Hi Moneed, Bruce is a busy fellow. I doubt he has time to double-check every user's input file. Let's go through some steps that might help you. What reference are you using for CdSe crystal structure? What are (is) the Se positions (position) supposed to be in that structure with the P63mc symmetry?... the Cd positions (position)? What are they in your input file? Only one unique atom should be specified for a given symmetry position that has more than one symmetry-related atom in the unit cell. More generally, how much do you understand about crystal structures and symmetry? If the answer is "not much", taking a course on such would be beneficial, or even reading about it in some standard inorganic or solid state chemistry texts. regards, Robert On 4/5/2014 4:54 AM, Moneeb Shatnawi wrote:
Dear Bruce Ravel, Hello, I am Moneeb Shatnawi from the University of Jordan. I have a question and I appreciate your help in advance. I have installed the Demeter program (version 0.9.18) and I tried to use your (D)Atoms program using the attached input files.
When I try to run atoms, I get a warning message stating that two sites generate one or more common positions and their occupancies sum to more than 1. (attached also the warning message that I got). If I ignore this warning message and try to run FEFF, the program crashes. When I change the space group to P 1 (as indicated by the message) , the program runs well. My question is, could you please figure out the problem with these input files, so that I can run them with the correct space group? Thank you so much in advance, Moneeb
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