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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/75f547f7/attachment.htm> -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Fe53Pd.struct URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/75f547f7/attachment.bat> -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Fe53Pd.int URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/75f547f7/attachment-0001.bat>