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标题: 31个原子做振动分析问题 [打印本页]

作者
Author: freeEnergy 时间: 2017-12-7 10:24
标题: 31个原子做振动分析问题
最近补数据，用DMOL3对一个31个原子的体系，做振动分析，优化成功，但是振动分析最后总是失败，失败的文件都是一样的，奇怪的是这个结构吸附一个小分子再做振动分析没有错误，我实在不懂哪里出错了，麻烦sob老师帮我看看，不胜感激！下面是输出文件的最后：

finite difference step for: atom 31 coordinate 1 step  1
cubic simple grid used for COSMO

         Total Energy          Binding E    Cnvgnce    Time Iter
Ef       -1330.927434Ha       -8.4398068Ha    5.04E-02 840.7m    1
Ef       -1330.922922Ha       -8.4352941Ha    2.84E-02 840.8m    2
Ef       -1330.927272Ha       -8.4396450Ha    2.73E-02 840.9m    3
Ef       -1330.926739Ha       -8.4391118Ha    1.62E-02 841.0m    4
Ef       -1330.927544Ha       -8.4399160Ha    6.58E-03 841.0m    5
Ef       -1330.927360Ha       -8.4397327Ha    4.64E-03 841.1m    6
Ef       -1330.927397Ha       -8.4397696Ha    2.40E-03 841.2m    7
Ef       -1330.927455Ha       -8.4398274Ha    1.37E-03 841.3m    8
Ef       -1330.927448Ha       -8.4398205Ha    8.82E-04 841.4m    9
Ef       -1330.927423Ha       -8.4397952Ha    2.35E-04 841.5m    10
Ef       -1330.927439Ha       -8.4398110Ha    1.72E-04 841.6m    11
Ef       -1330.927443Ha       -8.4398150Ha    1.27E-04 841.7m    12
Ef       -1330.927448Ha       -8.4398200Ha    9.79E-05 841.7m    13
Ef       -1330.927445Ha       -8.4398170Ha    3.16E-05 841.8m    14
Ef       -1330.927444Ha       -8.4398163Ha    2.58E-05 841.9m    15
Ef       -1330.927444Ha       -8.4398160Ha    1.56E-05 842.0m    16
Ef       -1330.927444Ha       -8.4398162Ha    7.97E-06 842.1m    17
Ef       -1330.927443Ha       -8.4398158Ha    4.79E-06 842.2m    18
Ef       -1330.927443Ha       -8.4398158Ha    3.66E-06 842.3m    19
Ef       -1330.927443Ha       -8.4398157Ha    1.96E-06 842.3m    20
Ef       -1330.927443Ha       -8.4398158Ha    1.61E-06 842.4m    21
Ef       -1330.927443Ha       -8.4398157Ha    1.08E-06 842.5m    22
Ef       -1330.927443Ha       -8.4398157Ha    8.75E-07 842.6m    23

DFT-D corrected derivatives:

df             ATOMIC  COORDINATES (au)                DERIVATIVES (au)
df          x       y       z          x       y       z
df C -0.030589  -0.061798 0.000000 -0.000056 0.000087  -0.000000
df C    2.302635 1.210951 0.000000    0.000052 0.000034  -0.000000
df C    4.637522  -0.132037 0.000000 -0.000098  -0.000192  -0.000000
df C    6.914282 1.286863 0.000000    0.000065 0.000283 0.000000
df C    9.257086  -0.055777 0.000000 -0.000107  -0.000357 0.000000
df C -6.999999 1.363015 0.000000    0.000199 0.000022 0.000000
df C -4.664953 0.019634 0.000000 -0.000082 0.000178 0.000000
df C -2.331845 1.292528 0.000000    0.000009  -0.000102 0.000000
df C -2.346495 3.947087 0.000000 -0.000018  -0.000029 0.000000
df C -0.029458 5.220374 0.000000    0.000180 0.000320  -0.000000
df C    2.296257 3.851629 0.000000    0.000206  -0.000088 0.000000
df N    4.519314 5.213158 0.000000 -0.001239  -0.000317 0.000000
df C    6.835844 4.007478 0.000000    0.000386  -0.000046 0.000000
df C -9.377192 5.439106 0.000000    0.000148 0.000104 0.000000
df C -7.027599 4.055981 0.000000 -0.000092 0.000056 0.000000
df C -4.654123 5.336317 0.000000    0.000083 0.000051 0.000000
df C -4.513359 8.012331 0.000000 -0.000114  -0.000066 0.000000
df C    6.884401  -6.928753 0.000000    0.000137  -0.000380 0.000000
df N    0.087000 7.821691 0.000000    0.000567 0.001339 0.000000
df N -2.449183  -6.590989 0.000000    0.001510  -0.001184 0.000000
df C -0.270712  -8.030905 0.000000    0.000294 0.000335 0.000000
df C    2.151264  -6.781493 0.000000    0.000030 0.000052 0.000000
df C    2.291921  -4.105512 0.000000 -0.000176  -0.000117 0.000000
df C    4.665053  -2.825440 0.000000    0.000240 0.000121  -0.000000
df C    7.014934  -4.208078 0.000000 -0.000335  -0.000254 0.000000
df C    9.335202  -2.776571 0.000000 -0.000049  -0.000100 0.000000
df N -6.881894  -3.982223 0.000000    0.001713 0.000096 0.000000
df C -4.659042  -2.620887 0.000000 -0.000151 0.000084  -0.000000
df C -2.332796  -3.989943 0.000000 -0.000254 0.000481  -0.000000
df C -0.016129  -2.716334 0.000000    0.000067  -0.000085  -0.000000
df Mn 12.583585  -7.479740 0.000000 -0.003117  -0.000325  -0.000000
df  binding energy    -8.4961501Ha    -231.19210eV    -5331.521kcal/mol

