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<DIV dir=ltr align=left><SPAN class=805072021-23012014><FONT color=#0000ff
size=2 face=Arial>if it is magnetic, you'd better use spin polarized setup. --
this is all i can say for now.</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=805072021-23012014><FONT color=#0000ff
size=2 face=Arial>also, you are the only one that is concerned about
it!</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=805072021-23012014><FONT color=#0000ff
size=2 face=Arial>did you change the source code of QE in order to make the
maximum allowed value of electron_maxstep to be more than
100?</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=805072021-23012014><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> Heng
Luo<BR><B>Envoyé :</B> 23 janvier 2014 16:05<BR><B>À :</B>
pw_forum@pwscf.org<BR><B>Objet :</B> [Pw_forum] Question on
SCF<BR></FONT><BR></DIV>
<DIV></DIV>
<DIV dir=ltr>To whom it concerns,<BR clear=all>
<DIV><BR></DIV>
<DIV>I am trying to use QuantumEspresso to do some geometry optimization
calculations. But my self-consistency does not converge. I have tried your ideas
in the official site, but it is still not working. Can you give me some
suggestion?</DIV>
<DIV><BR></DIV>
<DIV>Here is my input data:</DIV>
<DIV><BR></DIV>
<DIV>
<P>&control</P>
<P> calculation = 'vc-relax'</P>
<P> pseudo_dir =
'/home/frankhen/espresso/pseudo/'</P>
<P> restart_mode = 'from_scratch'</P>
<P> prefix = 'sto',</P>
<P> verbosity = 'high',</P>
<P>/</P>
<P>&system</P>
<P> ibrav = 0</P>
<P> celldm(1) = 0</P>
<P> nat = 39,</P>
<P> ntyp = 5,</P>
<P> ecutwfc = 25.0,</P>
<P> ecutrho = 250.0,</P>
<P> occupations = 'smearing',</P>
<P> degauss = 0.05,</P>
<P>/</P>
<P>&electrons</P>
<P> conv_thr = 1.D-4,</P>
<P> electron_maxstep = 10000,</P>
<P> mixing_beta = 0.3,</P>
<P> diagonalization = 'cg',</P>
<P>/</P>
<P>&ions</P>
<P>/</P>
<P>&CELL</P>
<P> cell_dynamics = 'damp-w' ,</P>
<P> press = 0.00 ,</P>
<P> wmass = 0.00700000</P>
<P> /</P>
<P>ATOMIC_SPECIES</P>
<P> Fe 55.85 Fe.pbe-sp-van_ak.UPF</P>
<P> Co 58.93 Co.pbe-sp-van.UPF</P>
<P> La 138.91 La.pbe-nsp-van.UPF</P>
<P> Sr 87.62 Sr.pbe-nsp-van.UPF</P>
<P> O 15.9994 O.pbe-van_ak.UPF</P>
<P>ATOMIC_POSITIONS</P>
<P>Fe 0.5 0 0 1 1 1</P>
<P>Fe 0 0.5 0 1 1 1</P>
<P>Fe 0 0 0.5 1 1 1</P>
<P>Fe 0 0.5 0.5 1 1 1</P>
<P>Fe 0.5 0 0.5 1 1 1</P>
<P>Fe 0.5 0.5 0 1 1 1</P>
<P>Co 0 0 0 1 1 1</P>
<P>Co 0.5 0.5 0.5 1 1 1</P>
<P>La 0.25 0.25 0.25 1 1 1</P>
<P>La 0.25 0.75 0.25 1 1 1</P>
<P>La 0.25 0.25 0.75 1 1 1</P>
<P>La 0.75 0.25 0.75 1 1 1</P>
<P>La 0.75 0.75 0.25 1 1 1</P>
<P>La 0.75 0.75 0.75 1 1 1</P>
<P>Sr 0.75 0.25 0.25 1 1 1</P>
<P>Sr 0.25 0.75 0.75 1 1 1</P>
<P>O 0 0.25 0 1 1 1</P>
<P>O 0 0 0.25 1 1 1</P>
<P>O 0.75 0 0 1 1 1</P>
<P>O 0.5 0.25 0 1 1 1</P>
<P>O 0.5 0 0.25 1 1 1</P>
<P>O 0.25 0.5 0 1 1 1</P>
<P>O 0 0.75 0 1 1 1</P>
<P>O 0 0.5 0.25 1 1 1</P>
<P>O 0.25 0 0.5 1 1 1</P>
<P>O 0 0.25 0.5 1 1 1</P>
<P>O 0 0 0.75 1 1 1</P>
<P>O 0.25 0.5 0.5 1 1 1</P>
<P>O 0 0.75 0.5 1 1 1</P>
<P>O 0 0.5 0.75 1 1 1</P>
<P>O 0.75 0 0.5 1 1 1</P>
<P>O 0.5 0.25 0.5 1 1 1</P>
<P>O 0.5 0 0.75 1 1 1</P>
<P>O 0.75 0.5 0 1 1 1</P>
<P>O 0.5 0.75 0 1 1 1</P>
<P>O 0.5 0.5 0.25 1 1 1</P>
<P>O 0.75 0.5 0.5 1 1 1</P>
<P>O 0.5 0.75 0.5 1 1 1</P>
<P>O 0.5 0.5 0.75 1 1 1</P>
<P>K_POINTS {automatic}</P>
<P> 2 2 2 0 0 0</P>
<P>CELL_PARAMETERS {angstrom}</P>
<P>14.74 0.0 0.0</P>
<P>0.0 14.74 0.0</P>
<P>0.0 0.0 14.74</P>
<P></P>
<P><BR></P>
<P>Sincerely,</P>
<P>Heng</P></DIV>
<DIV><BR></DIV>-- <BR>
<DIV dir=ltr>Heng Luo
<DIV>Ph.D candidate</DIV>
<DIV>Department of Mechanical Engineering</DIV>
<DIV>15 Saint Mary's Street, Room 122</DIV>
<DIV>Brookline, Ma 02446</DIV>
<DIV>Boston University</DIV>
<DIV><BR></DIV>
<DIV>Office: 617-353-8469</DIV></DIV></DIV></BODY></HTML>