[Wien] Fwd: YS-PBE0 with -so
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Sun Aug 11 10:00:21 CEST 2019
Dear Tran,
I have loaded the Wien2k_19.1 version and I see all the bugs have been
fixed.
Will update here if I still encounter any issue.
Bhamu
On Sun, Aug 11, 2019 at 12:40 AM <tran at theochem.tuwien.ac.at> wrote:
> Hi,
>
> When the HF/hybrid calculation starts, a vector file (if present)
> generated from a previous calculation will be used. If it was
> generated with another k-mesh, then the HF/hybrid calculation will
> crash. In such a case, the solution is to delete this vector file with
> clean_lapw before run_lapw -hf ...
>
> Besides, you used 3x3x2 for both the normal k-mesh and the
> reduced one. This is useless (see UG).
>
> Recently, several bugs related to HF+SO with redklist/newklist were fixed:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18301.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18306.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html
>
> FT
>
> On Friday 2019-08-09 08:20, Dr. K. C. Bhamu wrote:
>
> >Date: Fri, 9 Aug 2019 08:20:33
> >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: Re: [Wien] Fwd: YS-PBE0 with -so
> >
> >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
> > >
> > >
> > >
> > >_______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> >
> >_______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190811/1c260f75/attachment-0001.html>
More information about the Wien
mailing list