<div dir="ltr">Hi Feng,<div style>It is non magnetic. I am using spin polarization because I am expecting localized states in the surface. The electronic structure of the the first scf calculation doesn't converge and by grep of total energy I don't really see any sign of convergence. Can it be just an issue with the k-points or is there anything else that is precluding convergence?</div>
<div style>Thanks.</div><div style>Franco.</div><div style><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/6/4 <span dir="ltr"><<a href="mailto:feng.zimin@ireq.ca" target="_blank">feng.zimin@ireq.ca</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
<div>
<div dir="ltr" align="left"><span><font color="#0000ff" face="Arial">Hi Franco,</font></span></div>
<div dir="ltr" align="left"><span><font color="#0000ff" face="Arial">A few questions. Is it an antiferro system? Why do you think
you need spin polarization for relaxation? Why do you shift the K points?
Is it electronic structure or the atomic positions that are not converged? Are
there any signs of convergence from the output?</font></span></div>
<div dir="ltr" align="left"><span><font color="#0000ff" face="Arial">fzm</font></span></div><br>
<div dir="ltr" lang="fr" align="left">
<hr>
<font face="Tahoma"><b>De :</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>
[mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] <b>De la part de</b> Franco
Bonafé<br><b>Envoyé :</b> 4 juin 2013 13:45<br><b>À :</b> PWSCF
Forum<br><b>Objet :</b> [Pw_forum] SCF doesn't converge in charged
supercell<br></font><br></div><div><div class="h5">
<div></div>
<div dir="ltr">
<div>Hi to all,</div>
<div>I am trying to perform a relaxation in a charged cell and it reaches the
maximun number of steps and doesn't achieve convergence.</div>
<div>What am I doing wrong?</div>
<div>Thanks in advance.</div>
<div>Franco.</div>
<div><br></div>
<div>Input script:</div>
<div><br></div>
<div> &CONTROL</div>
<div> calculation =
'relax' ,</div>
<div> restart_mode =
'from_scratch' ,</div>
<div>
outdir = '/home/tmp' ,</div>
<div> pseudo_dir =
'/home/pseudo/' ,</div>
<div>
prefix = 'anath2oLi ,</div>
<div> etot_conv_thr =
1.0D-3 ,</div>
<div> forc_conv_thr =
1.0D-2 ,</div>
<div> /</div>
<div> &SYSTEM</div>
<div>
ibrav = 0,</div>
<div>
celldm(1) = 19.3262367 ,</div>
<div>
nat = 73 ,</div>
<div>
ntyp = 4 ,</div>
<div>
ecutwfc = 30. ,</div>
<div>
ecutrho = 300. ,</div>
<div> tot_charge =
1.000000,</div>
<div> occupations =
'smearing' ,</div>
<div>
degauss = 0.03 ,</div>
<div>
smearing = 'methfessel-paxton' ,</div>
<div>
nspin = 2 ,</div>
<div> tot_magnetization = 0,</div>
<div> /</div>
<div> &ELECTRONS</div>
<div>
conv_thr = 1.0d-6 ,</div>
<div> mixing_mode =
'local-TF' ,</div>
<div> mixing_beta =
0.7 ,</div>
<div> diagonalization = 'david'
,</div>
<div> /</div>
<div> &IONS</div>
<div> ion_dynamics =
'bfgs' ,</div>
<div> /</div>
<div>CELL_PARAMETERS alat </div>
<div> 1.010387266 0.000000000
0.000000000 </div>
<div> 0.000000000 0.709834502
0.000000000 </div>
<div> 0.000000000 0.000000000
2.151168486 </div>
<div>ATOMIC_SPECIES</div>
<div> O 15.99940 O.pbe-van_ak.UPF </div>
<div> Ti 47.86700 Ti.pbe-sp-van_ak.UPF </div>
<div> H 1.00794 H.pbe-van_ak.UPF </div>
<div> Li 6.94100 Li.pbe-s-van_ak.UPF </div>
<div>ATOMIC_POSITIONS angstrom </div>
<div>...</div>
<div>K_POINTS automatic </div>
<div> 1 1 1 1 1 1 </div><br clear="all">
<div><br></div>-- <br>
<div dir="ltr"><span style="BORDER-COLLAPSE:collapse"><font face="georgia, serif">
<div style="FONT-SIZE:13px"><span style="color:rgb(34,34,34)">Franco P.
Bonafé</span></div>
<div>
<div style="color:rgb(34,34,34)"><font size="1"><i>Chemistry Student</i></font></div>
<div style="color:rgb(34,34,34)"><i style="FONT-SIZE:x-small">Undergrad Research Assistant</i></div>
<div style="color:rgb(34,34,34)"><i><font size="1">Department of Math & Physics</font></i></div>
<div style="color:rgb(34,34,34)"><i><font size="1">National University of Córdoba</font></i></div>
<div style="color:rgb(34,34,34)"><font size="1"><i>Argentina</i></font></div></div>
<div style="color:rgb(34,34,34)"><font size="1"><i><br></i></font></div>
<div style="color:rgb(34,34,34)"><font size="1"><i>+57 9 0351 15 5472791</i></font></div>
<div style="color:rgb(34,34,34)"><font size="1"><i><a href="mailto:fbonafe@fcq.unc.edu.ar" target="_blank">fbonafe@fcq.unc.edu.ar</a></i></font></div></font></span></div></div></div></div></div>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr"><span style="border-collapse:collapse"><font face="georgia, serif"><div style="font-size:13px">
<span style="background-color:rgb(255,255,255);color:rgb(34,34,34)">Franco P. Bonafé</span></div><div><div style="color:rgb(34,34,34);background-color:rgb(255,255,255)"><font size="1"><i>Chemistry Student</i></font></div>
<div style="color:rgb(34,34,34);background-color:rgb(255,255,255)"><i style="font-size:x-small">Undergrad Research Assistant</i></div><div style="color:rgb(34,34,34);background-color:rgb(255,255,255)"><i><font size="1">Department of Math & Physics</font></i></div>
<div style="color:rgb(34,34,34);background-color:rgb(255,255,255)"><i><font size="1">National University of Córdoba</font></i></div><div style="color:rgb(34,34,34);background-color:rgb(255,255,255)"><font size="1"><i>Argentina</i></font></div>
</div><div style="color:rgb(34,34,34);background-color:rgb(255,255,255)"><font size="1"><i><br></i></font></div><div style="color:rgb(34,34,34);background-color:rgb(255,255,255)"><font size="1"><i>+57 9 0351 15 5472791</i></font></div>
<div style="color:rgb(34,34,34);background-color:rgb(255,255,255)"><font size="1"><i><a href="mailto:fbonafe@fcq.unc.edu.ar" target="_blank">fbonafe@fcq.unc.edu.ar</a></i></font></div></font></span></div>
</div>