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From: <alb...@sp...> - 2015-10-13 09:19:35
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Hello, I'm refining an amorphous structure. At this scope I used the rmc.1.mac (see DISCUS book at pg 177) after little changes. Everything is good the refinement looks OK, but I cannot save the refined structure, that is I cannot save the file.stru at the end. Actually, I have to exclude the line 29 of the rmc.1.mac to carry out the fit; conversely the program crashes. I tried to save the file.stru at the end of the calculation, but also in this case the program crashes. I'm using the Diffuse-win32-130317-beta version; I tried also with the newest one, but the calculations stops at line 14, with the command "des all". So how can I save the refined structure? Thanks in advance for your kind attention and best regards, Alberto |