<div dir="ltr"><br>Hi Sohail,<div><br><div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.666666984558105px;background-color:rgb(255,255,255)">>Then i tried to repeat the same in 12x12x12 with nbnd=30 but the >program failed to run</span></div>
<div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">where is the problem, you must specify and paste over here.</span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">Just now I ran the your scf in my computer and could not find any </span></font></div>
<div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">error, scf.out file is absolutely fine.</span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px">Please read the following description for K-points,</span></font></div>
<div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px"><div>Type: INTEGER</div><div> Default: for an insulator, nbnd = number of valence bands</div><div> (nbnd = # of electrons /2);</div>
<div> for a metal, 20% more (minimum 4 more)</div><div> Description: number of electronic states (bands) to be calculated.</div><div> Note that in spin-polarized calculations the number of</div>
<div> k-point, not the number of bands per k-point, is doubled</div><div>I doubt your nscf file band structure calculation. Could you please paste your nscf file for band structure here?</div><div><br></div>
<div>Kaloni</div><div><a href="http://cpms.kaust.edu.sa/Pages/People.aspx">http://cpms.kaust.edu.sa/Pages/People.aspx</a></div></span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px"><br>
</span></font></div><div><font color="#222222" face="arial, sans-serif"><span style="font-size:12.666666984558105px"><br></span></font><div class="gmail_quote">On Wed, Jul 18, 2012 at 5:41 PM, Sohail Ahmad <span dir="ltr"><<a href="mailto:sohailphysics@yahoo.co.in" target="_blank">sohailphysics@yahoo.co.in</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font:inherit">Dear Users<br><br>I run scf and nscf and calculated band structure and DOS succesfully for Molybdenum Disulphide (valence electron =36) in a 4x4x4 with nbnd =20<br>
but the problem in band structure i couldnot see sufficient no. of bands<br><br>Then i tried to repeat the same in 12x12x12 with nbnd=30 but the program failed to run<br><br>Should i try for lesser mesh for scf and do bigger mesh for nscf ????<br>
<br>&control<br> calculation = 'scf',<br> restart_mode = 'from_scratch',<br> prefix = 'MoSb1',<br> pseudo_dir = '/home/sandeep/espresso-4.2.1/pseudo',<br> outdir = './OUT',<br>
/<br> &system<br> ibrav = 4, celldm(1) = 6.0281946, celldm(3) = 3.89, nat = 6, ntyp = 2,<br> ecutwfc = 70,<br> ecutrho = 300,<br> nbnd = 30,<br> occupations = 'smearing', smearing = 'gaussian',
degauss = 0.001,<br> nspin = 2,<br> starting_magnetization(1) = 0.1d0,<br> /<br> &electrons<br> mixing_beta = 0.3,<br> conv_thr = 1.0d-9,<br> /<br>ATOMIC_SPECIES<br>Mo 95.96 Mo.pw91-n-van.UPF<br>S 32.06 S.pw91-van_ak.UPF<br>
ATOMIC_POSITIONS {crystal}<br>Mo 0.33333333 0.66666667 0.25000000<br>Mo 0.66666667 0.33333333 0.75000000<br>S 0.33333333 0.66666667 0.62000000<br>S 0.66666667 0.33333333 0.12000000<br>S 0.66666667 0.33333333 -0.62000000<br>
S 0.33333333 0.66666667 -0.12000000<br>K_POINTS AUTOMATIC<br>12 12 12 1 1 1<br><br><br></td></tr></tbody></table></blockquote></div><br><br clear="all"><div><br></div>-- <br>Best regards, Kaloni<br>Web page:<br><a href="http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238">http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238</a><br>
<br><br><br><br><br>
</div></div></div>