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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 /Softs/Intel/Co
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*
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> regarding the reduction of 1s electron density at Be nucleus
> due to the compression.
I think that such a behavior is not against the nature. When Be is compressed,
inner levels of neighboring atoms start to overlap in a more extent, the
interaction changes profile of 1s radial function - s
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 pot
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
Could you give us the .qtlup/dn files? That is related with the .int file.
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