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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071212/7498a697/attachment.htm
