计算化学公社

标题: 用gaussian优化Tb-MOF结构一直不结束问题的求助 [打印本页]

作者
Author: 尐儿1 时间: 2023-11-22 11:47
标题: 用gaussian优化Tb-MOF结构一直不结束问题的求助
各位老师好，我在优化Tb-MOF材料时出现如下的问题，体系共133个原子，运行时间结束时结果也没有报错，就停止计算了，然后使用倒数第二步优化结果继续优化，目前已经优化13天了，也没有报错但是就是不出结果。请问老师们这个现象正常吗？我应该怎么解决这个问题？输入文件如下：
%mem=120MW
%chk=C:\Users\14718\Desktop\mof\m-Asp-1.chk
# opt=cartesian b3lyp/genecp scrf=(solvent=water,read,smd)
geom=connectivity em=gd3

m-Asp-1

-1 1
Tb                0.21070222 -0.58637439 -0.01496577
O                -2.02718678 -0.91242039 -0.90608877
O                -1.24676878 -2.92728739 -0.37265077
O                0.99969422 -2.57812539 0.80483123
O                0.11857122 1.48041561 -1.27328277
O                2.55252822 2.45505261 0.15671923
O                2.83461322 0.28297061 -0.25466977
C                -2.81864978 2.69151161 -1.39050177
C                -3.92806078 3.47918361 -1.74647377
C                -1.64506778 3.30359661 -0.88088777
C                -2.16468078 -2.19793839 -0.79256277
C                -0.61922478 2.21976461 -0.49806077
C                3.28992222 1.40310661 -0.28292077
O                0.48311522 -1.25505439 -3.86120177
C                1.44344122 -1.66826339 -3.03522077
C                2.52527922 -2.31282639 -3.73875077
C                3.28021622 -3.51023239 -2.36755677
C                4.24754822 -4.38495539 -3.86004877
O                5.46997022 -4.01681139 -3.61774277
O                1.35348422 -1.46934639 -1.81566377
O                3.72000822 -5.08660839 -4.64964977
N                4.05982078 -2.71403761 -2.17996523
H                -0.18525978 -0.77616739 -3.33438377
H                3.33398222 -1.62846039 -3.96337577
H                2.20230722 -2.84654739 -4.61050677
H                2.60215022 -4.14485239 -2.38703877
H                5.57389422 -3.41225439 -2.81624177
H                5.19101478 -3.51524561 -1.15339223
H                3.60361078 -2.14596261 -0.70726523
O                1.06702422 0.50406661 1.76486223
O                -0.71733078 1.98980461 0.69784523
O                -1.74704678 -0.68603539 1.52276723
C                0.94016622 -2.52926039 2.04567723
C                -3.85406478 4.93630961 -1.50331877
C                -1.56462478 4.75477161 -0.65222677
C                -2.68216078 5.54935361 -1.00136777
C                -4.90653378 6.03345161 -1.84121577
O                -4.80322278 6.27930661 -3.09151577
O                -5.63591178 6.73814661 -1.15524277
O                -6.19799978 3.44528261 -2.65414277
C                -5.21633478 2.64616561 -2.18611777
O                0.66458822 4.81748261 0.25825423
C                -0.24483878 5.48192961 -0.19497677
O                -0.08677578 6.87371461 -0.27224577
O                -5.40029378 1.43980061 -2.12107077
C                -3.48907878 -2.97564339 -1.22797077
O                -2.97248278 -2.57065239 1.64166223
C                -2.80467678 -1.34502739 1.77688223
C                -4.60542378 -2.18464039 -1.57078477
C                -3.57092678 -4.42312939 -1.46347377
C                -5.77943778 -2.79551039 -2.07138477
C                -4.73981778 -5.04068539 -1.96745477
C                -2.55515178 -5.48900539 -1.04630477
C                -5.86015178 -4.25322939 -2.31146677
C                -6.82648678 -1.69433139 -2.41411477
O                -2.59671678 -5.77214939 0.11840123
O                -1.76144678 -6.27996239 -1.83262677
O                -6.71969578 -1.44884639 -3.66390077
O                -7.55563978 -0.99083339 -1.72887777
O                -8.11933478 -4.28153239 -3.22809377
C                -7.13434678 -5.08186839 -2.76682777
O                -7.31559378 -6.29024539 -2.70956777
