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【求助】MS5.0中Dmol3计算频率问题 已有13人参与
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优化了一个小分子在金属表面吸附，得到稳定结构后计算energy，同时勾选了frequency，但输出文件中并没有频率计算的结果，有没有高人能够给以指点一二~ 呵呵 谢谢了先！ 输出文件： +++ Entering Vibrations Section +++ Message: Entering vibrations section The following atoms will be used in frequency calculations atom # 28 atom # 29 atom # 30 atom # 31 atom # 32 atom # 33 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 time all done 337.39m 20243.48s |
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乔子末
铁虫 (小有名气)
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请问你 如何修改k-points 文件啊 多谢了呀 求助求助呀 
19楼2014-05-19 09:51:17
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小木虫(金币+0.5):给个红包，谢谢回帖交流
lvjian8596(金币+1):感谢交流！ 2010-07-06 10:36:14
小木虫(金币+0.5):给个红包，谢谢回帖交流
lvjian8596(金币+1):感谢交流！ 2010-07-06 10:36:14
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如果结果的部分没有，你再往前看 ， vibrational frequencies, intensities mode au_amu cm-1 km/mol 1 -0.005429 -27.9 2.84 2 0.000000 0.0 0.17 3 0.000000 0.0 0.09 4 0.000000 0.0 0.03 5 0.000000 0.0 0.04 6 0.000000 0.0 0.10 7 0.000000 0.0 0.15 8 0.008095 41.6 0.00 9 0.014768 75.9 0.12 10 0.015372 79.0 0.00 11 0.021927 112.7 0.47 12 0.025680 132.0 0.49 13 0.029496 151.6 0.29 14 0.031649 162.7 0.08 15 0.032477 166.9 0.32 16 0.033961 174.6 0.04 17 0.042468 218.3 2.28 18 0.044154 227.0 0.27 19 0.046492 239.0 0.49 20 0.050683 260.5 0.37 21 0.066074 339.7 2.43 Frequencies (cm-1) and normal modes 1: -27.9 2: 0.0 3: 0.0 4: 0.0 5: 0.0 6: 0.0 7: 0.0 8: 41.6 9: 75.9 Ge x -0.2054 -0.3925 -0.0582 0.3362 -0.1760 -0.0514 0.0421 -0.2076 0.0607 y 0.2702 0.1333 0.1784 0.1608 -0.2105 0.3778 0.2914 -0.3560 -0.0982 z -0.3320 0.2355 -0.2431 0.1422 0.1747 0.0916 -0.1146 0.1136 -0.4599 Fe x -0.3921 -0.2683 -0.1144 0.2392 -0.1677 -0.0721 0.0457 -0.0151 0.0384 y -0.0774 0.0594 -0.0991 0.0516 -0.0372 0.0596 0.5169 0.1167 0.0426 z 0.2919 -0.1780 -0.0337 0.3453 0.2845 0.0812 -0.0202 -0.0092 0.0270 Fe x 0.3922 0.0657 -0.3031 0.0109 -0.2719 -0.0704 -0.0500 -0.0151 0.0384 |
2楼2010-07-06 10:16:43
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刚刚在输出文件发现这么一段： 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 Thermal smearing overrode tetrahedra Bloechl correction Warning: Mulliken option is state by state for k-points Warning: plotted density is auxiliary density for k-points Warning: Hessian file is not present for requested vibrational restart. 问题应该是出在这，哪位高人能给解释下这段？具体怎么修改？ 谢谢啦~ |
3楼2010-07-06 10:34:22
5楼2010-07-06 17:08:21