<div dir="ltr"><div class="gmail_default" style=""><font face="times new roman, serif">Dear <span style="color:rgb(34,34,34);font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">stefano,</span></font></div><div class="gmail_default" style=""><font face="times new roman, serif"><span style="color:rgb(34,34,34);font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br></span></font></div><div class="gmail_default" style=""><font face="times new roman, serif"><span style="color:rgb(34,34,34);font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Thank you for your reply. Yes the energy is decreasing but I aborted the run after 14 scf cycles. I will repeat the run with the norm conserving potential and wait until it finish.</span></font></div><div class="gmail_default" style=""><font face="times new roman, serif"><span style="color:rgb(34,34,34);font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br></span></font></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="rtl"><div dir="ltr"><font color="#000000" face="georgia,serif">Best Regards,</font></div><div dir="ltr"><font color="#000000" face="georgia,serif">Hind </font></div><div dir="ltr"><font color="#000000" face="georgia,serif">Lecturer</font></div><div dir="ltr"><font color="#000000" face="georgia,serif">IT department</font></div><div dir="ltr"><font color="#000000" face="georgia,serif">King Abdulaziz University</font></div></div></div></div></div>
<br><div class="gmail_quote">On Sun, Feb 18, 2018 at 10:12 AM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 .8ex;border-left:1px #ccc solid;border-right:1px #ccc solid;padding-left:1ex;padding-right:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<p><tt>is the energy decreasing ? if so the relaxation is not yet
finished.</tt></p>
<p><tt>stefano</tt><br>
</p><div><div class="h5">
<br>
<div class="m_-250752419712071969moz-cite-prefix">On 18/02/2018 02:55, Hind Almisbahi
wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<div dir="ltr">
<div style="font-family:arial,helvetica,sans-serif;font-size:large">
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">Dear
experts of quantum espresso,</p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">I
am doing relaxation and the problem is that the total force
is decreasing
until the 4<sup>th</sup> scf, then start to increase
gradually. The system does
not converge. Actually, I need to calculate the band
structure and see the band
gap of Armchair graphene ribbon. The ribbon width is
composed of 17 carbon
atoms (N=3p+2 family), so it is metallic. I have one unit
cell of the ribbon. I read in this mailing list many useful
discussions about suitable input for metallic systems and I
followed them as I
understand. The version of quantum espresso is 6.1.<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">I
tried many options of the input script but all the runs
have the same problem, total force is decreasing until the 4<sup>th</sup>
scf
then start to increase gradually. This is a complete version
of my input:<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span> </span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">&CONTROL<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>calculation='relax',<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>outdir='.\Work',<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>prefix='Arm17',<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>pseudo_dir='C:\qe-6.1\pseudo',<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>verbosity='high',<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>etot_conv_thr=
1.0D-3,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>forc_conv_thr=1.0d-2,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">/<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">&SYSTEM<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>ibrav=8,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>a=41.1089d0,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>b=4.26258d0,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>c=20.0d0,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>nat=34,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>ntyp=1,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>ecutwfc=65,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>ecutrho=520,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>nbnd=76 <span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>occupations='smearing',<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>smearing='marzari-vanderbilt',<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>degauss=0.001d0,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">/<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span> </span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">&ELECTRONS<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>conv_thr=1d-06,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>mixing_beta=0.7d0,<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>mixing_mode='local-TF'<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>mixing_ndim=12<span> </span><span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>diagonalization='cg'<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">/<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span> </span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">&IONS<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">/<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span> </span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">ATOMIC_SPECIES<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C 12.010700d0
C.pbe-rrkjus.UPF<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span> </span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">ATOMIC_POSITIONS
{crystal}<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.0336555229d0<span> </span>0.6666666956d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.0919486003d0<span> </span>0.8333333913d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.0336555229d0<span> </span>0.3333333044d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.1502416777d0<span> </span>0.6666666956d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.2085347551d0<span> </span>0.8333333913d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.0919486003d0<span> </span>0.1666666087d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.1502416777d0<span> </span>0.3333333044d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.2668277852d0<span> </span>0.6666666956d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.3251206731d0<span> </span>0.8333333913d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.2085347551d0<span> </span>0.1666666087d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.2668277852d0<span> </span>0.3333333044d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.3834141768d0<span> </span>0.6666666956d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.4417072068d0<span> </span>0.8333333913d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.3251206731d0<span> </span>0.1666666087d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.3834141768d0<span> </span>0.3333333044d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.5000002369d0<span> </span>0.6666666956d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.5582932669d0<span> </span>0.8333333913d0<span>
</span><span> </span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.4417072068d0<span> </span>0.1666666087d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.5000002369d0<span> </span>0.3333333044d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.6165862969d0<span> </span>0.6666666956d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.6748793269d0<span> </span>0.8333333913d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.5582932669d0<span> </span>0.1666666087d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.6165862969d0<span> </span>0.3333333044d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.7331723570d0<span> </span>0.6666666956d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.7914653870d0<span> </span>0.8333333913d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.6748793269d0<span> </span>0.1666666087d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.7331723570d0<span> </span>0.3333333044d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.8497584170d0<span> </span>0.6666666956d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.9080514470d0<span> </span>0.8333333913d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.7914653870d0<span> </span>0.1666666087d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.8497584170d0<span> </span>0.3333333044d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.9663444771d0<span> </span>0.6666666956d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.9080514470d0<span> </span>0.1666666087d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span>
</span>C<span> </span>0.9663444771d0<span> </span>0.3333333044d0<span>
</span>0.5000000000d0<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span> </span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">K_POINTS
{automatic}<span></span></p>
<p class="m_-250752419712071969gmail-MsoListParagraph" style="margin:0cm 0cm 8pt 23.4pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span><span>1<span>
</span></span></span><span dir="LTR"></span>50 <span> </span>1
<span> </span>0 <span> </span>0 <span> </span>0 <span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span> </span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">These
are some of the many options that I have explored:<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">The
above potential is ultrasoft, I used also norm
conserving (C.pbe-mt_gipaw.UPF). <span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">Smearing:
I used methfessel-paxton and marzari-vanderbilt<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">Degause:
I used 0.01 and 0.001<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">mixing_beta:
I used 0.1 and 0.7<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">mixing_mode:
I used local-TF and TF<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">mixing_ndim:
I used 8 and 12 <span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">diagonalization:
I used cg and david<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">ecutwfc:
I used 65 and 75<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">ecutrho:
with norm conserving (ecutwfc*4 and ecutwfc*10),
with ultrasoft (ecutwfc*8)<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">nbnd=76
(I have 34 atoms, so 136 valence electrons which
need 68 bands, because it is metallic I added 8 extra bands)<span></span></p>
<br clear="all">
</div>
<div style="font-family:arial,helvetica,sans-serif;font-size:large">
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">Previously
I have successfully calculated the band structure
and band gap of semiconductor ribbon but I could not do the
calculation of
metallic ribbon. I appreciate any help to solve my problem,
why the forces
always increase after the 4<sup>th</sup> scf?</p>
</div>
<div style="font-family:arial,helvetica,sans-serif;font-size:large"><br>
</div>
<div>
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<div dir="ltr"><font color="#000000" face="georgia,serif">
<div style="font-family:arial,helvetica,sans-serif;font-size:large;display:inline">
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">Best
Regards,<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">Hind
<span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">Lecturer, <span style="font-size:12pt">IT department</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif"><span></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;line-height:107%;font-size:12pt;font-family:Calibri,sans-serif">King
Abdulaziz University<span></span></p>
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