[Wien] Fwd: YS-PBE0 with -so
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Fri Aug 9 08:20:33 CEST 2019
Dear Tran,
(Wien2k_18.1 with mkl and fftw3.4 on a cluster).
I am getting error with hf(+so) scf.
What I followed is:
1. PBE+SO
2. save_lapw -d XXXX
3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the
original 7 7 5 mesh (detailed inputs are appended below).
Here I did not increase the default Gmax which is 6 while in my original
calculation it is 8. Should I increase it?
4. run_lapw -redklist -hf -p -so
I am getting Parallel HF error
cat *error:
error in hf
error in hf
error in hf
error in hf
error in hf
error in hf
** Error in Parallel HF
** testerror: Error in Parallel HF
Inputs for init_hf_lapw
Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?
y
This script runs 'x kgen' twice and generates equivalent meshes in the IBZ
and FBZ.
How many k-points in the full BZ?
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
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 0.030s 0:00.04 75.0% 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
0.006u 0.026s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
Give nx,ny,nz for the reduced mesh
nx=?
3
ny=?
3
nz=?
2
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
0.004u 0.029s 0:00.03 66.6% 0+0k 0+40io 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
0.005u 0.024s 0:00.03 66.6% 0+0k 0+56io 0pf+0w
Now you can use run(sp)_lapw -hf -redklist ...
pbe.in0_grr and pbe.inhf and hf-kmesh prepared
Now do the hybrid calculation: run_lapw -hf -redklist ...
regards
Bhamu
On Thu, Aug 8, 2019, 13:40 <tran at theochem.tuwien.ac.at> wrote:
> 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
> >
> >
> >
> >_______________________________________________
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