<div dir="ltr">Dear <span style="font-size:13px">Ari Paavo Seitsonen</span><div><span style="font-size:13px"><br></span></div><div><span style="font-size:13px">Thanks for your useful help. I have done the same calculation with PAW PPs and it works well. I was trying to compare the results for different PPs. </span></div><div><span style="font-size:13px">The total energy converges as following:</span></div><div><div><br></div><div>100.out:! total energy = -304.89142686 Ry</div><div>110.out:! total energy = -306.50366201 Ry</div><div>120.out:! total energy = -307.43570677 Ry</div><div>130.out:! total energy = -307.95403074 Ry</div><div>140.out:! total energy = -308.24111628 Ry</div><div>150.out:! total energy = -308.40041680 Ry<br></div><div>160.out:! total energy = -308.48642232 Ry<br></div><div>170.out:! total energy = -308.53269562 Ry<br></div><div>175.out:! total energy = -308.54709116 Ry</div><div style="font-size:13px"><br></div></div><div><span style="font-size:13px">I am worry about choosing such a high ecutwfc for the system. Does it make any trouble in calculations except </span>prolonging them?</div><div> </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jan 25, 2015 at 12:35 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 Seyed Mojtaba Rezaei Sani,<br>
<br>
I would assume the Cu-HTH-pseudo potential to require a cut-off energy higher than 100 Ry, they are quite hard ones. If you are able to use the PAW method, you can find the data sets for example in the PSlibrary of Andrea Dal Corso, <a href="http://qe-forge.org/gf/project/pslibrary/" target="_blank">http://qe-forge.org/gf/<u></u>project/pslibrary/</a> .<br>
<br>
Greetings from Trieste,<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) : +33 789 37 24 25 (CH) : +41 79 71 90 935<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Sun, 25 Jan 2015, Seyed Mojtaba Rezaei Sani wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all<br>
I was performing an optimizing calculation for the kinetic energy cutoff of wavefunctions expansion for Cu3N compound with a cubic structure using<br>
QE v.5.1.<br>
Results don't show any convergence neither in total energies nor in differences.<br>
Here is the table for the calculation result<br>
<br>
25.out:! total energy = -224.54499924 Ry<br>
30.out:! total energy = -231.56190061 Ry<br>
35.out:! total energy = -239.33860506 Ry<br>
40.out:! total energy = -247.75926085 Ry<br>
45.out:! total energy = -256.35103303 Ry<br>
50.out:! total energy = -264.81580643 Ry<br>
55.out:! total energy = -272.59279950 Ry<br>
60.out:! total energy = -279.38896704 Ry<br>
<br>
I chose these PPs:<br>
<br>
Cu.pbe-d-hgh.UPF<br>
N.pbe-hgh.UPF<br>
<br>
and this an input file:<br>
<br>
&CONTROL<br>
calculation = 'scf'<br>
verbosity = 'high'<br>
restart_mode = 'from_scratch'<br>
wf_collect = .TRUE.<br>
nstep = 100 <br>
tstress = .TRUE.<br>
tprnfor = .TRUE.<br>
outdir = './tmp'<br>
prefix = 'Cu3N' <br>
etot_conv_thr = 0.0001<br>
forc_conv_thr = 0.0001<br>
pseudo_dir = '/home/rezaei/work/cu_<u></u>pnictide/pseudo'<br>
/<br>
&SYSTEM<br>
ibrav = 1<br>
celldm(1) = 7.217<br>
nat = 4<br>
ntyp = 2<br>
ecutwfc = 25<br>
ecutrho = 100.0<br>
occupations = 'smearing'<br>
degauss = 0.02D0<br>
smearing = 'mv'<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 100<br>
conv_thr = 1.0d-6<br>
mixing_mode = 'TF'<br>
mixing_beta = 0.7D0<br>
diagonalization = 'cg'<br>
/<br>
ATOMIC_SPECIES<br>
Cu 63.5460 Cu.pbe-d-hgh.UPF<br>
N 14.0067 N.pbe-hgh.UPF<br>
ATOMIC_POSITIONS {alat}<br>
N 0.000000000 0.000000000 0.000000000<br>
Cu 0.000000000 0.500000000 0.000000000<br>
Cu 0.500000000 0.000000000 0.000000000<br>
Cu 0.000000000 0.000000000 0.500000000<br>
K_POINTS {automatic}<br>
10 10 10 1 1 1<br>
<br>
I appreciate any help in advance.<br>
<br>
Best regards,<br>
<br>
--<br>
Seyed Mojtaba Rezaei Sani<br>
<br>
Institute for Research in Fundamental Sciences (IPM)<br>
School of Nano-Science<br>
Shahid Farbin Alley<br>
Shahid Lavasani st<br>
P.O. Box 19395-5531<br>
Tehran, Iran<br>
Tel: +98 21 2310 (3069)<br>
<br>
</blockquote>
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School of Nano-Science<br><font><span>Shahid Farbin Alley<br>
Shahid Lavasani st</span></font><br><font><span><font><span>P.O. Box 19395-5531<br></span></font>Tehran, Iran<br></span></font>Tel: +98 21 2310 (3069)<br></span></font></span></div></div>
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