[DFTB-Plus-User] Missing child: SlaterKosterfiles while running modes.
siddheshwar chopra
sidhusai at gmail.com
Wed May 2 05:18:36 CEST 2018
Dear Ben,
The problem got resolved. I am getting the following output:
Starting main program
Vibrational modes (cm-1):
1 -2.84
2 -2.27
3 -0.75
4 0.17
5 2.19
6 2.76
7 92.98
8 159.06
9 172.02
10 206.03
11 212.67
12 238.43
13 263.05
14 268.24
15 288.72
16 312.09
17 318.30
18 324.91
19 330.38
20 347.47
21 353.87
22 371.46
23 378.53
24 407.17
25 411.95
26 437.17
27 462.13
28 477.75
29 493.00
30 516.22
31 517.03
32 551.93
33 568.20
34 577.25
35 748.82
36 765.21
37 771.87
38 807.52
39 836.36
40 882.00
41 887.33
42 936.17
43 953.64
44 1006.71
45 1017.38
46 1049.42
47 1153.61
48 1163.53
49 1182.05
50 1213.35
51 1236.51
52 1356.88
53 1432.75
54 1470.20
55 1490.61
56 1511.93
57 1557.60
58 1575.75
59 1576.99
60 1626.38
Writing eigenmodes to vibrations.tag
Plotting eigenmodes:
1 2 3 4 5
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59 60
Are these : 1 -2.842 2 -2.273 and 3 -0.75, the imaginary
frequencies? What do you suggest to get rid of them?
I got 60 mode files produced by "modes". How do I visualize them Sir?
Regards,
On Wed, May 2, 2018 at 7:08 AM, siddheshwar chopra <sidhusai at gmail.com>
wrote:
> Dear Ben,
> I am glad to know about the solution to this.
> Thank you so much. I will report back on this.
>
> Regards,
>
> On Wed 2 May, 2018 5:55 am Ben Hourahine, <benjamin.hourahine at strath.ac.uk>
> wrote:
>
>> Hello Siddheshwar,
>>
>> The modes_in.hsd file has some errors, Try:
>>
>>
>> Geometry= Genformat {ATOM COORDS...}
>>
>> SlaterKosterFiles = Type2FileNames {
>> Prefix = "./"
>> Separator = "-"
>> Suffix = ".skf"
>> LowerCaseTypeName = No
>> }
>>
>> Hessian {
>> <<< "hessian.out"
>> }
>>
>> DisplayModes{
>> PlotModes= 1:-1
>> Animate= Yes
>> XMakeMol= Yes
>> }
>>
>>
>> The Hamiltonian and the angular momentum is only relevant to DFTB+ (and
>> was being ignored, so removing the SK block for modes).
>>
>> Regards
>>
>> Ben
>>
>> On 01/05/18 14:34, siddheshwar chopra wrote:
>>
>> Dear All,
>> Anybody faced the same issue? I am unable to run "modes" due to this
>> error. The "dftb+" is however running very well and picking up the .skf
>> file easily (in the same location). Is it a bug or what?
>> Any help please.
>>
>> Regards,
>>
>> On Fri, Apr 27, 2018 at 9:00 AM, siddheshwar chopra <sidhusai at gmail.com>
>> wrote:
>>
>>> Dear Sir,
>>> I am trying to run "modes" using modes_in.hsd. But I am getting the
>>> following error: The SK file is in the same location as that of the
>>> modes_in.hsd file.
>>>
>>> modes modes_in.hsd
>>> ============================================================
>>> ====================
>>> MODES 0.01
>>> ============================================================
>>> ====================
>>>
>>> Interpreting input file 'modes_in.hsd'
>>> ------------------------------------------------------------
>>> --------------------
>>> ERROR!
