Re: [Ifeffit] Conflicting FEFF calculation

2017-04-03 Thread Ashis Biswas
Dear Bruce, Sorry for late reply. I wanted to test in another computer before replying. Unfortunately, this time also I got different results for TAA. Following is the click by click description of what I am doing to arrive in this state: Double click on “Atemis” shortcut on desktop =>

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-03 Thread Robert Gordon
Hi Ashis, I can reproduce what you are seeing. I exported the atoms.inp's for your two structures. If I import TAA first and run atoms, it looks ok. I then import TPA and run - ok. I re-run Atoms on TAA, it changes. In fact, from a clean start of Artemis 0.9.25 on win10pro/AMD64, if I