<div dir="ltr">Dear all,<div><br></div><div style>I'm working with MoS2 which is a semiconductor, and I did a DOS calculation and I got a strange result for bulk. It seems that my DOS is shifted at least in 1.2 eV (the same value of the gap), and I don't really know why. I used the tetrahedra method in occupations, a uniform grid of k-point (k-point automatic; 36x36x36) and I'm working with norm-conserving pseudopotential.</div>
<div style>Should I increase the numbers of k-points? Any sugestions? Can anyone help me to see what is wrong in my calculations?</div><div style><br></div><div style>Thanks in advance.</div><div style><br></div><div style>
Best regards,</div><div style><br></div><div style>Juliana.</div><div style><br></div><div style>Juliana Mendes</div><div style>Post-doc student</div><div style><em style="font-style:normal;color:rgb(0,0,0);font-family:arial,sans-serif;line-height:16px">Military Institute of Engineering</em><span style="font-family:arial,sans-serif;line-height:16px"> - IME</span></div>
<div style><span style="font-family:arial,sans-serif;line-height:16px">Rio de Janeiro, Brazil</span></div><div style><span style="font-family:arial,sans-serif;line-height:16px"><br></span></div><div style><span style="font-family:arial,sans-serif;line-height:16px">--------------------</span></div>
<div style><font face="arial, sans-serif"><span style="line-height:16px">scf input:</span></font></div><div style><font face="arial, sans-serif"><span style="line-height:16px"><br></span></font></div><div style><font face="arial, sans-serif"><div>
<span style="line-height:16px"> &CONTROL</span></div><div><span style="line-height:16px"><span class="" style="white-space:pre"> </span>prefix='<a href="http://mos2.e40.k36.a316.teste.mp">mos2.e40.k36.a316.teste.mp</a>' , </span></div>
<div><span style="line-height:16px"><span class="" style="white-space:pre"> </span>outdir='/home/juliana/temp/',<span class="" style="white-space:pre"> </span></span></div><div><span style="line-height:16px"> calculation = 'scf' ,</span></div>
<div><span style="line-height:16px"> pseudo_dir ='/home/juliana/Pseudopotentials/',</span></div><div><span style="line-height:16px"> </span></div><div><span style="line-height:16px"> /</span></div>
<div><span style="line-height:16px"> &SYSTEM</span></div><div><span style="line-height:16px"> ibrav = 4,</span></div><div><span style="line-height:16px"> celldm(1) = 5.971534124,</span></div>
<div><span style="line-height:16px"> celldm(3) = 1.133835593 </span></div><div><span style="line-height:16px"> nat = 2,</span></div><div><span style="line-height:16px"> ntyp = 2,</span></div>
<div><span style="line-height:16px"><span class="" style="white-space:pre"> </span> ecutwfc= 40.0,</span></div><div><span style="line-height:16px"> occupations = 'tetrahedra',</span></div>
<div><span style="line-height:16px"> london = .true.</span></div><div><span style="line-height:16px"> london_s6 = 0.75</span></div><div><span style="line-height:16px"> london_rcut = 200.00</span></div>
<div><span style="line-height:16px"><br></span></div><div><span style="line-height:16px">/</span></div><div><span style="line-height:16px"> &ELECTRONS</span></div><div><span style="line-height:16px"> /</span></div><div>
<span style="line-height:16px">ATOMIC_SPECIES</span></div><div><span style="line-height:16px"> Mo 95.94000 Mo.pbe-nc.UPF </span></div><div><span style="line-height:16px"> S 32.06000 S.pbe-nc.UPF </span></div><div>
<span style="line-height:16px">ATOMIC_POSITIONS bohr </span></div><div><span style="line-height:16px"> Mo 0.000000000 3.404662622 2.981080542 </span></div><div><span style="line-height:16px"> S 0.000000000 0.000000000 0.000000000</span></div>
<div><span style="line-height:16px">K_POINTS automatic </span></div><div><span style="line-height:16px"> 36 36 36 0 0 0</span></div><div style="line-height:16px"><br></div></font></div><div style><font face="arial, sans-serif"><span style="line-height:16px"><br>
</span></font></div><div style><font face="arial, sans-serif"><span style="line-height:16px">dos input:</span></font></div><div style><font face="arial, sans-serif"><span style="line-height:16px"><br></span></font></div>
<div style>
<font face="arial, sans-serif"><div><div>&DOS</div><div> prefix='<a href="http://mos2.e40.k36.a316.teste.mp">mos2.e40.k36.a316.teste.mp</a>'</div><div> DeltaE=0.01</div><div> fildos='mos2.e40.k36.a316.teste.mp.dos'</div>
<div> outdir='/home/juliana/temp' </div><div> /</div></div><div><br></div><div style="line-height:16px"><br></div></font></div></div>