<html><head><link type="text/css" rel="stylesheet" href="/gw_resource/css/namo_basic.css"><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body class=""><style type="text/css" id="NamoSE__GeneralStyle"> body{font-family :돋움; color : #000000; font-size : 10pt; margin : 7px 0 0 7px;} p,li{line-height:1.2; word-wrap: break-word; margin-top:0; margin-bottom:0;} body{overflow:auto;}.NamoSE_layoutlock_show { word-break: break-all;}</style><p>Dear QE users,</p><p><br></p><p>I tried to search a solution for this problem and looked to the previous posts but didn't work with me<br></p><p><br></p><p><br></p><p>I made scf calculation for bulk SnS2 with dft-d3 using occupations= 'tetrahedra' I get the the fermi level Ef on top of the valence band as reported in the literature,</p><p>but when I try to use smearing the Ef will shifts about 1 eV to locate in the middle of the gap</p><p>I tried gaussian smearing and fd using a huge k points, but eventhough the energy converges to the value in tertahedra case, the Ef always shifts by ~ 1eV. </p><p>The only exception is mv smearing with 0.01 degauss it gives the right Ef, (but it has a tail with finite dos which is not seen in the gaussian case with wrong Ef, pls see the attached image) and when I try mv with 0.005 degauss it also show wrong Ef even with huge k points.</p><p><br></p><p>Does anyone know why I'm getting this shift in Ef even though the energy is converged and the kpoint is large enough</p><p><br></p><p>Here is the input file for tetrahedra and smearing:<br></p><p><br></p><p><br></p><p>Tetrahedra:</p><p><br></p><p>&control<br> calculation = 'scf'<br> restart_mode='from_scratch'<br> prefix = 'tet'<br> outdir = '/home/outdir'<br> pseudo_dir = '/home/pseudo'<br> verbosity = 'high'<br>/ <br><br>&system<br> <br> ibrav = 0,<br> nat = 6,<br> ntyp = 2,<br> ecutwfc=80<br> ecutrho=560<br> vdw_corr = 'dft-d3'<br> occupations='tetrahedra'<br> nbnd=52<br> lda_plus_u=.true.<br> Hubbard_U(1)=9.0,<br> Hubbard_U(2)=9.0,<br><br>/<br><br>&electrons<br> conv_thr=1e-6<br>/<br><br>ATOMIC_SPECIES<br> Sn 118.71000 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF<br> S 32.06600 S.pbe-n-kjpaw_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS (angstrom)<br><br>Sn -0.000001900 2.129228760 7.368473930<br>Sn 1.843967305 1.064612836 1.474204489<br>S 1.843967305 1.064612836 8.846101191<br>S -0.000001900 2.129228760 2.951831855<br>S -0.000000000 -0.000000000 -0.005322640<br>S -0.000000000 0.000000000 5.888946695<br><br>CELL_PARAMETERS (angstrom)<br><br> 3.687930810 0.000000000 -0.000000000<br>-1.843965405 3.193841769 -0.000000000<br>-0.000000000 -0.000000000 11.788538670<br>K_POINTS (automatic)<br> 20 20 6 0 0 0</p><p><br></p><p><br></p><p>Smearing</p><p><br></p><p><br></p><p>&control<br> calculation = 'scf'<br> restart_mode='from_scratch'<br> prefix = 'smea'<br> outdir = '/home/outdir'<br> pseudo_dir = '/home/pseudo'<br> verbosity = 'high'<br>/ <br><br>&system<br> <br> ibrav = 0,<br> nat = 6,<br> ntyp = 2,<br> ecutwfc=80<br> ecutrho=560<br> vdw_corr = 'dft-d3'<br> occupations='smearing',smearing='gaussian',degauss=0.01<br> lda_plus_u=.true.<br> Hubbard_U(1)=9.0,<br> Hubbard_U(2)=9.0,<br>/<br><br>&electrons<br> conv_thr=1e-6<br>/<br><br>ATOMIC_SPECIES<br> Sn 118.71000 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF<br> S 32.06600 S.pbe-n-kjpaw_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS (angstrom)<br><br>Sn -0.000001900 2.129228760 7.368473930<br>Sn 1.843967305 1.064612836 1.474204489<br>S 1.843967305 1.064612836 8.846101191<br>S -0.000001900 2.129228760 2.951831855<br>S -0.000000000 -0.000000000 -0.005322640<br>S -0.000000000 0.000000000 5.888946695<br><br>CELL_PARAMETERS (angstrom)<br><br> 3.687930810 0.000000000 -0.000000000<br>-1.843965405 3.193841769 -0.000000000<br>-0.000000000 -0.000000000 11.788538670<br>K_POINTS (automatic)<br> 32 32 10 0 0 0<br><br></p><p><br></p><div name="gwSign"><link type="text/css" rel="stylesheet" href="/gw_resource/css/namo_basic.css"><p><span style="color: rgb(0, 37, 222); font-family: Calibri, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);">Houcine BOUZID </span><span style="color: rgb(0, 37, 222); font-family: Calibri, sans-serif; font-size: 10pt; background-color: rgb(255, 255, 255);"><br>Sungkyunkwan University, </span><span style="color: rgb(0, 173, 254); font-family: Calibri, sans-serif; font-size: 9pt; background-color: rgb(255, 255, 255);"></span></p><p> </p></div><img src="http://ptmsg.skku.edu/emate_app/ematemdn.nsf/mdnform?OpenForm&sender=bouzid@skku.edu&receiver=users@lists.quantum-espresso.org&key=9263E050149F5FB1492585940047157A" width=0 height=0 border=0></body></html>