Your k-mesh is wrong. All 4 k-points are "the same" and thus of course the eigenvalues are identical. > K= 0.25000 0.25000 0.25000 1 > K= 0.25000 0.25000 0.75000 2 You have a simple cubic lattice with inversion, rotations and "mirror planes". Hence you can subtract (0,0,1) from the second k-point and after mirroring z you come to the coordinates of the first k-point.
Make sure you case.struct file is correct and contains the correct symmetry operations, and no warnings in case.outputs. You should still have 48 operations! Rerun x kgen. with 24 k-points as input it gives only 1 (shifted) k-point. Maxim Rakitin schrieb: > Dear Prof. Blaha, > > Please see my answers on your questions below: > > PB> Check case.output1up*. Are the eigenvalues the same ? > MR> I checked case.output1up_1 file. There are 4 blocks of eigenvalues, > and all values are different. Please see the file in attached archive > for further analysis. > > PB> Do they agree with the eigenvalues listed in case.qtlup ? > MR> Yes, I compared eigenvalues for the 1st k-point with ones in > case.qtlup file. I hope this is right for other 3 k-points. > > PB> Do the k-points agree with case.klist ? > MR> Yes, they do agree. I have the following in case.output1up_1: > K= 0.25000 0.25000 0.25000 1 > K= 0.25000 0.25000 0.75000 2 > K= 0.25000 0.75000 0.25000 3 > K= 0.25000 0.75000 0.75000 4 > and case.klist file contains the following: > 1 1 1 1 4 2.0 -7.0 1.5 > 24 k, div: ( 2 2 2) > 2 1 1 3 4 2.0 > 3 1 3 1 4 2.0 > 4 1 3 3 4 2.0 > END > > PB> Check case.klist: do you have 4 times the same k-point ? > MR> No. As you can see in my previous answer, all 4 k-points are unique. > > Also please answer my questions in my previous mail. > > Thanks a lot. > > P.S. I've started this calculation with 64 k-points, maybe this can fix > the problem. What do you think about it? > > Best regards, > Maxim Rakitin > South Ural State University, > 76 Lenin av., Chelyabinsk, Russia, 454080 > Email:rms85 at mail.ru > Web:http://www.susu.ac.ru > > > 22.04.2010 13:36, Maxim Rakitin ?????: >> Dear Prof. Blaha, >> >> Thank you for your review. I'll check the files you mentioned and let >> you know the result. >> >> One thing I'd like to note: I use 24 k-points with inversion, so there >> are only 4 irreducible k-points. Does it mean that my system is >> equivalent to bcc-Fe (1 atom) calculation with 54*24 k-points? >> >> And one question: what should I do to resolve the problem? Do I need >> to increase size of k-mesh only? >> >> Thanks. >> >> Best regards, >> Maxim Rakitin >> South Ural State University, >> Chelyabinsk, Russia >> email: rms85 at physics.susu.ac.ru >> web: http://www.susu.ac.ru >> >> 22.04.2010 13:09, Peter Blaha ?????: >>> I checked the qtl file you sent. >>> >>> You do not have any "band-dispersion", i.e. all 4 k-points in the >>> file have >>> identical energies. E.g.: >>> >>> ... >>> BAND: 236 >>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.00000 0.02500 0.00000 >>> ... >>> 0.48370 54 0.00586 0.00349 0.00000 0.00237 0.00000 0.00237 0.00000 >>> 0.48370 55 0.49372 >>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.00000 0.02500 0.00000 >>> 0.48370 2 0.00891 0.00049 0.00021 0.00820 0.00448 0.00372 0.00000 >>> ... >>> 0.48370 54 0.01267 0.00048 0.00028 0.01191 0.00244 0.00947 0.00000 >>> 0.48370 55 0.49372 >>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.00000 0.02500 0.00000 >>> 0.48370 2 0.00892 0.00049 0.00021 0.00821 0.00448 0.00373 0.00000 >>> ... >>> 0.48370 54 0.01267 0.00048 0.00028 