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
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