Dear Peter, Thank you for your effort. I have modified lapwso and lapw1 so that 1/3 and 2/3 are entered in machine precision. The non-continuous behavior stays the same even with your suggestions for RKmax=10, Emax=9999.9 and adding RLOs in case.inso (could you comment please why consider RLOs in the GaAs case?). I had also changed the non-primitive translations exactly to 0 (did not mentioned last time) with no effect.
I am observing that splitting goes perfectly smooth along the Gamma-H line. Therefore I plotted splitting along "Gamma-K" direction with a tiny kz component. Please see attached plots (idv=36000) for kz=0; kz=1/36000 and kz=5/36000. The smoothness gets slowly recovered. Could it be a helpful information to extract a reason for the problem? Best regards, Martin On Tue, Dec 2, 2014 at 12:03 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Hi, > > I could confirm the problem, but unfortunately I cannot offer a solution. > > These irregulations do not go away with increasing RKMAX or Emax (best is > anyway to set EMAX=9999.9 in case.in1 for such a study). > Changing compiler options (higher precision of ifort) or even changing to > gfortran or older WIEN2k versions does not cure the problem. > > They come from eigenvalue differences in the 9th digit after the comma. > > If I check internal accuracy, for instance by calculations for all 6 > equivalent k-points (x,x,0;-x,-x,0;2x,-x,0,....) such differences should > still be feasible, because internal consistency is 11 digits in lapwso (but > 14 in lapw1, so clearly we are loosing something there), see below. > 58 0.449061656042513 > 58 0.449061656068273 > 58 0.449061656046884 > 58 0.449061656046190 > 58 0.449061656032196 > 58 0.449061656067333 > * > > In any case, for an accurate value of your quantity (delta-E/k) you need at > least > > RKMAX=10 > Emax=9999.9 (all eigenvalues in lapw1) > add RLOs for both atoms in case.inso !! > > and then have to extrapolate from the smooth part of the curve. > > Change the non-primitive translation in case.struct to be exactly 0 ! > > PS: another sophisticated test would be to convert your structure to an > orthorhombic one and test if the problem comes from the hexagonal lattice > (positions like 1/3, ... are never "correct" in the input), although then > you might have a problem to specify your k-points with full accuracy; or at > least modify lapw1/lapwso and set the input 0.3333333 to 1/3 internally .. > > > > On 12/02/2014 08:22 AM, Martin Gmitra wrote: >> >> Dear Stefaan, >> >> Yes, I have increased the Emax parameter to 18 Ry, see blue curve in >> right plot. Indeed, it is one of the most important parameters. >> >> Best, >> Martin >> >> >> On Mon, Dec 1, 2014 at 1:20 PM, Stefaan Cottenier >> <stefaan.cotten...@ugent.be> wrote: >>> >>> >>>> Thanks for your reply and suggestions. I went with RKmax up to 12Ry >>>> and it turned out that 11 and 12 should be okay, since the splitting >>>> starts to "oscillate" (change in the increasing trend with increased >>>> RKmax). Concerning the non smooth behavior of the curve I did several >>>> test calculations playing around with the input parameters and none of >>>> the changes have brought desired healing of the step close to 0.003. I >>>> am attaching plots to the attachment. >>> >>> >>> >>> From your mail, it's not clear whether or not you tried to increase >>> Emax, as >>> Fabien suggested. This is specified in the last line of case.in1, and is >>> different from RKmax which is at the top of that file. For spin-orbit >>> effects, this is the most important precision-determining feature. >>> >>> Stefaan >>> >>> >>> >>>> On Sun, Nov 30, 2014 at 12:02 AM, <t...@theochem.tuwien.ac.at> wrote: >>> >>> >>>>> >>>>> >>>>> Actually, the most important is maybe the number of bands calculated >>>>> by lapw1 which are used for the 2nd variational procedure for the >>>>> spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or >>>>> even >>>>> more) should be tried. >>>>> >>>>> F. Tran >>>>> >>>>> >>>>> On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote: >>>>> >>>>>> Hi, >>>>>> For the convergence, I suggest to increase RKmax further. RKmax=8 is >>>>>> (very) good, but also not fully converged usually. Going up to >>>>>> RKmax=10 makes sense. >>>>>> >>>>>> It's difficult to say for the step at 0.003. Maybe the k-mesh is still >>>>>> not dense enough. An increase of GMAX (12 -> 18) in case.in2 is worth >>>>>> to >>>>>> try. >>>>>> >>>>>> F. Tran >>>>>> >>>>>> On Sat, 29 Nov 2014, Martin Gmitra wrote: >>>>>> >>>>>>> Dear Wien2k users, >>>>>>> >>>>>>> We are calculating spin-orbit coupling splitting of valence band in >>>>>>> wurtzite GaAs using mBJ. Since we are interested in a fine structure >>>>>>> close to Gamma point, we need to achieve sufficient accuracy. I am >>>>>>> attaching a plot of the valence band spin-orbit coupling splitting >>>>>>> (divided by the amplitude of k) as a function of k from the Gamma >>>>>>> point (k=0). As you can see, the splitting is sensitive to RKmax and >>>>>>> it does not look like it is going to "converge". What bothers me in >>>>>>> addition, is the step in the curves around 0.003 which can not be >>>>>>> healed by increasing RKmax (a smooth behavior as close as possible to >>>>>>> the Gamma point is desired result). I would like to add that >>>>>>> increasing k-mesh density does not affect the results as well as >>>>>>> increasing IFFT factor or reducing RMTs. >>>>>>> >>>>>>> Do you have any suggestions? >>>>>>> Best regards, >>>>>>> Martin Gmitra >>>>>>> Uni Regensburg >>>>>>> >>>>>> >>>>> _______________________________________________ >>>>> 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 >>>>> >>>>> >>>>> _______________________________________________ >>>>> 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 >>> >>> >>> >>> _______________________________________________ >>> 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 >> >> _______________________________________________ >> 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 >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > 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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