[Pw_forum] bands_FS.x and spin polarized metals

[Paul M. Grant]

To All (especially Eyvaz Isaev!):

When I look at the source code for bands_FS, it seems unlikely that the
program will handle a spin-polarized metallic band structure (e.g., Ni.I
notice in Example 8, that its band structure is "unpolarized" before
applying bands_FS.x).  And sure enough, if you're dumb and try anyway, it
abends with a read error, probably because there's twice the number of
k-points out there that it expects.

If anyone out there wants to extend (or has extended) Eyvaz' code, I'd be a
willing alpha-tester.  

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford University
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com
 
 


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