<div dir="ltr">Dear <span style="font-size:12.8000001907349px;white-space:nowrap">Ari P Seitsonen, </span><div><span style="font-size:12.8000001907349px;white-space:nowrap"><br></span></div><div><span style="font-size:12.8000001907349px;white-space:nowrap">I didnt know that </span><span style="font-size:12.8000001907349px">mixing_mode='local-TF' effect </span><span style="font-size:12.8000001907349px">initial magnetic moments. thanks for this. By the way, Do you know about e field configuration? for example, for slab + molecule systems whose atomic positions are in 0.5 and 0.65 along z direction , respectively, what must values of the </span><span style="font-size:12.8000001907349px"> emaxpos and </span><span style="font-size:12.8000001907349px">eopreg be? </span><div><span style="font-size:12.8000001907349px;white-space:nowrap"><br></span></div><div><div style="font-size:12.8000001907349px">Bests</div></div></div><div style="font-size:12.8000001907349px">Bahadir</div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-08-05 10:59 GMT+03:00 Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Ben Liew,<br>
<br>
Without looking at the structure itself, adding to the previous comment about the algorithm for mixing, you have not really given any initial magnetic moments even if you have 'nspin = 2': The 'starting_magnetization(1) = 0.0' does not give any preferential spin ordering. Do you know something about this, is the system expected to be ferromagnetic, antiferromagnetic, ...?<br>
<br>
Tiny issues, I usually do the first calculation without the surface dipole as it makes the convergence always a bit trickier; and your<br>
'B ~= 2 * A', but you give the same number of k points in both directions. (I usually tend to use smearing schemes where the occupations are guaranteed to be in the physical range of [0:1], but this is just a personal preference and should thus be ignored)<br>
<br>
Greetings,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<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/" rel="noreferrer" 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 Wed, 5 Aug 2015, ben liew wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear PWSCF users,<br>
<br>
Hi, I am a new user of Pwscf. I am working on slab calculation for pyrolusite MnO2 (110) surface with 3 atomic layers calculation and fixed bottom 2 layers and only top atomic<br>
layer is allowed to be relaxed. I have also include the dipole correction for the calculation to counteract with the interaction between slabs. However, my calculation doesn't<br>
seems to be converged as the scf accuracy is not decreasing over each iteration. Below is the estimated scf accuracy after hundreds of iterations, it is not converging <br>
<br>
estimated scf accuracy < 373.64728976 Ry<br>
estimated scf accuracy < 106.52177156 Ry<br>
estimated scf accuracy < 96.97567125 Ry<br>
estimated scf accuracy < 207.03807187 Ry<br>
estimated scf accuracy < <a href="tel:132.53045831" value="+13253045831" target="_blank">132.53045831</a> Ry<br>
estimated scf accuracy < 77.19101827 Ry<br>
estimated scf accuracy < 112.41885075 Ry<br>
estimated scf accuracy < 93.27430429 Ry<br>
estimated scf accuracy < 116.68049786 Ry<br>
estimated scf accuracy < 587.09711027 Ry<br>
estimated scf accuracy < 374.45312501 Ry<br>
estimated scf accuracy < 106.89811469 Ry<br>
estimated scf accuracy < 96.84898888 Ry<br>
estimated scf accuracy < 207.83006869 Ry<br>
estimated scf accuracy < 132.74588293 Ry<br>
estimated scf accuracy < <a href="tel:77.09445200" value="+17709445200" target="_blank">77.09445200</a> Ry<br>
estimated scf accuracy < 112.41688597 Ry<br>
estimated scf accuracy < 93.57796273 Ry<br>
estimated scf accuracy < 116.25663912 Ry<br>
estimated scf accuracy < 587.39968959 Ry<br>
estimated scf accuracy < 374.91438307 Ry<br>
estimated scf accuracy < 106.71641516 Ry<br>
estimated scf accuracy < 96.75392736 Ry<br>
<br>
I have include my input file as followed. Can anyone tell me is that any problem with my input file? <br>
<br>
&control<br>
calculation = 'relax'<br>
tstress=.true.<br>
tprnfor=.true.<br>
pseudo_dir='/home/ben/Downloads/espresso-5.1.2/pseudo'<br>
outdir='./vc3'<br>
prefix='pyrolusite'<br>
tefield=.true.<br>
dipfield=.true.<br>
/<br>
&system<br>
ibrav=8,<br>
A=2.8563, B=6.2199, C=20.0<br>
nat=18, ntyp=2,<br>
starting_magnetization(1)=0.0<br>
nspin=2<br>
ecutwfc=37.0<br>
ecutrho=250.0<br>
occupations='smearing'<br>
smearing='m-v'<br>
degauss=0.01<br>
edir=3<br>
emaxpos=0.5<br>
eopreg=0.1<br>
eamp=0.001<br>
/<br>
&electrons<br>
electron_maxstep=500<br>
conv_thr=1.0d-6<br>
mixing_beta=0.7<br>
/<br>
&ions<br>
ion_dynamics='bfgs'<br>
/<br>
ATOMIC_SPECIES<br>
Mn 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
O 15.9994 O.pbe-kjpaw.UPF<br>
ATOMIC_POSITIONS (angstrom)<br>
O 1.428129 <a href="tel:3.109734" value="+13109734" target="_blank">3.109734</a> 0.000000 0 0 0<br>
O 1.428129 0.000241 0.652526 0 0 0<br>
Mn 1.428129 <a href="tel:3.109896" value="+13109896" target="_blank">3.109896</a> 1.883398 0 0 0<br>
O 0.000000 1.885646 1.883398 0 0 0<br>
O 0.000000 4.334118 1.883398 0 0 0<br>
Mn 0.000000 0.000062 1.883398 0 0 0<br>
O 0.000000 5.014614 4.987475 0 0 0<br>
O 0.000000 1.205401 4.987475 0 0 0<br>
Mn 0.000000 <a href="tel:3.109816" value="+13109816" target="_blank">3.109816</a> 4.987475 0 0 0<br>
Mn 1.428129 0.000027 4.987475 0 0 0<br>
O 1.428129 <a href="tel:3.109734" value="+13109734" target="_blank">3.109734</a> 3.767387 0 0 0<br>
O 1.428129 0.000241 3.114269 0 0 0<br>
O 1.428129 <a href="tel:3.109734" value="+13109734" target="_blank">3.109734</a> 6.207560<br>
O 1.428129 0.000241 6.860698<br>
Mn 1.428129 <a href="tel:3.109896" value="+13109896" target="_blank">3.109896</a> 8.091569<br>
O 0.000000 1.885646 8.091569<br>
O 0.000000 4.334118 8.091569<br>
Mn 0.000000 0.000062 8.091569<br>
K_POINTS (automatic)<br>
5 5 1 0 0 0<br>
<br>
Your comments and suggestion is much appreciated.Thank you.<br>
<br>
<br>
Best Regards,<br>
Ben Liew<br>
Ph.D Student<br>
Fuel Cell Institute,<br>
The National University of Malaysia,<br>
43600 Bangi,<br>
Selangor, Malaysia.<br>
Contact no. : <a href="tel:%2B6016%20552%200878" value="+60165520878" target="_blank">+6016 552 0878</a><br>
Email : <a href="mailto:liewkienben@gmail.com" target="_blank">liewkienben@gmail.com</a><br>
<br>
</blockquote>
</div></div><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br></div>