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标题: 高斯优化四氧化三铁出现的问题 [打印本页]

作者
Author: li2019 时间: 2019-4-9 10:04
标题: 高斯优化四氧化三铁出现的问题
高斯计算出现的问题，还请老师指导！谢谢！

输入文件如下：

%mem=16GB
%chk=3.chk
%nprocshare=12
#p opt(loose,cartesian) b3lyp/genecp scf=vshift=300

Title Card Required

0 1
Fe                1.01705887 1.00872984 1.00721678
Fe                7.18506438 7.14289221 7.17881156
Fe                5.12202696 1.04073825 5.14426834
Fe                3.07265928 7.14869146 3.05887099
Fe                1.01705887 5.13878322 5.13727016
Fe                7.18506187 3.08129961 3.04546227
Fe                5.15357289 5.14521557 1.01233916
Fe                3.10627830 3.05066866 7.17832443
Fe                4.09700000 4.09700000 4.09700000
Fe                2.04900000 6.14600000 0.00000000
Fe                2.04900000 6.14600000 8.19500000
Fe                6.14600000 2.04900000 0.00000000
Fe                6.14600000 2.04900000 8.19500000
Fe                6.14600000 0.00000000 2.04900000
Fe                6.14600000 8.19500000 2.04900000
Fe                2.04900000 0.00000000 6.14600000
Fe                2.04900000 8.19500000 6.14600000
Fe                0.00000000 2.04900000 6.14600000
Fe                8.19500000 2.04900000 6.14600000
Fe                0.00000000 6.14600000 2.04900000
Fe                8.19500000 6.14600000 2.04900000
Fe                4.09700000 0.00000000 0.00000000
Fe                4.09700000 0.00000000 8.19500000
Fe                4.09700000 8.19500000 0.00000000
Fe                4.09700000 8.19500000 8.19500000
Fe                2.04900000 2.04900000 4.09700000
Fe                6.14600000 6.14600000 4.09700000
Fe                6.14600000 4.09700000 6.14600000
Fe                2.04900000 4.09700000 2.04900000
Fe                0.00000000 4.09700000 0.00000000
Fe                0.00000000 4.09700000 8.19500000
Fe                8.19500000 4.09700000 0.00000000
Fe                8.19500000 4.09700000 8.19500000
Fe                4.09700000 2.04900000 2.04900000
Fe                4.09700000 6.14600000 6.14600000
Fe                0.00000000 0.00000000 4.09700000
Fe                0.00000000 8.19500000 4.09700000
Fe                8.19500000 0.00000000 4.09700000
Fe                8.19500000 8.19500000 4.09700000
O                2.04590773 2.08109851 2.05792790
O                6.11753913 6.07752732 6.16007832
O                4.03300000 8.13000000 6.21000000
O                4.16200000 0.06400000 1.98400000
O                8.13000000 6.21000000 4.03300000
O                0.06400000 1.98400000 4.16200000
O                6.21000000 4.03300000 8.13000000
O                1.98400000 4.16200000 0.06400000
O                0.06400000 4.16200000 1.98400000
O                8.13000000 4.03300000 6.21000000
O                4.16200000 1.98400000 0.06400000
O                4.03300000 6.21000000 8.13000000
O                1.98400000 0.06400000 4.16200000
O                6.21000000 8.13000000 4.03300000
O                2.08960669 6.16720115 6.18816834
O                6.11765647 2.06240444 1.98011837
O                4.09964157 4.10040967 2.06590806
O                4.15196513 4.09300318 6.11414031
O                8.13000000 2.11300000 8.13000000
O                0.06400000 6.08200000 0.06400000
O                0.06400000 0.06400000 6.08200000
O                8.13000000 8.13000000 2.11300000
O                4.13372368 6.09507098 4.09632997
O                4.05145275 2.10637752 4.12905333
O                6.19935323 2.07643920 6.18301412
O                1.99236860 6.10086509 2.03542032
O                2.04590773 4.08807210 4.06490149
O                6.15127040 4.14026124 4.10479570
O                6.08200000 0.06400000 0.06400000
O                2.11300000 8.13000000 8.13000000
O                6.21402049 6.18907592 2.06026515
O                2.04351936 1.99850265 6.14108743
O                -0.03432418 -0.04161779 2.05784472
O                -0.03290076 2.03766122 -0.06577159
O                2.08960669 -0.04216834 -0.02120115
O                6.15137627 8.20234110 8.23776070
O                8.25893272 6.10671660 8.22069158
O                8.21240426 8.18508019 6.09674943
O                4.09166407 -0.01868594 6.20660968
O                6.14566839 -0.00105642 4.05838592
O                2.05183733 8.21599055 4.12239808
O                4.11263225 8.18285792 1.98122745
O                -0.03432418 4.08815528 6.18761779
O                -0.03290076 6.21177159 4.10833878
O                8.21244633 1.99933810 4.08766010
O                8.25890383 4.12329745 2.00928649
O                4.10602932 6.20290925 -0.03471056
O                6.19466034 4.08851418 -0.04211076
O                2.06756769 4.10984616 8.23267587
O                4.16208950 2.00123419 8.22536686
O                2.11300000 6.21000000 -1.98400000
O                2.11300000 8.13000000 -0.06400000
O                0.06400000 6.08200000 8.25900000
O                1.98400000 6.08200000 10.17900000
O                6.21000000 2.11300000 -1.98400000
O                8.13000000 2.11300000 -0.06400000
O                6.08200000 0.06400000 8.25900000
O                6.08200000 1.98400000 10.17900000
O                6.21000000 -1.98400000 2.11300000
O                8.13000000 -0.06400000 2.11300000
O                6.08200000 8.25900000 0.06400000
O                6.08200000 10.17900000 1.98400000
O                2.11300000 -1.98400000 6.21000000
O                2.11300000 -0.06400000 8.13000000
O                0.06400000 8.25900000 6.08200000
O                1.98400000 10.17900000 6.08200000
O                -1.98400000 2.11300000 6.21000000
O                -0.06400000 2.11300000 8.13000000
O                8.25900000 0.06400000 6.08200000
O                10.17900000 1.98400000 6.08200000
O                -1.98400000 6.21000000 2.11300000
O                -0.06400000 8.13000000 2.11300000
O                8.25900000 6.08200000 0.06400000
O                10.17900000 6.08200000 1.98400000
O                4.03300000 -1.98400000 -0.06400000
O                4.03300000 -0.06400000 -1.98400000
O                4.03300000 -1.98400000 8.13000000
O                4.16200000 0.06400000 10.17900000
O                4.03300000 8.13000000 -1.98400000
O                4.16200000 10.17900000 0.06400000
O                4.16200000 8.25900000 10.17900000
O                4.16200000 10.17900000 8.25900000
O                -1.98400000 4.03300000 -0.06400000
O                -0.06400000 4.03300000 -1.98400000
O                -1.98400000 4.03300000 8.13000000
O                0.06400000 4.16200000 10.17900000
O                8.13000000 4.03300000 -1.98400000
O                10.17900000 4.16200000 0.06400000
O                8.25900000 4.16200000 10.17900000
O                10.17900000 4.16200000 8.25900000
O                -1.98400000 -0.06400000 4.03300000
O                -0.06400000 -1.98400000 4.03300000
O                -1.98400000 8.13000000 4.03300000
O                0.06400000 10.17900000 4.16200000
O                8.13000000 -1.98400000 4.03300000
O                10.17900000 0.06400000 4.16200000
O                8.25900000 10.17900000 4.16200000
O                10.17900000 8.25900000 4.16200000