Ef       -1330.983778Ha       -8.4961501Ha                842.8m

finite difference step for: atom 31 coordinate 1 step  2
using symmetry related derivatives, trans  2  atom 31  step 0.010 0.000 0.000
transf. 2    -1.000000    0.000000    0.000000
                  0.000000    -1.000000    0.000000
                  0.000000    0.000000    1.000000
   for 4    6.914282    1.286863    0.000000
transformed    -2.331845    1.292528    0.000000    -9.246127    0.005665    0.000000    85.490890 1
transformed    -4.665069    0.019779    0.000000    6.954516    -1.267084    0.000000    49.970793 2
transformed    -6.999956    1.362768    0.000000    4.619629    0.075904    0.000000    21.346733 3
transformed    -9.276716    -0.056133    0.000000    2.342869    -1.342996    0.000000    7.292676 4
transformed    -11.619520    1.286507    0.000000    0.000065    -0.000356    0.000000    0.000000 5
transformed       4.637564    -0.132285    0.000000    -2.276717    -1.419148    0.000000    7.197423 6
transformed       2.302519    1.211097    0.000000    -4.611763    -0.075767    0.000000    21.274095 7
transformed    -0.030589    -0.061798    0.000000    -6.944871    -1.348661    0.000000    50.050119 8
transformed    -0.015939    -2.716357    0.000000    -6.930221    -4.003220    0.000000    64.053730 9
transformed    -2.332976    -3.989643    0.000000    9.286609    -5.276507    0.000000    114.082635 10
transformed    -4.658691    -2.620899    0.000000    6.960894    -3.907762    0.000000    63.724656 11
transformed    -6.881748    -3.982428    0.000000    4.737837    -5.269291    0.000000    50.212526 12
transformed    -9.198278    -2.776748    0.000000    2.421307    -4.063611    0.000000    22.375659 13
transformed       7.014758    -4.208375    0.000000    0.100476    -5.495239    0.000000    30.207742 14
transformed       4.665164    -2.825251    0.000000    -2.249117    -4.112114    0.000000    21.968012 15
transformed       2.291689    -4.105587    0.000000    -4.622593    -5.392450    0.000000    50.446884 16
transformed       2.150925    -6.781600    0.000000    -4.763357    -8.068464    0.000000    87.789671 17
transformed    -9.246835    8.159483    0.000000    2.372750    6.872620    0.000000    52.862850 18
transformed    -2.449434    -6.590961    0.000000    9.170151    -7.877824    0.000000    146.151796 19
transformed       0.086749    7.821719    0.000000    -6.827533    6.534856    0.000000    89.319544 20
transformed    -2.091722    9.261635    0.000000    -9.006003    7.974772    0.000000    144.705083 21
transformed    -4.513698    8.012223    0.000000    -11.427980    6.725360    0.000000    175.829190 22
transformed    -4.654355    5.336243    0.000000    6.965230    4.049379    0.000000    64.911906 23
transformed    -7.027487    4.056170    0.000000    4.592098    2.769307    0.000000    28.756427 24
transformed    -9.377368    5.438808    0.000000    2.242217    4.151945    0.000000    22.266183 25
transformed    -11.697636    4.007301    0.000000    -0.078051    2.720438    0.000000    7.406874 26
transformed       4.519460    5.212953    0.000000    -2.394822    3.926090    0.000000    21.149355 27
transformed       2.296608    3.851617    0.000000    -4.617674    2.564754    0.000000    27.900874 28
transformed    -0.029638    5.220673    0.000000    -6.943920    3.933810    0.000000    63.692889 29
transformed    -2.346306    3.947064    0.000000    -9.260587    2.660201    0.000000    92.835144 30
transformed    -14.936019    8.710471    0.000000    -3.316434    7.423607    0.000000    66.108680 31
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Message: License checkin of MS_dsolid successful
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 2:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 3:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 4:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 5:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 6:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 7:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 8:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 9:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 10:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 11:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...
Errors from parallel task 12:
Error: no symmetry related atom found! (findtr)
Error: no symmetry related atom found! (findtr)
... Calling mpi_abort ...

DMol3.pl message: DMol3 job finished in 14 hr 8 min 33 sec.

作者
Author: sobereva 时间: 2017-12-7 17:49
不清楚。孤立体系我从来不用Dmol3，又贵功能又弱爆

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