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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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Re: ADPAC 2.2 vs 2.2 input differences? ( No.1 ) Date: 2012/03/23 08:43 Name: T. Ozaki Hi, In ADPACK Ver. 2.2, the name of keywords is changed as follows: max.ocupied.N -> max.occupied.N ocupied.electrons -> occupied.electrons Please try again with the modified keywords. Regards, TO Re: ADPAC 2.2 vs 2.2 input differences? ( No.2 ) Date: 2012/03/24 00:10 Name: Grigory Shamov Dear Prof. Dr Ozaki, Thank you for the quick answer! I should've noticed the spelling change myself.. So, I've tried it; the input is taken but there are next errors: **** 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 Any changes that are relevant to this input group too? -- Grigory Shamov University of Manitoba Winnipeg MB Canada Re: ADPAC 2.2 vs 2.2 input differences? ( No.3 ) Date: 2012/03/24 03:00 Name: Grigory Shamov Got it; the fifth column in pseudo.NandL group is now mandatory and must be added to all Adpack 2.1 inputs.

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