"Make pp" should have worked, it generated a new bands.x executable at least. I did not have lsym = true, though. What exactly does this do? I read the info on the bands.x input description page, but it was not very clear.
I am now using lsym = true, and I am getting the following message: " Message from routine punch_plottable_bands: two consecutive same k, exiting " Will this produce any error in my results? Thank you, Hank Seeley On 2016/01/15 00:04, stefano de gironcoli wrote: > did "make pp" recompile the bands.x code ? > is the input flag lsym=.true. ? > stefano > > On 15/01/2016 02:47, Henry J Seeley wrote: >> Stefano (or anyone else who may know a solution to this issue), >> >> I uncommented the write line, and used "make pp" to remake my bands.x >> executable, but I am not obtaining any print-outs of abs(pro). How can >> I >> get this information to appear? >> >> -Hank >> >> >> On 2016/01/13 14:29, stefano de gironcoli wrote: >>> Hi Hank, >>> bulk PbS has 2 atom per cell. why do you need 20-30 ? >>> >>> bands.x "follows" a band based on the overlap of the wfcs in two >>> neighboring points.. >>> it accepts the band on the basis of a rather small overlap >>> threshold >>> >>> ... somewhere around line 350 in $espresso_root/PP/src/bands.f90 >>> pro=cgracsc(nkb,becp%k(:,jbnd),becpold%k(:,idx(ibnd)), & >>> nhm, ntyp, nh, qq, nat, ityp, ngm, NEW, >>> old, >>> upf) >>> ENDIF >>> ! write(6,'(3i5,f15.10)') ik,idx(ibnd), jbnd, >>> abs(pro) >>> IF (abs (pro) > 1.d-2 ) THEN >>> il (idx(ibnd),ik) = jbnd >>> GOTO 10 >>> ENDIF >>> ... >>> >>> this is probably ok in most cases when there are few bands to >>> chose >>> from and only one is the "right one". In your case there are many >>> bands >>> and maybe there are many not too wrong bands that fulfill the >>> threshold..:-( >>> I would try to >>> 1) uncomment the write statement and see what are the typical >>> values >>> of abs(pro) you get. >>> if everything is fine there should be only one jbnd band for >>> each >>> idx(ibnd) band that is significantly different from zero (much more >>> than >>> 1.d-2 i would expect).. If you have more than one jbnd band that >>> exceeds >>> the threshold for a given examined idx(ibnd) then the code may do the >>> wrong assignment >>> 2) if this is the origin of the problem i would try to play with >>> the >>> threshold to induce the code to make the proper assignment >>> >>> using a finer k point grid should also work but I would say that >>> 15 >>> points in a 20-30 atom cell should already be enough ! >>> >>> good luck, >>> >>> stefano >>> >>> On 13/01/2016 21:52, Henry J Seeley wrote: >>>> Hello everyone, >>>> >>>> I'm using bands.x to assign eigenvalues to specific bands of PbS. I >>>> have >>>> fairly large supercells (20-30 atoms), so my bands are dense with >>>> lots >>>> of crossings. When I run bands.x it incorrectly assigns bands >>>> resulting >>>> in erratic band diagrams (e.g., bands suddenly jump across the >>>> bandgap >>>> to connect conduction and valence eigenvalues). What are the >>>> potential >>>> causes of this error? >>>> >>>> Perhaps I am not sampling my k-points densely enough; I have >>>> approximately 10-15 points per sampling line. I plan on increasing >>>> this >>>> density to 50 kpts per line, and will report back if this solves the >>>> problem. I am somewhat in a rush to get these results though, so if >>>> anyone has some insight it would be much appreciated. >>>> >>>> Also, assuming there is a solution to this problem, is band.x >>>> capable >>>> of >>>> sorting a 2D grid of kpoints into bands? I am interesting in >>>> generating >>>> contour maps. >>>> >>>> Thank you, >>>> Hank Seeley >>>> Chemistry PhD student >>>> University of Oregon >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum@pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum