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
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
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, 0.0
@ 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, -21.0, 0.47299, 12.0
@ autoticks
@ yaxis label "Energy(eV)"
@ with line
@ line on
@ line loctype world
@ line 0.0, 0.0, 0.47299, 0.0
@ line linestyle 3
@ line def
@ with string
@ string on
@ string loctype world
@ string 0.49299, -0.1
@ string char size 1.50
@ string def "E\sF"
@ title "CSI_ysfc "
# k ene character
@ autoscale onread none
@ target g0.s1
@ type xysize
# bandindex: 1
0.0 -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
0.0 -69.93183 0.07000
0.15766 -69.93147 0.07000
0.31533 -69.93151 0.07000
0.47299 -69.93149 0.07000
regards
Bhamu
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