<div dir="ltr">Hi Krishnendu,<div><br></div><div>Thank you very much.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Aug 1, 2016 at 10:29 AM, Krishnendu Ghosh <span dir="ltr"><<a href="mailto:krish.besu@gmail.com" target="_blank">krish.besu@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">You included semicore d states from Ga. That's giving 5 orbitals.</p>
<div class="gmail_quote"><div><div class="h5">On Aug 1, 2016 1:24 PM, "Mohammad Abu Raihan Miah" <<a href="mailto:mraihanm@eng.ucsd.edu" target="_blank">mraihanm@eng.ucsd.edu</a>> wrote:<br type="attribution"></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Hi all,<div><br></div><div>I am currently doing simulation to calculate the band structure of GaAs. I use the basic primitive cell to simulate. </div><div><br></div><div>In order to calculate the band structure I need to specify the number of bands, nbnd parameter. Now as far as I understand, For GaAs there are 4 valence electrons per atom. So for a 2 atom primitive cell, the default value of nbnd should be 4. But instead I get the default value of nbnd as 9 (I checked the value from output file as for each k, 9 eigen energy value is calculated)</div><div><br></div><div>My input file as follows:</div><div><br></div><div><div><br></div><div>&CONTROL</div><div> calculation='scf',</div><div> outdir='out_bulk',</div><div> prefix='GaAs_2',</div><div> pseudo_dir='.',</div><div> verbosity='low',</div><div> tstress=.false.,<br></div><div> tprnfor=.false.,</div><div>/<br></div><div><br></div><div>&SYSTEM</div><div> ibrav=2,</div><div> celldm(1)=10.6839445905d0,</div><div> nat=2,</div><div> ntyp=2,</div><div> ecutwfc=50.0d0,</div><div> ecutrho=400.0d0,</div><div> input_dft='PBE',</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> diagonalization='david',</div><div> conv_thr=1d-06,</div><div> mixing_mode='plain',</div><div> mixing_beta=0.700d0,</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div> As 74.921600d0 As.pbe-n-rrkjus_psl.0.2.UPF</div><div> Ga 69.723000d0 Ga.pbe-dn-rrkjus_psl.0.2.UPF</div><div><br></div><div>ATOMIC_POSITIONS {alat}</div><div> Ga 0.0000000000d0 0.0000000000d0 0.0000000000d0</div><div> As 0.2500000000d0 0.2500000000d0 0.2500000000d0</div><div><br></div><div>K_POINTS {automatic}</div><div> 8 8 8 0 0 0</div><div><br></div></div><div><br></div><div>Could anyone please explain that to me?</div><div><br></div><div>Thank you very much.<br clear="all"><div><br></div><div>Best,</div>-- <br><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="font-size:12.8px">Mohammad Abu Raihan Miah</span><br></div><div>PhD Student</div><div><a href="http://www.ece.ucsd.edu/" target="_blank">Department of Electrical and Computer Engineering (ECE)</a></div><div><a href="http://www.ucsd.edu/" target="_blank">University of California, San Diego</a></div></div></div></div></div></div></div></div>
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