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Dear Rajesh,
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<div>Yes, AA is angstrom. Currently you can not use vc-relax. You can do a geometry optimization with fixed cell so you can use $B!H(Brelax". Regarding the positive total energy, first, you should try the ESM_example calculations and compare the results with the
reference results. Did you get reasonable results? If yes, I can not understand the origin of your problem now.</div>
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<div>Best regards,</div>
<div>Minoru</div>
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<div style="font-family: Helvetica; font-size: 12px;">--------------------------------------------------------------------------------------------------------</div>
<div style="font-family: Helvetica; font-size: 12px;">Minoru Otani</div>
<div style="font-family: Helvetica; font-size: 12px;">National Institute of Advanced Industrial Science and Technology</div>
<div style="font-family: Helvetica; font-size: 12px;">Research Centre for Computational Design of Advanced Functional Materials</div>
<div style="font-family: Helvetica; font-size: 12px;">email : <a href="mailto:minoru.otani@aist.go.jp">minoru.otani@aist.go.jp</a><br>
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<blockquote type="cite">
<div>On Jul 26, 2017, at 21:14, Rajesh <creativeidleminds@gmail.com> wrote:</div>
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<div dir="ltr" class="">Dear <span class="" style="font-size:12.8px">Minoru,</span>
<div class=""><span class="" style="font-size:12.8px">Thanks for quick response. Here AA=angstrom?? I tried esm method in vc-relax calculations with two boundary conditions</span></div>
<div class=""><span class="" style="font-size:12.8px">1. pbc and 2. bc1.</span></div>
<div class=""><span class="" style="font-size:12.8px"><br class="">
</span></div>
<div class=""><span class="" style="font-size:12.8px">For pbc conditions the energy comes out too be negative but for bc1 it was positive ( with no esm_w value). Energy of solids is always negative. So where I am wrong?</span></div>
<div class=""><span class="" style="font-size:12.8px"><br class="">
</span></div>
<div class=""><span class="" style="font-size:12.8px"><br class="">
</span></div>
<div class=""><span class="" style="font-size:12.8px">Thanks.</span></div>
<div class=""><span class="" style="font-size:12.8px"><br class="">
</span></div>
<div class=""><span class="" style="font-size:12.8px">Rajesh</span></div>
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<div class="gmail_extra"><br class="">
<div class="gmail_quote">On Wed, Jul 26, 2017 at 5:32 PM, $BBgC+<B(B <span dir="ltr" class="">
<<a href="mailto:minoru.otani@aist.go.jp" target="_blank" class="">minoru.otani@aist.go.jp</a>></span> wrote:<br class="">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex; border-left:1px #ccc solid; padding-left:1ex">
Dear Rajesh,<br class="">
<br class="">
I can not fully understand your configuration. But let me suppose you have a single graphene<br class="">
sheet in a calculation cell with 15AA vacuum on both sides.<br class="">
<br class="">
L_z = 15AA + graphene sheet (0 AA) + 15AA = 30 AA<br class="">
The graphene sheet is located at z=0.<br class="">
<br class="">
For bc1 calculation, you do not need to use esm_w. For bc2 or bc3, if you want to put ESM(metal) electrode at the position of z= +/- 15AA (for bc2) or z= +15AA (for bc3), esm_w = 0.0. The esm_w specifies the offset value of the ESM(metal) electrode position
from the cell edge (z=+/- L_z/2). Thus, if you want to put the electrode on z= + 18AA, the esm_w must be 3AA.<br class="">
<br class="">
Best regards,<br class="">
Minoru<br class="">
______________________________<wbr class="">__________<br class="">
From: <a href="mailto:pw_forum-bounces@pwscf.org" class="">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org" class="">pw_forum-bounces@pwscf.org</a>> on behalf of Rajesh <<a href="mailto:creativeidleminds@gmail.com" class="">creativeidleminds@gmail.com</a>><br class="">
Sent: Wednesday, July 26, 2017 8:34:20 PM<br class="">
To: PWSCF Forum<br class="">
Subject: [Pw_forum] ESM method<br class="">
<div class="">
<div class="h5"><br class="">
Dear Users,<br class="">
<br class="">
in the manual I find this "ESM region begins at z = +/- [L_z/2 + esm_w]". Suppose I have graphene sheet of with 3.33Angstrom as its thickness and I want to apply a 15Angstrom vacuum on both sides of the sheet. What are z and L_z/2 here?? is L_z/2=3.33A?? and
Then what will be the value of position offset esm_w?? is esm_w=15angstrom?? and z=3.33+15+15=33.3 Angstrom? Please explain.<br class="">
<br class="">
<br class="">
Thank you.<br class="">
<br class="">
<br class="">
<br class="">
Rajesh<br class="">
<br class="">
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