[Wien] problem with YS-PBE0

[tran at theochem.tuwien.ac.at]

Hi,

The calculation of DOS, band structure and optical properties with
hybrid functionals is more complicated than with GGA, in particular
if this is for a k-mesh that is different from the one used during
the SCF calculation. If there is a change of k-mesh, one
iteration needs to be done. With hybrid functionals, "x lapw1" is
not enough to generate new vector file. Instead, one iteration has to
be done.

DOS without change of k-mesh (page 55 of UG):
1) x lapw2 -qtl -hf
2) x tetra -hf

DOS with new k-mesh:
1) follow the steps in "Starting a calculation from another k-mesh" (page 54 of UG) to create new k-mesh
2) run_lapw -hf -i 1 -newklist
3) x lapw2 -qtl -hf
4) x tetra -hf

Band structure (page 55 of UG):
1) create case.klist_band as usual
2) run_bandplothf_lapw

Optic without change of k-mesh:
1) x optic -hf
2) x joint -hf
3) x kram

Optic with new k-mesh:
1) follow the steps in "Starting a calculation from another k-mesh" (page 54 of UG) to create new k-mesh
2) run_lapw -hf -i 1 -newklist
3) x optic -hf
4) x joint -hf
5) x kram

FT

On Friday 2018-08-17 14:35, Dr. K. C. Bhamu wrote:

>Date: Fri, 17 Aug 2018 14:35:13
>From: Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <Wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] problem with YS-PBE0
>
>Dear Wienk Users,
>
>I attempted to do a band structure calculation of a perovskite structure with YS-PBE0 (standard alpa parameter)
>with Wien2k-18.1.
>Up to scf and doss, I do not see any problem.
>
>But I am not getting optical properties and below is what I am getting in band.agr file:
>
>
>My log file is:
>
>Thu Aug 16 17:15:58 IST 2018> (x_lapw) lapw1 -p
>Thu Aug 16 17:16:24 IST 2018> (x_lapw) lapw2 -qtl -p -hf
>Thu Aug 16 17:16:29 IST 2018> (x_lapw) tetra -p -hf
>Thu Aug 16 17:16:40 IST 2018> (x_lapw) lapw1 -p
>Thu Aug 16 17:17:08 IST 2018> (x_lapw) lapw2 -fermi -p -hf
>Thu Aug 16 17:17:11 IST 2018> (x_lapw) optic -p -hf
>Thu Aug 16 17:17:20 IST 2018> (x_lapw) joint -p -hf
>Thu Aug 16 17:17:31 IST 2018> (x_lapw) kram -p
>Thu Aug 16 17:17:46 IST 2018> (x_lapw) lapw1 -band -p
>Thu Aug 16 17:29:48 IST 2018> (x_lapw) lapw2 -band -qtl -p -hf
>Thu Aug 16 17:29:52 IST 2018> (x_lapw) spaghetti -p -hf
>
>I did not increase the k-points for bands and optical properties and continued with 3x3x3 mesh (total 4 points).
>
>@ xaxis  tick major   0, 0.00000
> @ xaxis  ticklabel            0 ,"         1  "
>@ xaxis  tick major   1, 0.15766
> @ xaxis  ticklabel            1 ,"         2  "
>@ xaxis  tick major   2, 0.31533
> @ xaxis  ticklabel            2 ,"         3  "
>@ xaxis  tick major   3, 0.47299
> @ xaxis  ticklabel            3 ,"         4  "
>@ with g0
>@ world 0,    -21.00000,     0.47299,    12.00000
> @ autoticks
> @ yaxis  label "Energy(eV)"
> @ with line
> @ line on
> @ line loctype world
>@ line  0.00000, 0.00000, 0.47299, 0.00000
> @ line linestyle 3
> @ line def
> @ with string
> @ string on
> @ string loctype world
>@ string  0.49299, -0.1
> @ string char size 1.500000
> @ string def "E\sF"
> @ title "CSI_ysfc    "
> #    k       ene     character
> @ autoscale onread none
> @ target g0.s1
> @ type xysize
>
> # bandindex:   1
>   0.00000 -69.93183   0.07000
>   0.15766 -69.93147   0.07000
>   0.31533 -69.93165   0.07000
>   0.47299 -69.93150   0.07000
>&
> @ autoscale onread none
> @ target g0.s2
> @ type xysize
>
> # bandindex:   2
>   0.00000 -69.93183   0.07000
>   0.15766 -69.93147   0.07000
>   0.31533 -69.93151   0.07000
>   0.47299 -69.93149   0.07000
>
>regards
>Bhamu
>
>