1 72 1.0 73 1.0 74 1.0 40 1.0
2 41 1.0 75 1.0 76 1.0 77 1.0
3 78 1.0 79 1.0 63 1.0 64 1.0
4 62 1.0 65 1.0 80 1.0 81 1.0
5 82 1.0 83 1.0 54 1.0 66 1.0
6 55 1.0 67 1.0 84 1.0 85 1.0
7 86 1.0 87 1.0 56 1.0 70 1.0
8 57 1.0 71 1.0 88 1.0 89 1.0
9 67 1.0 62 1.0 56 1.0 66 1.0 63 1.0
10 47 1.0 59 1.0 90 1.0 65 1.0 91 1.0
11 88 1.0 93 1.0 92 1.0 69 1.0 51 1.0
12 68 1.0 95 1.0 94 1.0 50 1.0 55 1.0 87 1.0
13 89 1.0 97 1.0 64 1.0 58 1.0 96 1.0
14 99 1.0 68 1.0 98 1.0 79 1.0 43 1.0 55 1.0
15 101 1.0 100 1.0 53 1.0 70 1.0 61 1.0 81 1.0
16 52 1.0 103 1.0 102 1.0 78 1.0 60 1.0 71 1.0
17 105 1.0 80 1.0 54 1.0 42 1.0 104 1.0
18 60 1.0 45 1.0 107 1.0 106 1.0 82 1.0 71 1.0
19 49 1.0 108 1.0 109 1.0 64 1.0 84 1.0
20 110 1.0 59 1.0 83 1.0 111 1.0 48 1.0 65 1.0
21 70 1.0 112 1.0 113 1.0 44 1.0 61 1.0 85 1.0
22 115 1.0 114 1.0 50 1.0 74 1.0
23 78 1.0 96 1.0 117 1.0 116 1.0 103 1.0 89 1.0
24 119 1.0 118 1.0 81 1.0 91 1.0 86 1.0 100 1.0
25 121 1.0 120 1.0 51 1.0 69 1.0 42 1.0 75 1.0
26 45 1.0 52 1.0 63 1.0 40 1.0 66 1.0 71 1.0
27 53 1.0 44 1.0 62 1.0 67 1.0 41 1.0 70 1.0
28 67 1.0 46 1.0 41 1.0 49 1.0 57 1.0 64 1.0
29 47 1.0 48 1.0 65 1.0 56 1.0 66 1.0 40 1.0
30 48 1.0 122 1.0 123 1.0 47 1.0 59 1.0 73 1.0
31 82 1.0 124 1.0 107 1.0 88 1.0 125 1.0
32 87 1.0 85 1.0 127 1.0 126 1.0 112 1.0 95 1.0
33 46 1.0 58 1.0 128 1.0 129 1.0 49 1.0
34 63 1.0 50 1.0 55 1.0 40 1.0 43 1.0
35 51 1.0 62 1.0 42 1.0 41 1.0 54 1.0
36 60 1.0 72 1.0 131 1.0 130 1.0 52 1.0
37 104 1.0 111 1.0 133 1.0 132 1.0 80 1.0 83 1.0
38 84 1.0 134 1.0 135 1.0 79 1.0
39 136 1.0 61 1.0 137 1.0 77 1.0 53 1.0 44 1.0
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Fe 0
lanl2dz
****
O 0
6-31g(d)
****

