You can find detailed steps below Re: [Wien] problem with YS-PBE0
t...@theochem.tuwien.ac.at Mon, Aug 20, 2018, 1:24 PM Hi, The calculation of DOS, band structure and optical properties with hybrid functionals is more complicated than with GGA, in particular if this is for a k-mesh that is different from the one used during the SCF calculation. If there is a change of k-mesh, one iteration needs to be done. With hybrid functionals, "x lapw1" is not enough to generate new vector file. Instead, one iteration has to be done. DOS without change of k-mesh (page 55 of UG): 1) x lapw2 -qtl -hf 2) x tetra -hf DOS with new k-mesh: 1) follow the steps in "Starting a calculation from another k-mesh" (page 54 of UG) to create new k-mesh 2) run_lapw -hf -i 1 -newklist 3) x lapw2 -qtl -hf 4) x tetra -hf Band structure (page 55 of UG): 1) create case.klist_band as usual 2) run_bandplothf_lapw Optic without change of k-mesh: 1) x optic -hf 2) x joint -hf 3) x kram Optic with new k-mesh: 1) follow the steps in "Starting a calculation from another k-mesh" (page 54 of UG) to create new k-mesh 2) run_lapw -hf -i 1 -newklist 3) x optic -hf 4) x joint -hf 5) x kram FT On Friday 2018-08-17 14:35, Dr. K. C. Bhamu wrote: >Date: Fri, 17 Aug 2018 14:35:13 >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] problem with YS-PBE0 > >Dear Wienk Users, > >I attempted to do a band structure calculation of a perovskite structure with YS-PBE0 (standard alpa parameter) >with Wien2k-18.1. >Up to scf and doss, I do not see any problem. > >But I am not getting optical properties and below is what I am getting in band.agr file: > > >My log file is: > >Thu Aug 16 17:15:58 IST 2018> (x_lapw) lapw1 -p >Thu Aug 16 17:16:24 IST 2018> (x_lapw) lapw2 -qtl -p -hf >Thu Aug 16 17:16:29 IST 2018> (x_lapw) tetra -p -hf >Thu Aug 16 17:16:40 IST 2018> (x_lapw) lapw1 -p >Thu Aug 16 17:17:08 IST 2018> (x_lapw) lapw2 -fermi -p -hf >Thu Aug 16 17:17:11 IST 2018> (x_lapw) optic -p -hf >Thu Aug 16 17:17:20 IST 2018> (x_lapw) joint -p -hf >Thu Aug 16 17:17:31 IST 2018> (x_lapw) kram -p >Thu Aug 16 17:17:46 IST 2018> (x_lapw) lapw1 -band -p >Thu Aug 16 17:29:48 IST 2018> (x_lapw) lapw2 -band -qtl -p -hf >Thu Aug 16 17:29:52 IST 2018> (x_lapw) spaghetti -p -hf > >I did not increase the k-points for bands and optical properties and continued with 3x3x3 mesh (total 4 points). > >@ xaxis tick major 0, 0.00000 > @ xaxis ticklabel 0 ," 1 " >@ xaxis tick major 1, 0.15766 > @ xaxis ticklabel 1 ," 2 " >@ xaxis tick major 2, 0.31533 > @ xaxis ticklabel 2 ," 3 " >@ xaxis tick major 3, 0.47299 > @ xaxis ticklabel 3 ," 4 " >@ with g0 >@ world 0, -21.00000, 0.47299, 12.00000 > @ autoticks > @ yaxis label "Energy(eV)" > @ with line > @ line on > @ line loctype world >@ line 0.00000, 0.00000, 0.47299, 0.00000 > @ line linestyle 3 > @ line def > @ with string > @ string on > @ string loctype world >@ string 0.49299, -0.1 > @ string char size 1.500000 > @ string def "E\sF" > @ title "CSI_ysfc " > # k ene character > @ autoscale onread none > @ target g0.s1 > @ type xysize > > # bandindex: 1 > 0.00000 -69.93183 0.07000 > 0.15766 -69.93147 0.07000 > 0.31533 -69.93165 0.07000 > 0.47299 -69.93150 0.07000 >& > @ autoscale onread none > @ target g0.s2 > @ type xysize > > # bandindex: 2 > 0.00000 -69.93183 0.07000 > 0.15766 -69.93147 0.07000 > 0.31533 -69.93151 0.07000 > 0.47299 -69.93149 0.07000 > >regards >Bhamu > >_____________________ On Fri, Aug 2, 2019 at 11:13 PM AJAY SINGH VERMA <ajay_...@hotmail.com> wrote: > Dear Prof. Blaha > > > I am working on half heusler compounds using HF potential. When I plot > DOS curve, then there is no peak seen at conduction band side. But same > time i plot DOS plot using GGA-PBE complete curve seen at both sides. I > followed all the steps given in manual for HF Potential - > Command for YS-PBE0 potential > 1. Initialize the structure- > init_lapw -p > 2. Run scf cycle by command > run_lapw -p > 3. Save files by "save_lapw -d case_pbe" > 4. run command > init_hf_lapw -p > 5. A window appears on screen (case.inhe) xx in fourth line by number of > partially or occupied band in our case it is 11 > then save the file . > 6. Another file case.in1c appears on screen just cross it without any > change. > 6. Run command > run_lapw -redklist -hf -p > 7. After complete cycle save file by "save_lapw -d case_hf" > 8. For DOS run x lapw2 -qtl -hf -p and then after configure the file then > run x tetra -hf command. > > > Thanks > > Ajay Singh Verma > > > > _______________________________________________ > 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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