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 >