O                2.67498822 1.83261161 2.50590723
O                3.39302822 0.31699361 -2.50203077
C                4.83444522 1.74026461 -0.74856577
C                5.67075122 2.72345561 -0.16392077
C                5.53036922 0.90547061 -1.68262777
C                7.10892822 2.80999261 -0.42389877
C                6.95965022 0.98719661 -1.94746177
C                4.58645722 0.21269361 -2.63054777
C                7.80999722 1.96641061 -1.35350577
C                7.98433322 3.55620061 0.57855023
O                9.27594022 3.41865461 0.39354523
O                7.52850222 3.99831761 1.62076123
O                5.13710522 -0.30225039 -3.79160177
C                9.35014222 2.27840161 -1.92104077
O                10.02290022 1.22275461 -2.33840877
O                9.83907522 3.42235061 -1.89134377
C                2.20239722 0.58171261 2.20804323
O                -0.05269978 -2.89776439 2.70415923
C                2.35636222 -2.07874739 2.50893023
C                2.97347422 -0.73735839 2.49035923
C                4.32123622 -0.60826039 2.89275923
C                3.10372122 -3.22831039 2.86992123
C                5.05243722 -1.75151739 3.26635623
C                4.44386022 -3.09936139 3.28266223
C                6.46746622 -1.33640739 3.70175923
O                6.45563622 -1.31215839 4.97541723
O                6.36242322 -4.32014839 4.07878623
C                5.25989622 -4.42121039 3.58569123
O                7.46735622 -0.95688539 3.08651623
O                4.74711222 -5.69537939 3.31948523
C                -4.08406278 -0.40580939 2.37698623
C                -5.13156678 -0.94295139 3.20872223
C                -4.35948278 0.92471361 1.96401423
C                -6.37524078 -0.24031839 3.51813023
C                -4.67515978 -2.14509739 3.99015423
C                -5.59545178 1.63691561 2.27897423
C                -6.64759778 1.09479861 3.10339123
O                -3.55203078 -2.57617239 3.86501823
O                -5.42453178 -2.48072139 5.11429123
C                -5.98031678 2.81287461 1.42714923
O                -7.21901578 3.23515061 1.66415523
O                -5.35047578 3.15476261 0.44129023
C                -7.69335300 2.21392000 3.74472900
O                -8.85528800 1.56156900 4.07155000
O                -7.60248200 3.41226000 3.90551200
H                0.31268922 7.13671661 -1.13263577
H                -4.00794478 5.79964561 -3.37540477
H                -6.03521978 3.60131061 -3.60159877
H                -7.66516078 3.44769961 0.83920223
H                -9.17000700 1.07574400 3.28070100
H                -6.07286378 -3.19131139 4.97750723
H                -7.13645678 -0.74292839 4.12538823
H                -3.59519478 1.42734461 1.35726623
H                -4.77513478 -6.14454039 -2.09334077
H                -4.56959278 -1.07952539 -1.44455877
H                -7.95979178 -4.11932339 -4.17343377
H                -5.92567278 -1.92930239 -3.94637977
H                -1.66319378 -5.94016539 -2.73332477
H                -2.64896878 6.65327561 -0.87967577
H                -2.85541478 1.58563661 -1.50862277
H                7.41532922 0.27844161 -2.64642677
H                5.21614822 3.43337861 0.53559323
H                9.65574500 3.58378900 -0.57425600
H                10.41425122 1.31314061 -3.23736077
H                5.18376522 0.45524461 -4.41904177
H                4.99475922 -5.99668739 2.41636323
H                7.39131322 -1.17046639 5.19564523
H                2.60969122 -4.22403439 2.84093123
H                4.80667322 0.38973161 2.92263323
H                2.51081622 3.15777561 -0.52047277
H                3.10252522 2.28179661 1.72775223

