<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><br><br>Sir,<br>I am a research scholar at the Ranchi university, India. It will be a
great help if you can help me with the band structure calculation for
GaAs using Quantum Espresso.<br>
I do not get the correct band structure even with the input file you mentioned below. I am attaching the band structure pdf file which I
produced using input file given below. As you can see that the fermi level is
wrongly located and the band gap is badly underestimated. Please tell
me about the possible fault(s) possible in my calculation.<br>
Thanking you in advance.<br><font color="#888888">Nand Rana,<br>(Research Scholar)<br>Ranchi, India. </font><br><pre>-----------------------------------<br>input file for the scf calculation:<br><br>&control<br> calculation='scf',<br> outdir='./tmp',<br> prefix='gaas',<br> pseudo_dir='/espresso-4.0.4/pseudo'<br>/<br><br>&system<br> ibrav=2,<br> celldm(1)=10.6827,<br> nbnd=8,<br> nat=2,<br> ntyp=2,<br> ecutwfc=40.0d0,<br> occupations='fixed',<br> nspin=1<br>/<br><br>&electrons<br> conv_thr=1d-6,<br> mixing_beta=0.7,<br> diagonalization='david'<br>/<br><br>ATOMIC_SPECIES<br> Ga 69.723 Ga.pz-bhs.UPF<br> As 74.92160 As.pz-bhs.UPF<br><br>ATOMIC_POSITIONS alat<br> Ga 0.0 0.0 0.0<br> As 0.25 0.25 0.25<br><br>K_POINTS automatic<br> 10 10 10 0 0 0<br><br></pre><br><br><br></td></tr></table><br>