[Ifeffit] Conflicting FEFF calculation

2017-03-21 Thread Ashis Biswas
will be deeply appreciated. With regards, Ashis -- Dr. Ashis Biswas Alexander von Humboldt Postdoctoral Fellow Environmental Geochemistry Group University of Bayreuth Room: 211, Geo III Universit├Ątsstra├če 30, 95447 Bayreuth, Germany Ph. No.: +49 921 553991; Fax:+49 921 552334

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-03 Thread Ashis Biswas
Actually, I am very much new in this field and therefore I really want to be sure that what I am doing for importing object for feff calculation is correct or not. Thank you very much for your support. With regards, Ashis On 2017-03-28 16:13, Bruce Ravel wrote: On 03/27/2017 11:02 AM, Ashis

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-04 Thread Ashis Biswas
- stuck in Rhombohedral once a R-structure is added...or symmetry changed to R. Haven't tried on Linux yet. -R. On 4/3/2017 1:46 PM, Ashis Biswas wrote: Dear Bruce, Sorry for late reply. I wanted to test in another computer before replying. Unfortunately, this time also I got different results

Re: [Ifeffit] Conflicting FEFF calculation

2017-04-04 Thread Ashis Biswas
remaining. >> >> Clean start...import Ni...okadd rhombohedral structure (B) but don't >> run it..rerun Ni and Ni changes. >> >> Clean start, import hexagonal structure (in P6)...ok...import >> Ni...okchange hex to Rhomb indexed on hex >> and Ni c