Fe 0
lanl2dz

下面是输出结果报错的地方，附件是out文件：
Rotational constants (GHZ):    0.0073746    0.0073690    0.0073036
Leave Link  202 at Tue Apr  9 08:50:10 2019, MaxMem= 2147483648 cpu:    0.2
(Enter /nuist/u/home/caoh/gaussian/g09/l301.exe)
General basis read from cards:  (5D, 7F)
  WANTED AN INTEGER AS INPUT.
  FOUND A FLOATING POINT NUMBER AS INPUT.
  1 72 1.0 73 1.0 74 1.0 40 1.0

   ?
Error termination via Lnk1e in /nuist/u/home/caoh/gaussian/g09/l301.exe at Tue Apr  9 08:50:11 2019.

作者
Author: Novice 时间: 2019-4-9 10:49
关键词加上geom=connectivity，或者把坐标后面到赝势之间的连接关系删除，文件最后最好空两行吧

作者
Author: h840473807 时间: 2019-4-9 11:42
你输出报错的原因楼上已经解答了。
顺便说一下，四氧化三铁一般是有净磁矩的，也就是体系内存在不成对的电子。如果真的是要研究一个这样的团簇，应该用开壳层，并考虑自旋多重度的设置问题，以及是否有自旋极化，并使用stable=opt检验该自旋态是否为基态，至少你现在这样闭壳层，多重度为1是肯定不行的。
如果是想计算四氧化三铁固体体相，或者表面催化，建议用第一性原理软件，比如VASP,对于有自旋极化的体系的处理，非常方便。

作者
Author: zjxitcc 时间: 2019-4-9 11:58
本帖最后由 zjxitcc 于 2019-4-9 12:00 编辑

赞同楼上所答，不过有一点，这么大的体系，stable=opt是做不动的。如果你不清楚这个体系问啥这么切出来，电荷和自旋多重度分别是多少，那么还是别用高斯的好（就算输入文件格式无误，结果也毫无意义）。而且搞个这么大的团簇，别是直接从cif去掉盒子就拿来算，那就很有问题了。这种体系还是适合用VASP, QE等等来算。

By the way，是nprocshared不是nprocshare。

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