[adf-list] Adflist Digest,Vol 31,第1卷

彼得日元 Peter308在gmail.com
星期一11月15日15:25:09 CET 2016

Dear Mr.Marcel
The two negative frequencies become positive after the " frequency scan " ,
can you please tell me what it means ?  I actually not very clear about
this
part. And which option  i used in the script that might lead to these
negative frequencies ?  Thank you !



                                                With Best Regards

                                                 Peter


2016-11-14 21:13 GMT+08:00 Peter Yen < Peter308在gmail.com >:

> 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
>



-- 
Research Assistant,Physics
Department,NCU,Taiwan
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