<div dir="ltr"><br clear="all"><div class="gmail_extra">Dear Tran,</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">I am not getting "case.r2v_nlvdw" file in case dir even I have a correct case.in0 and case.innlvdw</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">My log file and other information:<br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><div class="gmail_extra"><br></div><div class="gmail_extra">--------------------case.in0----------------------------------------------</div><div class="gmail_extra">TOT EX_OPTB88 EC_LDA VX_OPTB88 VC_LDA (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)<br>NR2V IFFT (R2V)<br> 90 90 90 2.00 1 min IFFT-parameters, enhancement factor, iprint<br>----------------------------------------------------------------------------<br></div><div class="gmail_extra"><br></div><div class="gmail_extra">initialized with</div><div class="gmail_extra"><br></div><div class="gmail_extra">init_lapw -b -vxc 5 -rkmax 7 -numk 1000</div></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">> (min_lapw) options: -j run_lapw -ec 0.0001 -cc 0.001 -p -fc 2 -i 100 -innlvdw<br>Sat Aug 18 02:55:32 IST 2018> (x) dstart -super<br>> (min_lapw) recover inm-file & call job run_lapw -ec 0.0001 -cc 0.001 -p -fc 2 -i 100 -innlvdw<br>> (run_lapw) options: -ec 0.00001 -cc 0.0001 -p -fc 0.05 -i 100 -innlvdw<br>Sat Aug 18 02:55:35 IST 2018> (x) lapw0 -p<br>Sat Aug 18 02:56:02 IST 2018> (x) lapw1 -p<br>Sat Aug 18 02:56:31 IST 2018> (x) lapw2 -p<br>Sat Aug 18 02:56:46 IST 2018> (x) sumpara -d<br>Sat Aug 18 02:56:47 IST 2018> (x) lcore<br>Sat Aug 18 02:56:48 IST 2018> (x) mixer<br>Sat Aug 18 02:56:50 IST 2018> (x) lapw0 -p</div><div class="gmail_extra"><br></div><br><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">Could you please have look and advice me if I am doing any mistake or we may not get case.r2v_nlvdw file?</div><div class="gmail_extra"><br></div><div class="gmail_extra">regards</div><div class="gmail_extra">Bhamu<br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);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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