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[求助]
Dmol3计算周期性体系振动频率时k点的设置问题
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本人用Dmol3做过渡态，当时勾选了frequency，但计算后outmol里只有 +++ Entering Vibrations Section +++ Message: Entering vibrations section Harmonic frequencies will be computed by finite differences. Number of displacements per atom is: 2 Step size for finite differences is: 0.010000 Bohrs Message: License checkin of MS_dmol successful Message: License checkin of MS_dsolid successful Message: DMol3 job finished successfully 并且，在outmol前端也有 Warning: Input k points are used for computing vibrational frequencies They must contain full non-symmetrized set for vibrations, no check is applied Warning: kpoints file must contain full - non-symmetrized set for vibrations, no check is applied 现在我想单独算振动频率，input文件盒kpoint文件如下： # Task parameters Calculate energy Symmetry off Max_memory 2048 # Electronic parameters Spin_polarization unrestricted Charge 0 Basis dnd Pseudopotential none Functional gga(p91) Aux_density octupole Integration_grid fine Occupation thermal 0.0050 Cutoff_Global 5.1000 angstrom Scf_density_convergence 1.0000e-006 Scf_charge_mixing 0.2000 Scf_spin_mixing 0.5000 Scf_iterations 300 Scf_diis 6 pulay # Kpoint definition file (intervals/offset): Kpoints file 1 1 10 0.0000 0.0000 0.0000 g-TS-fre.kpoints # Calculated properties Frequency_analysis on ———————————————————————————— $reciprocal sampling points and weights 0.0000000000 0.0000000000 0.4500000000 0.1000000000 0.0000000000 0.0000000000 0.3500000000 0.1000000000 0.0000000000 0.0000000000 0.2500000000 0.1000000000 0.0000000000 0.0000000000 0.1500000000 0.1000000000 0.0000000000 0.0000000000 0.0500000000 0.1000000000 0.0000000000 0.0000000000 -0.0500000000 0.1000000000 0.0000000000 0.0000000000 -0.1500000000 0.1000000000 0.0000000000 0.0000000000 -0.2500000000 0.1000000000 0.0000000000 0.0000000000 -0.3500000000 0.1000000000 0.0000000000 0.0000000000 -0.4500000000 0.1000000000 $end 这个还是算不了，提示语与找过渡态是一样，请问所谓full-non-symmetrized是什么？具体怎么添加？ |
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2楼2013-04-07 08:28:43
foreverhaozi
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