Dear QE-Users, I am doing CPMD with cp.x for iron oxide system following the official tutorial which introduced two steps (Step1: Reaching the electronic ground state; Step 2: Relax the system) before doing cpmd.
However, in both the electronic minimization and ionic minimization processes, I found that the force cannot converge (forc_conv_thr=1.0D-3 cannot be satisfied), while it is relative easy for electronic energy and total energy to converge (ekin_conv_thr=1.0D-6, etot_conv_thr= 1.0D-4). I am wondering whether this is caused by that the initial crystal structure is not fully relaxed with the current pseudopotential. Is it necessary to do "vc-relax" with pw.x before doing CPMD with cp.x ? If yes, which parameters should be kept to be the same in both pw.x and cp.x? Any comment or suggestion will be much appreciated. Thanks, 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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