Hi, I had a look inside lapwso package and except a small redundancy in rlomain.F, see lines 84 to 89, <code snip> bk(1)=bkrot(1)*br1(1,1)+bkrot(2)*br1(1,2)+bkrot(3)*br1(1,3) bk(2)=bkrot(1)*br1(2,1)+bkrot(2)*br1(2,2)+bkrot(3)*br1(2,3) bk(3)=bkrot(1)*br1(3,1)+bkrot(2)*br1(3,2)+bkrot(3)*br1(3,3) BK(1)=BKROT(1)*BR1(1,1)+BKROT(2)*BR1(1,2)+BKROT(3)*BR1(1,3) BK(2)=BKROT(1)*BR1(2,1)+BKROT(2)*BR1(2,2)+BKROT(3)*BR1(2,3) BK(3)=BKROT(1)*BR1(3,1)+BKROT(2)*BR1(3,2)+BKROT(3)*BR1(3,3) </code snip> I have not found nothing that would solve my problem.
However, the non continuous behavior occurs once MBJ is turned on, see attached plot of spin-orbit split valence band in wurtzite GaAs from Gamma (k=zero) towards K point (shifted for a comparative purpose). Just a note, that increasing IFFT do not heal the non-smooth behavior. Any suggestions? Thanks in advance, Martin On Wed, Dec 3, 2014 at 12:04 PM, Martin Gmitra <martin.gmi...@gmail.com> wrote: > 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
_______________________________________________ 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