<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi, <br><br>As you have an oxide it is not so surprising. As an example I remember B1 NiO or FeO. <br>You should apply, at least, LDA+U to get more correct bands (see /examples/example25). Yamboo or GW+Wannier might be another tools to fix the problem.<br><br>Bests,<br>Eyvaz.<br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="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;"><font face="Tahoma"
size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> sonu kumar <1009ukumar@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Mon, November 1, 2010 6:54:50 AM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] odd # of electrons in primitive cell => metal ?<br></font><br>
Dear all QE users,<br><br>My primitive unit cell contains odd # of electrons so it should be metallic.<br> QE code indicates the system to be metallic.<br clear="all"><br>But experimentally it is an insulator with band gap ~1.2 eV.<br>
<br>why am i not able to get the insulating nature of the system?<br><br>IS there something wrong in the input file? or in DFT?<br><br><br>###################################################################<br>PARTs OF input n output file are:<br>
<br><span style="color: rgb(51, 51, 255);">&control</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> calculation='scf', ! relax,scf,vc-relax</span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> verbosity='high',</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> restart_mode='from_scratch', ! 'from_scratch',</span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> prefix='CuFeO2',</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> !wf_collect=.true., </span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> tstress=.true.,</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> tprnfor=.true.,</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> etot_conv_thr=1.0D-6, </span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> forc_conv_thr=1.0D-5, </span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> </span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> pseudo_dir = './pseudo',</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> outdir='./tmp',</span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> /</span><br style="color: rgb(51, 51, 255);"><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);">&system</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> ibrav=5,celldm(1)=11.31, </span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> celldm(4)=0.8718,</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> </span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> nat= 4,</span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> ntyp= 3,</span><br style="color: rgb(51, 51, 255);"><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> !nbnd=24, </span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> ecutwfc=40, </span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> ecutrho=400, </span><br style="color: rgb(51, 51, 255);">
<br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> !occupations = 'smearing', </span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> !degauss = 0.005D0,</span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> !smearing='gaussian',</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> nspin=1, </span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> /</span><br style="color: rgb(51, 51, 255);"><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);">&electrons</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> electron_maxstep=100, </span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> mixing_mode='local-TF', </span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> mixing_beta = 0.2, </span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> conv_thr = 1.0d-12, </span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> mixing_ndim=8, </span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);"> diagonalization='cg', </span><br style="color: rgb(51, 51, 255);"><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"> /</span><br style="color: rgb(51, 51, 255);">
<br style="color: rgb(51, 51, 255);"><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);">ATOMIC_SPECIES</span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);">Cu 0.0 Cu.pbe-n-van_ak.UPF</span><br style="color: rgb(51, 51, 255);">
<span style="color: rgb(51, 51, 255);">Fe 0.0 Fe.pbe-sp-van.UPF </span><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);">O 0.0 O.pbe-rrkjus.UPF</span><br style="color: rgb(51, 51, 255);">.....<br>
....<br><br><br style="color: rgb(51, 51, 255);"><span style="color: rgb(51, 51, 255);"><span style="color: rgb(255, 102, 0);">!!!!!!!!!!!!!!!!!!!!!! Part of ouput file !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! </span><br style="color: rgb(255, 102, 0);">
<br style="color: rgb(255, 102, 0);"><span style="color: rgb(255, 102, 0);"> </span><span style="color: rgb(255, 102, 0);">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from electrons : error # 1<br>
<br> stopping ...<br> charge is wrong: smearing is needed<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></span></span><br>#####################################################################<br><br><br>With Kind regards,<br><br>Sonu Kumar<br><br>
Phd Student<br>Physics Department<br>
Indian Institute of Technology <br>Delhi-110016, India<br><span>web:-<a target="_blank" href="http://www.iitd.ac.in/">http://www.iitd.ac.in/</a></span><br>
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