Sorry , my mistake 'again' I wrote bad units I'm using :<br><br>1V/nm = 0.0019447 [au] (Input for espresso)<br>with this the convergence is ok.<br><br>When i increase the electric field to (using previous charge density)<br>
<br>3V/nm = 0.00583431 [au]<br><br>The convergence energy present the jumps.<br> total energy = -261.46819272 Ry<br>
total energy = -261.46815798 Ry<br>
total energy = -261.46816720 Ry<br>
total energy = -261.46260676 Ry<br>
total energy = -261.37365516 Ry<br>
total energy = -261.46820680 Ry<br>
total energy = -261.46821935 Ry<br>
total energy = -261.46807352 Ry<br>
total energy = -261.46825528 Ry<br>
total energy = -261.46820900 Ry<br>
total energy = -261.46803348 Ry<br><br>I'm using as reference the paper of Sanchez (Molecular Physics, 102: 9, 1045-1055). In this study they use from 0 to 2 ev/A (this units are right now)<br><br>
Any hint I really appreciate it,<br><br>Thanks in advance<br>Joaquin Peralta<br><br><div class="gmail_quote">On Thu, Sep 2, 2010 at 8:44 AM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">1 eV/A is a already a Huge electric field...<br>
how thick is your slab ? how many eV is the potential drop from one side to the other ? is that a reasonable situation ?<br>
stefano<div><div></div><div class="h5"><br>
<br>
Quoting joaquin peralta <<a href="mailto:jperaltac@gmail.com" target="_blank">jperaltac@gmail.com</a>>:<br>
<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Thanks, i obtain more fast convergence for 1V/A, but ...<br>
<br>
If I use the previous results from 1V/A in order to calculate an increase in<br>
the Field i obtain fluctuation in the energy.<br>
<br>
total energy = -261.46819272 Ry<br>
total energy = -261.46815798 Ry<br>
total energy = -261.46816720 Ry<br>
total energy = -261.46260676 Ry<br>
total energy = -261.37365516 Ry<br>
total energy = -261.46820680 Ry<br>
total energy = -261.46821935 Ry<br>
total energy = -261.46807352 Ry<br>
total energy = -261.46825528 Ry<br>
total energy = -261.46820900 Ry<br>
total energy = -261.46803348 Ry<br>
<br>
for my case, is recommendable reduce the precision by default of the energy<br>
convergence from 1D-4 to 1D-3? i mean with 3 decimal is good for me, but i<br>
don't know if a similar scheme happen at different electric field.<br>
<br>
Best Regards<br>
Joaquín Peralta<br>
<br>
On Tue, Aug 31, 2010 at 1:59 AM, Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si" target="_blank">tone.kokalj@ijs.si</a>> wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
On Mon, 2010-08-30 at 14:43 -0500, joaquin peralta wrote:<br>
><br>
> Sorry, I have now a slab put in the middle of the cell in the Z axis,<br>
> from z=32 to z=50 (maximum).<br>
<br>
I see. If the slab is located in the middle of the cell (i.e. at 0.5 in<br>
crystal units) then the dipole layer at 0.0 is OK!<br>
<br>
In this case here is the suggestion:<br>
Your 1 V/Angs is rather strong field. First perform SCF with lower field<br>
or no field (what Paolo suggested) and then use that as an input guess.<br>
<br>
Regards, Tone<br>
<br>
--<br>
Anton Kokalj<br>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia<br>
(tel: +386-1-477-3523 // fax:+386-1-477-3822)<br>
<br>
Please, if possible, avoid sending me Word or PowerPoint attachments.<br>
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