ADPAC 2.2 vs 2.2 input differences? |
- Date: 2012/03/23 03:34
- Name: Grigory Shamov
<shamov@cs.umanitoba.ca>
- Dear OpenMX Users and Developers,
I have build Adpack 2.2, but for some reason unable to run its example inpus from work_FEM directories. Also, inputs from Adpack 2.1 do not work anymore, with similar errors.
For Rn, for example:
**** Error message in the inputfile **** !! The sum of occupied.electrons is inconsistent with total.electron !!
**** Error message in the inputfile **** !! Please specify 'pseudo.NandL' in ascending !! order for the priciple number n
**** Error message in the inputfile **** !! Please specify 'pseudo.NandL' in ascending !! order for the priciple number n
Moreover, I couldnt run with the Adpack 2.2 the example files from the webpages, say, this one.
http://www.jaist.ac.jp/~t-ozaki/atoms/LDA/Xe/index.html
It seems that there were some changes, related to heavier elements? Or am I missing something again? Did anyone try heavier elements with the new Adpack 2.2? Could you please advise me, how to make it work? Thank you very much in advance!
-- Grigory Shamov University of Manitoba Winnipeg MB Canada
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