[Wien] Problem with DOS for Fe-Pd system

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

[Wien] Problem with DOS for Fe-Pd system

Could you give us the .qtlup/dn files? That is related with the .int file. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100422/32b8aa8a/attachment.htm

[Wien] Problem with DOS for Fe-Pd system

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 0.035550.00938 0.00117 0.02500 0.0 0.02500 0.0 ... 0.48370 54 0.005860.00349 0.0 0.00237 0.0 0.00237

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

I'd have to recheck how the Fe-Isomershift core contributions change under pressure, but the longer I think about the problem, the more I understand that the Be-1s density gets more delocalized under compression. If the neighbors are far away, the Be 1s orbital sees for long time a kind of Z/r

[Wien] Running k-point parallel:Changs in .machines file

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[Wien] Running k-point parallel:Changs in .machines file

Dear Wien2k users for information you could find a sge script running for parallel simulation ++ #!/bin/bash # #$ -o $JOB_NAME.o$JOB_ID #$ -N wien1 #$ -pe impi_tight 51 #$ -p batch #$ -q normal15d@@nonsusp15d #$ -V #$ -l h_rt=60:00:0 #$ -l mt=23.4G source

[Wien] Compiling options for Intel Fortran 11

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