标题: 用CP2K计算稀土时，计算不完全，突然暂停，请问是什么原因 [打印本页] 作者Author: smh 时间: 2025-3-12 10:55 标题: 用CP2K计算稀土时，计算不完全，突然暂停，请问是什么原因 用CP2K计算稀土时，计算不完全，突然暂停，请问是什么原因
*** SCF run converged in 29 steps ***
Electronic density on regular grids: -17.9999999999 0.0000000001
Core density on regular grids: 17.9999999998 -0.0000000002
Total charge density on r-space grids: -0.0000000001
Total charge density g-space grids: -0.0000000001
Overlap energy of the core charge distribution: 0.00000013840137
Self energy of the core charge distribution: -100.65506291516769
Core Hamiltonian energy: 24.59208853286017
Hartree energy: 29.72615203677674
Exchange-correlation energy: -8.79992534691926
Dispersion energy: -0.00153810378734