Hi,
A few comments:
Using the "-redklist" option is for sure a very efficient
way to reduce the computational cost.
For post-SCF properties (optics, DOS, thermoelectric) which require
more k-points than for the normal SCF calculation, the option "-newklist"
is also extremely useful: after the normal SCF calculation
(and save_lapw), do just one iteration ("-newklist -i 1") with more
k-points, and then calculate the property.
"-redklist" and "-newklist" can be used simultaneously.
"-redklist" can be used for the normal SCF and/or for the
one-iteration step with more k-points.
As usual, the number of k-points is a parameter that needs to
be tested.
Your steps for DOS, band structure and optics look ok.
F. Tran
On Tuesday 2019-08-06 20:27, Dr. K. C. Bhamu wrote:
Date: Tue, 6 Aug 2019 20:27:10
From: Dr. K. C. Bhamu <kcbham...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] Fwd: YS-PBE0 with -so
Dear Tran
I am performing YS-PBE0 on a scf (with -so) calculation with pbe-gga with
Wien2k_18.1.
I have few queries.
A.
1. My original scf(-so) has done with 7 7 5 shifted mesh. To reduce the
computational cost I am using 3 3 2 mesh for YS-PBE0 (see appendix below how I
did it).
Can we do this and if so then should we call it redklist?
2.
Again with a limited HPC facilities, how safer would be for the doss, band,
optic calculations if we go with the 3 3 2 mesh?
Also I want to use the same scf calculations for thermoelectric calculations
without additional scf.
3. Could you please correct me if I am doing any mistake in the below steps?
I am curious to know in particular: in normal dft+so calculations we do a additional step
as "lapwso" in between lapw1 and lapw2 -so.
Is it okay here if we avoid both the steps i.e. lapw1 -so and lapwso for
YS-PBE0+SO?
Steps:
x_lapw lapw2 -qtl -hf -so -p
x_lapw tetra -hf -so
run_bandplothf_lapw -p -qtl -redklist
x_lapw spaghetti -hf -p -so
x_lapw optic -hf -p -so
x_lapw joint -hf -p -so
x_lapw kram -p -so
Appendix:
$run_kgenhf_lapw
If you type 0 you can give 3 integers for nx,ny,nz
0
How many in x?
3
How many in y?
3
How many in z?
2
Do you want to shift? (0=no, 1=shift)
0
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 0.549 0.549 0.387 0.000 0.000
0.000
Specify 3 mesh-divisions (n1,n2,n3):
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
6 k-points generated, ndiv= 3 3 2
KGEN ENDS
0.007u 0.038s 0:00.05 60.0% 0+0k 0+240io 0pf+0w
1 symmetry operations without inversion
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 0.549 0.549 0.387 0.000 0.000
0.000
Specify 3 mesh-divisions (n1,n2,n3):
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
18 k-points generated, ndiv= 3 3 2
KGEN ENDS
0.001u 0.036s 0:00.04 75.0% 0+0k 0+56io 0pf+0w
regards
Bhamu
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