1 4 1.0 20 1.0 30 1.0 31 1.0 5 1.0 7 1.0 2 1.0 3 1.0 32 1.0
2 11 1.0
3 11 2.0
4 33 1.0
5 12 1.0
6 13 1.0 132 1.0
7 13 2.0
8 9 1.5 10 1.5 122 1.0
9 34 1.0 41 1.0
10 12 1.0 35 1.0
11 46 1.0
12 31 2.0
13 65 1.0
14 15 1.0 23 1.0
15 16 1.0 20 2.0
16 24 1.0 25 1.0 17 1.0
17 22 1.0 26 1.0 18 1.0
18 19 1.0 21 2.0
19 27 1.0
20
21
22 29 1.0 28 1.0
23
24
25
26
27
28
29
30 79 2.0
31
32 48 1.0
33 80 2.0 81 1.0
34 36 1.5 37 1.0
35 36 1.5 43 1.0
36 121 1.0
37 38 2.0 39 2.0
38 109 1.0
39
40 41 1.0 110 1.0
41 45 2.0
42 43 2.0
43 44 1.0
44 108 1.0
45
46 49 1.5 50 1.0
47 48 2.0
48 93 1.0
49 51 1.5 117 1.0
50 52 1.5 53 1.0
51 54 1.0 55 1.0
52 54 1.5 116 1.0
53 56 2.0 57 1.0
54 61 1.0
55 58 2.0 59 2.0
56
57 120 1.0
58 119 1.0
59
60 61 1.0 118 1.0
61 62 2.0
62
63 79 1.0 133 1.0
64 70 2.0
65 66 1.5 67 1.5
66 68 1.0 124 1.0
67 69 1.0 70 1.0
68 71 1.5 72 1.0
69 71 1.5 123 1.0
70 75 1.0
71 76 1.0
72 73 1.0 74 2.0
73
74
75 127 1.0
76 77 1.0 78 2.0
77 126 1.0
78
79 82 1.0
80
81 82 1.0 84 1.5
82 83 1.5
83 85 1.5 131 1.0
84 86 1.5 130 1.0
85 86 1.0 87 1.0
86 90 1.0
87 88 1.0 91 2.0
88 129 1.0
89 90 2.0
90 92 1.0
91
92 128 1.0
93 94 1.5 95 1.5
94 96 1.0 97 1.0
95 98 1.0 115 1.0
96 99 1.5 114 1.0
97 100 2.0 101 1.0
98 99 1.5 102 1.0
99 105 1.0
100
101 113 1.0
102 103 1.5 104 2.0
103 111 1.0
104
105 106 1.0 107 2.0
106 112 1.0
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133

C H O N 0
6-31g*
****
Tb 0
MWB54
****

Tb 0
MWB54

(, 下载次数 Times of downloads: 5)

作者
Author: 北大-陶豫 时间: 2023-11-22 16:15
这么大的玩意，还在Windows电脑上跑？趁早搞个Linux服务器，用Linux高斯，多核计算，才是正途。

作者
Author: zjxitcc 时间: 2023-11-22 16:52
你需要的不是解决这个（些）问题，而是换成CP2K/QE/VASP等擅长周期性计算的第一性原理程序跑

作者
Author: 尐儿1 时间: 2023-11-22 18:11

北大-陶豫发表于 2023-11-22 16:15
这么大的玩意，还在Windows电脑上跑？趁早搞个Linux服务器，用Linux高斯，多核计算，才是正途。

嗯嗯，好的谢谢老师的回复。我用的就是Linux服务器，上传的文件是本地计算机里的，可能造成了误导。

作者
Author: 尐儿1 时间: 2023-11-22 18:15

zjxitcc 发表于 2023-11-22 16:52
你需要的不是解决这个（些）问题，而是换成CP2K/QE/VASP等擅长周期性计算的第一性原理程序跑

谢谢老师的回复，我尝试一下这些程序。但是如果我继续用高斯进行计算的话会出结果吗？

作者
Author: zjxitcc 时间: 2023-11-22 19:21

尐儿1 发表于 2023-11-22 18:15
谢谢老师的回复，我尝试一下这些程序。但是如果我继续用高斯进行计算的话会出结果吗？

可能可以，但不是目前这么算。

欢迎光临计算化学公社 (http://bbs.keinsci.com/)