<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thank you, that solved my problem. I had tried the ABC alpha,beta, gama deffinition of the unit cell before and I misread the help text and input them in bohr. oops.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Dan R</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 15, 2015 at 2:03 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Dan,<br>
<br>
Bulk? If I see correctly, the axis between the supposed-layers is 5.972 Bohr * 24.472 = HUGE. I would recommend you to check the value of 'celldm(3)' for the beginning.<br>
<br>
I also suggest to use 'a' and 'c' instead of celldm({1,3}) if you want to work in Ångströms.<br>
<br>
Greetings from Montrouge,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<u></u>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<u></u>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : <a href="tel:%2B33%20789%2037%2024%2025" value="+33789372425" target="_blank">+33 789 37 24 25</a> (CH) : <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935" target="_blank">+41 79 71 90 935</a><div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Thu, 15 Jan 2015, Dan Rubin wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I am just starting to use this software so i have undoubtedly made a simple<br>
mistake, however I cannot seem to get SCF convergence after 100 itterations.<br>
Here is the input file I am using:<br>
<br>
&CONTROL<br>
title = MoS2_relax ,<br>
calculation = 'relax' ,<br>
wf_collect = .true. ,<br>
outdir = '/home/users/drubin/MoS2/temp/<u></u>' ,<br>
wfcdir = '/home/users/drubin/MoS2/cpu_<u></u>temp/' ,<br>
pseudo_dir = '/home/users/drubin/MoS2/<u></u>pseudo/' ,<br>
prefix = 'MoS2_relax' ,<br>
verbosity = 'high' ,<br>
tprnfor = .true. ,<br>
/<br>
&SYSTEM<br>
ibrav = 4,<br>
celldm(1) = 5.972,<br>
celldm(3) = 24.472,<br>
nat = 6,<br>
ntyp = 2,<br>
ecutwfc = 48 ,<br>
ecutrho = 407 ,<br>
exxdiv_treatment = 'gygi-baldereschi' ,<br>
/<br>
&ELECTRONS<br>
diagonalization = 'david' ,<br>
diago_david_ndim = 8,<br>
/<br>
&IONS<br>
/<br>
ATOMIC_SPECIES<br>
Mo 95.96000 Mo.pbe-spn-kjpaw_psl.0.2.UPF<br>
S 32.06600 S.pbe-n-kjpaw_psl.0.1.UPF<br>
ATOMIC_POSITIONS crystal<br>
Mo 0.333333300 0.666666700 0.250000000<br>
Mo 0.666666700 0.333333333 0.750000000<br>
S 0.666666700 0.333333333 0.121000000<br>
S 0.333333333 0.666666700 0.878999999<br>
S 0.333333333 0.666666700 0.620999990<br>
S 0.666666700 0.333333333 0.379000000<br>
K_POINTS automatic<br>
3 3 3 1 1 1<br>
<br>
<br>
Any help is greatly appreciated. <br>
<br>
Dan R.<br>
<br>
</blockquote>
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