<div dir="ltr">Dear Prof. Tran,<br><div> The files case.klist_ibz and case.klist_fbz contains only one-k -point & the calculation is running properly.</div><div><br></div><div>Thank you so much for your advice.</div><div><br></div><div>with regards, </div><div> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 1 Oct 2021 at 12:57, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">To be sure that the files related to the k-mesh are ok, generate them again with the<br>
command "run_kgenhf_lapw". Choose 1 k-point to make the test calculation faster.<br>
The files case.klist_ibz and case.klist_fbz should be the same and list only one-k -point.<br>
Importantly, execute "save_lapw" and "clean_lapw" before starting the calculation.<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>><br>
Sent: Friday, October 1, 2021 5:56 AM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] Query about HSE06<br>
<br>
case.klist_ibz is showing 8 k points......<br>
<br>
On Fri, 1 Oct 2021 at 09:13, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a><mailto:<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>> wrote:<br>
Dear Sir,<br>
I have set the k points now as below,<br>
nx =2 ny=2 nz=2<br>
nx=1 ny=1 nz =1<br>
<br>
It shows case.ibz= 1 1 1 (is that mean that 1 k point has been set?)<br>
<br>
However with this configuration, it is already 8 hrs have been passed but still the first cycle is running<br>
<br>
> hf -dn -mode1 -redklist -c (06:37:58) > hf -up -mode1 -redklist -c (23:36:09) 74387.7u 11868.6s 7:01:48.51 340.8% 0+0k 1958760+330448io 46pf+0w<br>
> lcore -dn (23:36:07) 2.1u 0.0s 0:02.23 96.8% 0+0k 40+26064io 0pf+0w<br>
> lcore -up (23:36:05) 1.4u 0.0s 0:01.77 84.7% 0+0k 82840+26064io 1pf+0w<br>
> lapw2 -dn -c (23:34:50) 121.8u 72.7s 1:14.66 260.5% 0+0k 364152+125984io 0pf+0w<br>
> lapw2 -up -c (23:33:07) 128.4u 77.9s 1:42.97 200.4% 0+0k 40+126008io 0pf+0w<br>
> lapw2 -dn -hf -redklist -fermi -c (23:33:05) 0.9u 0.0s 0:01.12 87.5% 0+0k 0+20496io 0pf+0w<br>
> lapw2 -up -hf -redklist -fermi -c (23:33:03) 0.8u 0.1s 0:01.40 70.0% 0+0k 264+20496io 0pf+0w<br>
> lapw2 -dn -fermi -c (23:33:00) 0.9u 0.0s 0:01.55 68.3% 0+0k 32+22432io 0pf+0w<br>
> lapw2 -up -fermi -c (23:32:56) 1.0u 0.0s 0:01.92 58.8% 0+0k 32+22448io 0pf+0w<br>
> lapw1 -dn -c (23:09:25) 3272.9u 510.3s 23:10.36 272.1% 0+0k 24+1568984io 0pf+0w<br>
> lapw1 -up -c (22:44:03) 3283.1u 563.0s 25:21.79 252.7% 0+0k 8+1568992io 0pf+0w<br>
> lapw1 -dn -c (22:40:36) 428.6u 72.6s 3:26.81 242.3% 0+0k 8+287456io 0pf+0w<br>
> lapw1 -up -c (22:37:12) 418.3u 77.6s 3:23.86 243.2% 0+0k 16+287456io 0pf+0w<br>
> lapw0 (22:35:38) 193.9u 0.7s 1:33.82 207.5% 0+0k 16+211872io 0pf+0w<br>
> lapw0 -grr (22:33:21) 243.8u 1.2s 2:17.67 178.0% 0+0k 904+731784io 0pf+0w<br>
<br>
cycle 1 (Thu Sep 30 22:33:21 IST 2021) (400/99 to go)<br>
<br>
start (Thu Sep 30 22:33:21 IST 2021) with lapw0 (400/99 to go)<br>
<br>
My query is whether 1 k point has been set? and also with 1 k point it is still computationally expensive?<br>
[<a href="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif" rel="noreferrer" target="_blank">https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif</a>]<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Fellow<br>
Department of Physics<br>
Indian Institute of Technology Patna<br>
Bihta-801103<br>
Patna<br>
Bihar, India<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>