Dear QE users and developers,
I can not continue with my calculations of geometry optimization using lfcpopt (QE develop version), because the calculation always exited after the first step of the optimization. Prior to the second optimization step, It simply stopped after the following message: Writing output data file ./atop.save/ (exited without any error message) What's wrong with my calculations? Is it a bug of the code? The input file is attatched for further examination. Please help me resolve this unexpected error Dr. Jibiao Li, Department of Material Science and Engineering Yangtze Normal University Juxian Dadao 16#, Fuling, Chongqing, China Email: [email protected], [email protected], [email protected] Homepage: https://www.researchgate.net/profile/Jibiao_Li
atop.pw.inp
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