[adf-list] Adflist Digest,Vol 31,第1卷

彼得日元 Peter308在gmail.com
星期一11月14日14:13:00 CET 2016

Dear Mr.Marcel
Thank you for your reply. I got two negative frequencies: -19.575315 and
-9.752930 cm^-1. And the following is my script



#! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
ATOMS
1 Au       1.392311000000      -3.595952000000      -1.031866000000
2 Au      -3.536874000000      -2.074561000000      -1.394354000000
3 Au       0.225584000000      -3.902890000000       1.519815000000
4 Au      -0.678096000000      -1.468656000000       0.117953000000
5 Au       1.052059000000      -1.231285000000      -2.510703000000
6 Au      -1.591747000000      -0.296227000000      -2.512371000000
7 Au      -1.695616000000      -2.455351000000       2.969927000000
8 Au      -3.386274000000      -1.036207000000       1.242161000000
9 Au       3.566619000000      -2.028183000000      -1.390763000000
10 Au       2.589631000000      -2.415392000000       1.242463000000
11 Au      -3.810151000000       0.591389000000      -1.030051000000
12 Au       1.128792000000      -2.348720000000       3.616184000000
13 Au       1.612428000000       0.150198000000       0.118674000000
14 Au      -0.934201000000       1.326726000000       0.119381000000
15 Au       0.538828000000       1.526774000000      -2.517043000000
16 Au       3.121321000000       0.596556000000      -2.359659000000
17 Au      -0.000712000000       0.001668000000       2.423243000000
18 Au      -2.079412000000       2.404556000000      -2.361345000000
19 Au      -2.598742000000       0.195889000000       3.616939000000
20 Au      -0.894566000000      -1.316495000000       5.304570000000
21 Au      -3.489424000000       1.755433000000       1.523353000000
22 Au       4.449230000000      -0.345494000000       0.664941000000
23 Au       5.684648000000      -0.346388000000      -1.917774000000
24 Au       2.976088000000      -0.243190000000       2.973378000000
25 Au      -4.220638000000       3.272381000000      -0.710215000000
26 Au       1.587197000000      -0.114928000000       5.306940000000
27 Au      -1.276822000000       2.701562000000       2.973116000000
28 Au       2.415076000000       3.001639000000      -1.030174000000
29 Au      -0.029446000000       4.101021000000      -1.391591000000
30 Au      -1.925634000000       4.027700000000       0.665678000000
31 Au       0.797473000000       3.451156000000       1.242898000000
32 Au       3.266832000000       2.144984000000       1.523809000000
33 Au      -0.693863000000       1.433503000000       5.305259000000
34 Au       4.944468000000       2.018597000000      -0.712898000000
35 Au       1.468872000000       2.153791000000       3.617901000000
36 Au      -2.544919000000       5.094648000000      -1.920120000000
37 Au      -1.044013000000      -3.003998000000      -2.361009000000
38 Au      -2.519917000000      -3.680083000000       0.661837000000
39 Au      -0.722946000000      -5.294740000000      -0.715823000000
40 Au      -3.143447000000      -4.751433000000      -1.915722000000
END

