Dear QE-Users, I am trying to do cpmd for Fe2O3 system with cp.x of QE7.0.
The first step is to do electronic minimization and it converges well. After that, I tried to do ionic minimization with "restart_mode = 'restart' ", but the following error occurs before the calculation: HUBBARD L FOR TYPE Fe1 IS 2 HUBBARD L FOR TYPE Fe2 IS 2 MAXIMUM HUBBARD L IS 2 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source cp.x 0000000000AF0153 Unknown Unknown Unknown libpthread-2.31.s 000014DD0F4808C0 Unknown Unknown Unknown I have also tried to restart to do electronic minimization or any other calculation, but the same error comes if I reading from "restart". I check the forum email list, and found the following suggestion: Oops ... you need to change Modules/qexsd_init.f90 as done here: <https://gitlab.com/QEF/q-e/-/merge_requests/1563/diffs?commit_id=521042c09a 996738e6490693a41ed4b6d0a26746> https://gitlab.com/QEF/q-e/-/merge_requests/1563/diffs?commit_id=521042c09a9 96738e6490693a41ed4b6d0a26746 But I don't how to fix it, do I need to re-compile QE? Could anyone help to let me know how to fix this problem. My job scripts can be found by OneDrive link: https://1drv.ms/u/s!AiS8IhILH_lpitQ4XbjEq0xb4_ILgg?e=j42Slp Any suggestions will be much appreciated. All the best, Kejiang ------------------------------------------------- Dr. Kejiang Li School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing Xueyuan Rd., Haidian District, Beijing 100083, P. R. China https://kejiangli.com/
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