[Pw_forum] Wrong ELF values
Giovanni La Penna
glapenna at iccom.cnr.it
Thu Feb 10 08:55:43 CET 2011
On Wed, 9 Feb 2011, Claudia Loyola wrote:
> first I obtained: [-0.2092:1.2504] and now [-0.1951:0.981], I ran the same
> scf and elf input file, but in different machines.
> The range is the "thermometer" that shows xcrysden?, right? maybe I am
> missing something... :(
Please, check the data in the file (pp or cube), because
the range provided by visualization packages is due to interpolations.
Giovanni
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Giovanni La Penna - National research council (Cnr)
Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna del Piano 10,
I-50019 Sesto Fiorentino, Firenze, Italy
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e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
skype: giovannilapenna
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