0.01191 0.00244 0.00947 0.00000 >>> 0.48370 55 0.49372 >>> 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.00000 0.02500 0.00000 >>> 0.48370 2 0.00892 0.00049 0.00021 0.00821 0.00448 0.00373 0.00000 >>> ... >>> >>> When all k-pints have identical energies, the DOS consists of >>> "delta-peaks" at >>> those energies and since your DOS energy-mesh usually does not >>> coincide with any of those >>> eigenvalues, you find only zero DOS. (You can see in case.outputt >>> that the integrated DOS >>> properly increases whenever an eigenvalue was covered). >>> >>> Check case.output1up*. Are the eigenvalues the same ? Do they agree >>> with the >>> eigenvalues listed in case.qtlup ? Do the k-points agree with >>> case.klist ? >>> Check case.klist: do you have 4 times the same k-point ? >>> >>> In any case. the DOS will be crude. You are using a 3x3x3 supercell, >>> but probably have >>> only a 2x2x2 k-mesh. This is equivalent to a bcc-Fe calculation with >>> only 6x6x6 k-points, >>> which is certainly not sufficient. >>> >>> PS: Next WIEW2k release will have an option to get a DOS with just >>> ONE k-point using >>> a broadening scheme. But be aware of the fact, that this DOS could be >>> "lousy" unless >>> you have really large cells and depends a lot on the broadening >>> parameters. >>> >>> Maxim Rakitin schrieb: >>>> Dear WIEN2k users, >>>> >>>> I have a problem with DOS for Fe-Pd system. Namely, I got null >>>> values for all tot, s, p, d, d-eg, d-t2g, f orbitals, and it seems >>>> very strange for me. Calculations of pure Fe gave me correct DOS >>>> states. Moreover, I got reasonable results of DOS for Fe-H-Pd system. >>>> >>>> I performed spin-polarized calculation of Fe53Pd bcc system (see >>>> attached Fe53Pd.struct file (after minimization)). I used GGA-PBE96 >>>> XC potential., RKmax=8.75, size of k-mesh was 24 (4 irreducible >>>> k-points). SCF cycle was started by the following command: *min -j >>>> "runsp_lapw -p -I -ec 0.0001 -cc 0.001 -fc 1.0 -i 200"*, after it >>>> minimization completed successfully. Then I ran the following >>>> commands to generate *.qtl* files: *x lapw2 -p -c -qtl -up* and *x >>>> lapw2 -p -c -qtl -dn*, created Fe53Pd.int file (see in attachment) >>>> and ran *x tetra -c -up/-dn*. After it I got Fe53Pd.dosXup/dn files >>>> with 0.00000000 values for all states. I don't know where the >>>> problem came from, maybe I don't have proper *.vector* files in >>>> $SCRATCH directory. I've already tried to rerun *x lapw1 -p -c >>>> -up/-dn* and then *x lapw2 -p -c -qtl -up/-dn*, but the result was >>>> the same. >>>> >>>> Could anyone suggest me what to do to get correct DOS? Do I need to >>>> provide any other input/output file? Any help will be really >>>> appreciated. Thanks in advance. >>>> *_ >>>> Environment:_* >>>> *WIEN2k version:* WIEN2k_08.3 (Release 18/9/2008) >>>> *Machine type:* cluster with Infiniband interconnect and Torque >>>> batch system >>>> *OS type:* Linux version 2.6.16.54-0.2.5-smp (geeko at buildhost) (gcc >>>> version 4.1.2 20070115 (prerelease) (SUSE Linux)) #1 SMP Mon Jan 21 >>>> 13:29:51 UTC 2008 >>>> *Fortran compiler:* 10.1.015 >>>> *MKL libraries:* 10.0.3.020 (em64t) >>>> >>>> -- >>>> Best regards, >>>> Maxim Rakitin >>>> South Ural State University, >>>> Chelyabinsk, Russia >>>> email: rms85 at physics.susu.ac.ru >>>> web: http://www.susu.ac.ru >>>> >>>> >>>> ------------------------------------------------------------------------ >>>> >>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
