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/[email protected]/msg18301.html https://www.mail-archive.com/[email protected]/msg18306.html https://www.mail-archive.com/[email protected]/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 <[email protected]> Reply-To: A Mailing list for WIEN2k users <[email protected]> To: A Mailing list for WIEN2k users <[email protected]> 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 <[email protected]> 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 <[email protected]> >Reply-To: A Mailing list for WIEN2k users <[email protected]> >To: A Mailing list for WIEN2k users <[email protected]> >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 [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
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