À :</span></b> debbichi mourad <mourad_fsm@yahoo.fr>; PWSCF Forum
<pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Envoyé le :</span></b> Dimanche 16 Octobre 2011 10h38<br><b><span style="font-weight: bold;">Objet :</span></b> Re : [Pw_forum] error band structure of ZnO<br></font><br><div id="yiv986277273"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font: inherit;" valign="top">Salam<br><br>Essaye d'enlever nband=18, et relance les caluls<br><br>Abdelouahab OUAHAB<br>Département des Scienses physiques<br>Université de Ouargla<br>Algérie<br><br><br>--- En date de : <b>Jeu 13.10.11, debbichi mourad <i><mourad_fsm@yahoo.fr></i></b> a écrit :<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>De: debbichi mourad <mourad_fsm@yahoo.fr><br>Objet: [Pw_forum] error band structure of ZnO<br>À: "pw_forum@pwscf.org" <pw_forum@pwscf.org><br>Date: Jeudi 13 octobre 2011, 12h50<br><br><div
id="yiv986277273"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div id="yiv986277273"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;"><div id="yiv986277273"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;">Dear QE users,<br><br>I am a new user of QE. when I went to test the band structure calculation on material ZnO (ibrav=4) with this input file ,I got error band structue (flatt band dispersion).<br><br> calculation='bands'<br> pseudo_dir =
'$PSEUDO_DIR/',<br>
outdir='$TMP_DIR/',<br> prefix='ZnO'<br> /<br> &system<br> ibrav = 4, nbnd =18,<br> celldm(1) = 6.213,<br>
celldm(3) = 1.610,<br> nat = 4,<br> ntyp = 2,<br> ecutwfc = 40,<br> ecutrho = 240 ,<br> occupations ='smearing',<br>smearing ='methfessel-paxton',<br>degauss = 0.05,<br> /<br> &electrons<br> mixing_mode = 'plain' ,<br>
mixing_beta = 0.7 ,<br> diagonalization = 'david' ,<br> conv_thr = 1.0d-8,<br> /<br>ATOMIC_SPECIES<br> Zn 65.39200 Zn.pbe-van.UPF<br> O 16.00000 O.pbe-rrkjus.UPF<br>ATOMIC_POSITIONS<br> Zn 0.666666667 0.333333333 0.000000000<br> Zn 0.333333333 0.666666667 0.500000000<br> O 0.666666667 0.333333333 0.380000000<br> O 0.333333333 0.666666667 0.880000000<br>K_POINTS <br>9<br> 0.0000000000 0.0000000000
0.0000000000 1<br> 0.5000000000 0.0000000000 0.5000000000 2<br> 0.5000000000 0.0000000000 0.0000000000 3<br> 0.3333333333 0.3333333333 0.5000000000 4<br> 0.0000000000 0.0000000000 0.5000000000 5<br> 0.0000000000 0.0000000000 0.0000000000 6<br> 0.0000000000 0.5000000000 0.5000000000 7<br> 0.3333333333 0.3333333333 0.0000000000 8<br> 0.3333333333
0.6666666667 0.5000000000 9<br><br>thanks for help<br> <br><br><div id="yiv986277273yui_3_2_0_14_131849077510190">DEBBICHI Mourad<br>Unité de Recherche Physique des Solides,99/UR/13-19,<br id="yiv986277273yui_3_2_0_14_131849077510161">Département de Physique, Faculté des Science de Monastir,<br id="yiv986277273yui_3_2_0_14_131849077510166">Avenue de l'Environnement 5019, Monastir Tunisie.<br id="yiv986277273yui_3_2_0_14_131849077510171">tél:+21697487042<br id="yiv986277273yui_3_2_0_14_131849077510176">mourad_fsm@yahoo.fr</div></div></div></div></div></div></div><br><br></div></div></div></div></div><br>-----La pièce jointe associée suit-----<br><br><div class="yiv986277273plainMail">_______________________________________________<br>Pw_forum mailing list<br><a rel="nofollow">Pw_forum@pwscf.org</a><br><a rel="nofollow" target="_blank"
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