[Wien] Query about HSE06

[shamik chakrabarti]

Dear Prof. Tran,
                           The files case.klist_ibz and case.klist_fbz
contains only one-k -point & the calculation is running properly.

Thank you so much for your advice.

with regards,


On Fri, 1 Oct 2021 at 12:57, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

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