>>> -> Missing child: SlaterKosterFiles
>>> Path: modes
>>> #################################################
>>>
>>> Input file:
>>>
>>> Geometry= Genformat {ATOM COORDS...}
>>> Hamiltonian = DFTB { # DFTB Hamiltonian
>>> SCC = Yes # Use self consistent charges
>>> SlaterKosterFiles = Type2FileNames {
>>> Prefix = "./"
>>> Separator = "-"
>>> Suffix = ".skf"
>>> LowerCaseTypeName = No
>>> }
>>>
>>> Hessian {
>>> <<< "hessian.out"
>>> }
>>> DisplayModes{
>>> PlotModes= 1:-1
>>> Animate= Yes
>>> XMakeMol= Yes
>>> }
>>>
>>> MaxAngularMomentum { # Maximal l-value of the various species
>>> B = "p"
>>> }
>>> }
>>> ParserOptions {
>>> ParserVersion = 5
>>> }
>>>
>>>
>>> Regards,
>>>
>>> On Fri, Apr 27, 2018 at 8:58 AM, siddheshwar chopra <sidhusai at gmail.com>
>>> wrote:
>>>
>>>> Dear Sir,
>>>> I am trying to run "modes" using modes_in.hsd. But I am getting the
>>>> following error: The SK file is in the same location as that of the
>>>> modes_in.hsd file.
>>>>
>>>> modes modes_in.hsd
>>>> ============================================================
>>>> ====================
>>>> MODES 0.01
>>>> ============================================================
>>>> ====================
>>>>
>>>> Interpreting input file 'modes_in.hsd'
>>>> ------------------------------------------------------------
>>>> --------------------
>>>> ERROR!
>>>> -> Missing child: SlaterKosterFiles
>>>> Path: modes
>>>> #################################################
>>>>
>>>> Input file:
>>>>
>>>> Geometry= Genformat {ATOM COORDS...}
>>>> Hamiltonian = DFTB { # DFTB Hamiltonian
>>>> SCC = Yes # Use self consistent charges
>>>> SlaterKosterFiles = Type2FileNames {
>>>> Prefix = "./"
>>>> Separator = "-"
>>>> Suffix = ".skf"
>>>> LowerCaseTypeName = No
>>>> }
>>>>
>>>> Hessian {
>>>> <<< "hessian.out"
>>>> }
>>>> DisplayModes{
>>>> PlotModes= 1:-1
>>>> Animate= Yes
>>>> XMakeMol= Yes
>>>> }
>>>>
>>>> MaxAngularMomentum { # Maximal l-value of the various species
>>>> B = "p"
>>>> }
>>>> }
>>>> ParserOptions {
>>>> ParserVersion = 5
>>>> }
>>>>
>>>>
>>>> Regards,
>>>>
>>>> --
>>>> *Dr. Siddheshwar chopra,*
>>>>
>>>>
>>>> *M.Sc., Ph.D (Physics) Assistant Professor (Physics), *
>>>> *Amity University, Noida, India.*
>>>>
>>>>
>>>
>>>
>>> --
>>> *Dr. Siddheshwar chopra,*
>>>
>>>
>>> *M.Sc., Ph.D (Physics) Assistant Professor (Physics), *
>>> *Amity University, Noida, India.*
>>>
>>>
>>
>>
>> --
>> *Dr. Siddheshwar chopra,*
>>
>>
>> *M.Sc., Ph.D (Physics) Assistant Professor (Physics), *
>> *Amity University, Noida, India.*
>>
>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing listDFTB-Plus-User at mailman.zfn.uni-bremen.dehttps://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>>
>> --
>> Dr. B. Hourahine, SUPA, Department of Physics,
>> University of Strathclyde, John Anderson Building,
>> 107 Rottenrow, Glasgow G4 0NG, UK.
>> +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>>
>> 2013/4 THE Awards Entrepreneurial University of the Year
>> 2012/13 THE Awards UK University of the Year
>>
>> The University of Strathclyde is a charitable body,
>> registered in Scotland, number SC015263
>>
>> _______________________________________________
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>
>
--
*Dr. Siddheshwar chopra,*
*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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