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<DIV dir=ltr align=left><SPAN class=519535618-04062013><FONT color=#0000ff
size=2 face=Arial>Hi Franco,</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=519535618-04062013><FONT color=#0000ff
size=2 face=Arial></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=519535618-04062013><FONT face=Arial><FONT
color=#0000ff size=2>If you are doing surface then you'd better do Gamma point
only (non-shifted). Also if there are magnetizations at all, you must not
specify tot_magnetization = 0 .</FONT></FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=519535618-04062013><FONT color=#0000ff
size=2 face=Arial></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=519535618-04062013><FONT color=#0000ff
size=2 face=Arial>Try this first. If it doesn't work try using a smaller mix
parameter.</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=519535618-04062013><FONT color=#0000ff
size=2 face=Arial></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=519535618-04062013><FONT color=#0000ff
size=2 face=Arial>fzm</FONT></SPAN></DIV><BR>
<DIV dir=ltr lang=fr class=OutlookMessageHeader align=left>
<HR tabIndex=-1>
<FONT size=2 face=Tahoma><B>De :</B> pw_forum-bounces@pwscf.org
[mailto:pw_forum-bounces@pwscf.org] <B>De la part de</B> Franco
Bonafé<BR><B>Envoyé :</B> 4 juin 2013 14:37<BR><B>À :</B> PWSCF
Forum<BR><B>Objet :</B> Re: [Pw_forum] SCF doesn't converge in charged
supercell<BR></FONT><BR></DIV>
<DIV></DIV>
<DIV dir=ltr>Hi Feng,
<DIV>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>Thanks.</DIV>
<DIV>Franco.</DIV>
<DIV><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
style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex"
class=gmail_quote><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
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<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="BACKGROUND-COLOR: rgb(255,255,255); COLOR: rgb(34,34,34)"><FONT
size=1><I>Chemistry Student</I></FONT></DIV>
<DIV style="BACKGROUND-COLOR: rgb(255,255,255); COLOR: rgb(34,34,34)"><I
style="FONT-SIZE: x-small">Undergrad Research Assistant</I></DIV>
<DIV style="BACKGROUND-COLOR: rgb(255,255,255); COLOR: rgb(34,34,34)"><I><FONT
size=1>Department of Math & Physics</FONT></I></DIV>
<DIV style="BACKGROUND-COLOR: rgb(255,255,255); COLOR: rgb(34,34,34)"><I><FONT
size=1>National University of Córdoba</FONT></I></DIV>
<DIV style="BACKGROUND-COLOR: rgb(255,255,255); COLOR: rgb(34,34,34)"><FONT
size=1><I>Argentina</I></FONT></DIV></DIV>
<DIV style="BACKGROUND-COLOR: rgb(255,255,255); COLOR: rgb(34,34,34)"><FONT
size=1><I><BR></I></FONT></DIV>
<DIV style="BACKGROUND-COLOR: rgb(255,255,255); COLOR: rgb(34,34,34)"><FONT
size=1><I>+57 9 0351 15 5472791</I></FONT></DIV>
<DIV style="BACKGROUND-COLOR: rgb(255,255,255); COLOR: rgb(34,34,34)"><FONT
size=1><I><A href="mailto:fbonafe@fcq.unc.edu.ar"
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