[Wien] Fwd: YS-PBE0 with -so

[tran at theochem.tuwien.ac.at]

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 <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] 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
>
>
>
>