GUIBONDS
1 1 9 2.0
2 1 39 1.5
3 1 5 1.5
4 1 3 1.5
5 1 10 1.5
6 1 37 1.0
7 1 4 1.0
8 2 11 2.0
9 2 40 1.5
10 2 38 1.0
11 2 37 1.5
12 2 8 1.5
13 2 6 1.5
14 2 4 1.0
15 3 12 1.5
16 3 39 1.5
17 3 10 1.5
18 3 7 1.5
19 3 38 1.5
20 3 4 1.0
21 4 13 1.0
22 4 14 1.0
23 4 17 1.0
24 4 38 1.0
25 4 37 1.0
26 4 8 1.0
27 4 6 1.0
28 5 37 1.0
29 5 16 1.5
30 5 6 1.5
31 5 15 1.5
32 5 9 1.5
33 5 13 1.0
34 6 18 1.5
35 6 37 1.0
36 6 15 1.5
37 6 11 1.0
38 6 14 1.0
39 7 20 2.0
40 7 38 1.0
41 7 8 1.5
42 7 19 1.5
43 7 12 1.5
44 7 17 1.0
45 8 19 1.5
46 8 21 1.5
47 8 11 1.0
48 8 38 1.0
49 8 14 1.0
50 9 23 1.5
51 9 22 1.0
52 9 16 1.5
53 9 10 1.5
54 9 13 1.0
55 10 12 1.5
56 10 24 1.5
57 10 22 1.0
58 10 13 1.0
59 11 25 2.0
60 11 21 1.5
61 11 18 1.5
62 11 14 1.0
63 12 20 1.5
64 12 26 1.5
65 12 17 1.0
66 12 24 1.5
67 13 14 1.0
68 13 17 1.0
69 13 22 1.0
70 13 16 1.0
71 13 32 1.0
72 13 15 1.0
73 14 17 1.0
74 14 30 1.0
75 14 18 1.0
76 14 21 1.0
77 14 31 1.0
78 15 16 1.5
79 15 18 1.5
80 15 28 1.5
81 15 29 1.5
82 16 23 1.5
83 16 28 1.0
84 16 34 1.0
85 16 22 1.0
86 17 19 1.0
87 17 35 1.0
88 17 27 1.0
89 17 24 1.0
90 17 33 1.0
91 18 36 1.5
92 18 29 1.0
93 18 25 1.0
94 18 30 1.0
95 19 21 1.5
96 19 33 1.5
97 19 20 1.5
98 19 27 1.5
99 20 33 2.0
100 20 26 3.0
101 21 25 1.5
102 21 27 1.5
103 21 30 1.5
104 22 24 1.5
105 22 34 1.5
106 22 23 1.5
107 22 32 1.5
108 23 34 2.0
109 24 26 1.5
110 24 32 1.5
111 24 35 1.5
112 25 36 2.0
113 25 30 1.5
114 26 33 3.0
115 26 35 1.5
116 27 33 1.5
117 27 30 1.5
118 27 31 1.5
119 27 35 1.5
120 28 29 2.0
121 28 34 2.0
122 28 32 1.5
123 28 31 2.0
124 29 36 3.0
125 29 30 1.5
126 29 31 1.5
127 30 31 1.0
128 30 36 1.0
129 31 35 1.5
130 31 32 1.5
131 32 35 1.5
132 32 34 1.5
133 33 35 1.5
134 37 40 1.5
135 37 39 1.5
136 37 38 1.5
137 38 39 1.5
138 38 40 1.5
139 39 40 2.0
END

BASIS
type TZP
core Large
createoutput None
END

XC
GGA PBE
END

RELATIVISTIC Scalar ZORA



SCANFREQ -1000 0

AnalyticalFreq
END

NOPRINT LOGFILE

eor


I didn't specify the symmetry, yet i think the structure has a C(3)
symmetry.  BTW, i can't download the software MSC from the link you
provided. Can you upload it again? Thanks.



                                                         With Best Regards

                                                          Peter




2016-11-14 19:59 GMT+08:00 Marcel Swart <marcel.swart at udg.edu>:

> How large are they? If they are smaller than 50i cm-1, then maybe you’re
> dealing with spurious ones. I suppose you already used the ScanFreq
> option to make sure that they are not related to the integration accuracy?
> NB. This also depends on the functional, basis set, inclusion of ZORA, etc.
>
> If they are really imaginary, you can use MSC (
> http://www,marcelswart.eu/msc)
> to distort along these two vibrations,
> then you’ll have to reoptimize and do vib. freqs again.
>
> Oh, and did you use symmetry?
>
> Marcel
>
> Message: 1
> Date: Mon, 14 Nov 2016 12:24:15 +0800
> From: Peter Yen < Peter308在gmail.com >
> To: ADF discussion list <adflist at scm.com>
> Subject: [ADF-LIST] Dear adf users, I obtained a structure which has
> two imaginary frequencies. Any suggestions to remove it ?
> Message-ID:
> <CAHFt0EfP1A_dGRMS_iXH7qL=OT3Zhkv3yV0dVmhhaWveK8djzg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Adf users
> I have tried to optimize a gold cluster Au40, and i have found it has two
> imaginary frequencies. I am wondering any suggestions to remove these two
> imaginary frequencies ? I tried IRC but the progress seem little trapped
> and i am wondering if it is because that there are two negative
> eigenvectors, therefore IRC has trouble decide which direction to choose
> for the pathway to move to nearby local minimas? Can anyone perhaps give me
> any advice ? Many thanks.
>
>
>
> Best Regards
>
> Peter
>
>
>
> --
> Research Assistant,Physics
> Department,NCU,Taiwan
>
>
> _____________________________________
> Prof. Dr. Marcel Swart, FRSC
>
> ICREA Research Professor at
> Institut de Química Computacional i Catàlisi (IQCC)
> Univ. Girona (Spain)
>
> COST Action CM1305 (ECOSTBio) chair
> Girona Seminar 2016 organizer
> IQCC director
> RSC Advances associate editor
> Young Academy of Europe member
>
> web
> http://www.marcelswart.eu
> vCard
> addressbook://www.marcelswart.eu/MSwart.vcf
>
>
>
>
>
>
>
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-- 
Research Assistant,Physics
Department,NCU,Taiwan
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