<div dir="ltr"><div>Thanks Prof. Peter,</div><div><br></div><div>I got the point now.</div><div><br></div><div>Regards</div><div>K.C. Bhamu<br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px"></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><br></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Aug 17, 2018 at 1:51 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Yes, you can change it, but then you are using NOT what is called in literature optB88-vdW, but the "Bhamu-B88 functional".<br>
<br>
If you want to use what is called "optB88", you need to follow the instructions in the UG.<br>
<br>
Am 17.08.2018 um 10:04 schrieb Dr. K. C. Bhamu:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
aah,<br>
<br>
I got it, yes we can!!<br>
<br>
<br>
thanks<br>
<br>
<br>
<br>
<br>
On Fri, Aug 17, 2018 at 1:29 PM, Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a> <mailto:<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>>> wrote:<br>
<br>
Hii Tran,<br>
<br>
Sorry to interrupt you again,<br>
<br>
I see in UG that I need to modify case.in0 with EX_OPTB88 *EC_LDA<br>
*VX_OPTB88 *VC_LDA*<br>
<br>
I am dealing all other cases with PBE so should I change LDA to PBE<br>
or optB88_vdw is run only with LDA so that I should not change<br>
anything as in above EX/EC/VX/VC?<br>
Page number 116-118 of UG does not say much clear about PBE.<br>
<br>
<br>
<br>
regards<br>
K.C. Bhamu<br>
<br>
On Fri, Aug 17, 2018 at 12:49 AM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a><br>
<mailto:<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.a<wbr>c.at</a>>> wrote:<br>
<br>
Hi,<br>
<br>
The file case.r2v_nlvdw will be generated and used during the<br>
calculation. You don't need to care about it.<br>
<br>
The steps for DOS, band structure and optics are exactly the same<br>
as with usual LDA or GGA.<br>
<br>
The extra computational time due to NLVDW does not depend on<br>
RKMAX or k-mesh. It depends on the size of the unit cell and on<br>
the value of plane-wave expansion cutoff GMAX in case.innlvdw.<br>
<br>
If you don't need to optimize position of atoms in the<br>
unit cell (i.e., no "-min"), then replace "T" by "F" in the<br>
last line of case.innlvdw. This will reduce significantly<br>
the NLVDW computational time.<br>
<br>
F. Tran<br>
<br>
Dear Wien2k users<br>
<br>
I have a few questions for optB88-vdW with Wien2k_18.1.<br>
<br>
<br>
I need to use optB88-vdW for a perovskite structure.<br>
<br>
What I found from the mailing list and UG;<br>
<br>
1. Need two files case.in0 and case.innlvdw to use this<br>
function and can optimize the structure with this NL functional.<br>
2. One should add "–nlvdw" run(sp)_lapw script.<br>
<br>
<br>
Now I have below queries:<br>
<br>
1. It is mentioned to use "case.r2v_nlvdw" file [1], but in<br>
UG nothing is said about this file. If we need to use<br>
case.r2v_nlvdw then how to recall it?<br>
<br>
2. Do we need to treat the step in the same way as we do for<br>
doss, optical and band structure or we need to modify them? If<br>
we need to modify these steps then what are the necessary<br>
changes (x -h xxxx show nothing about -nlvdw for calculating<br>
these<br>
properties)?<br>
<br>
3. How expensive is in comparison to PBE? If I use 12x12x12<br>
mesh for PBE then how much I can reduce the mesh size<br>
(running on<br>
16 processor CPU)?<br>
<br>
<br>
[1]<br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16549.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg16549.html</a><br>
<<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16549.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.a<wbr>t/msg16549.html</a>><br>
<br>
<br>
<br>
Thanks and regards<br>
<br>
K.C. Bhamu<br>
<br>
<br>
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-- <br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
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