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 <t...@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 <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 > > > > > > > >_______________________________________________ > Wien mailing list > Wien@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 >
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