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[求助]
DMol算频率
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请问各位高手我用DMol算一个体系的频率总是SCF不收敛，thermal 值都加到0.5000还是不成功！我的体系比较大180个硼12个金属 参数设置： # Task parameters Calculate energy Symmetry on Max_memory 2048 # Electronic parameters Spin_polarization unrestricted Charge 0 Basis dnp Pseudopotential none Functional gga(p91) Aux_density octupole Integration_grid fine Occupation thermal 0.5000 Cutoff_Global 5.6000 angstrom Scf_density_convergence 1.0000e-006 Scf_charge_mixing 0.2000 Scf_spin_mixing 0.5000 Scf_iterations 1000 Scf_diis 6 pulay # Print options Print eigval_last_it # Calculated properties Frequency_analysis on Error: SCF iterations not converged in 1000 iterations Message: DMol3 job failed Error: DMol3 exiting Message: License checkin of MS_dmol successful |
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