Dear Dr. Gupta,

   As said by Prof. Blaha, you need "total forces" after each :FGLXXX value
and not "partial forces".
   As far as I remember, the "total forces" are written when we use the
"-fc" option in the run_lapw command, but I may be wrong (I used phonopy a
long time ago).
   Are you using the last version of Wien2k ?
   All the best,
                  Luis



2016-06-14 9:59 GMT-03:00 GOUTAM KUMAR GUPTA <pg201381...@iitj.ac.in>:

> Dear Blaha
>
> yes ,We got total forces at the end of scf files. in all four
> (1,2,3,4.scf) cases similar as is given below
>
>
>  TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
> :FGL001:   1.ATOM                 1.990164939    -2.355025345
> -65.852619662 partial forces
> :FGL002:   2.ATOM                 1.657758789    -1.528141986
> -64.563203275 partial forces
> :FGL003:   3.ATOM                 2.013110308    -1.951678770
> -64.915794333 partial forces
> :FGL004:   4.ATOM                 2.451424441    -3.530262985
> -64.201093381 partial forces
> :FGL005:   5.ATOM                 2.294023235    -2.328282552
> -66.121235468 partial forces
> :FGL006:   6.ATOM                 2.281756255    -2.503371769
> -65.852014480 partial forces
> :FGL007:   7.ATOM                 2.483043895    -2.268896721
> -65.759165770 partial forces
> :FGL008:   8.ATOM                 2.251816983    -2.203155260
> -65.936127413 partial forces
> :FGL009:   9.ATOM                -3.052289087     2.939861042
> -66.094300563 partial forces
> :FGL010:  10.ATOM                -0.599014079     3.263575430
> -65.959690814 partial forces
> :FGL011:  11.ATOM                -3.223069731     0.791636940
> -66.022929979 partial forces
> :FGL012:  12.ATOM                -2.242891255     2.324666166
> -65.733212483 partial forces
> :FGL013:  13.ATOM                -2.199401257     2.094741650
> -65.160993875 partial forces
> :FGL014:  14.ATOM                -2.473559698     2.305400782
> -66.496348972 partial forces
> :FGL015:  15.ATOM                -2.302700322     2.579912628
> -65.824566358 partial forces
> :FGL016:  16.ATOM                -2.250917678     2.324730213
> -65.670671242 partial forces
> :FGL017:  17.ATOM                 0.214944844    -0.284376783
> -15.836377639 partial forces
> :FGL018:  18.ATOM                 0.297510232    -0.303509473
> -14.441741135 partial forces
> :FGL019:  19.ATOM                 0.293112648    -0.291986071
> -14.422855669 partial forces
> :FGL020:  20.ATOM                 0.281616807    -0.261084822
> -14.465997554 partial forces
> :FGL021:  21.ATOM                 0.271838320    -0.285211390
> -14.327164373 partial forces
> :FGL022:  22.ATOM                 0.305299216    -0.276612467
> -14.366359346 partial forces
> :FGL023:  23.ATOM                 0.265761316    -0.302861429
> -14.401710048 partial forces
> :FGL024:  24.ATOM                 0.291894876    -0.275752692
> -14.331712080 partial forces
> :FGL025:  25.ATOM                -0.265260467     0.279435202
> -14.331092051 partial forces
> :FGL026:  26.ATOM                -0.330767287     0.255016650
> -14.313112143 partial forces
> :FGL027:  27.ATOM                -0.253125457     0.320850994
> -14.322299591 partial forces
> :FGL028:  28.ATOM                -0.296503620     0.285197097
> -14.390960216 partial forces
> :FGL029:  29.ATOM                -0.398359429     0.434231849
> -14.354896890 partial forces
> :FGL030:  30.ATOM                -2.507166788    -0.842105453
> -15.130272087 partial forces
> :FGL031:  31.ATOM                 0.223976324     1.244921444
> -14.738357888 partial forces
> :FGL032:  32.ATOM                -0.277295252     0.286440989
> -14.423164962 partial forces
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> ~
> (END)
>
>
>
> Thanks
>
>
> On Tue, Jun 14, 2016 at 5:43 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at
> > wrote:
>
>> phonopy (and I) has asked you if at the end of the file  2.scf there are
>> lines (for all atoms) with
>>
>> :FGL0xx   ......   total
>>
>> where xx referes to atom-numbers.
>>
>> Yes or no ?
>>
>>
>> On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote:
>>
>>> Dear Sir,
>>>
>>> We are using the wurzite (structure) of ZnS.
>>> I know that phonopy want primitive cell so i choose the P cell only.
>>> Yes, we have mailed the infromation which the phonopy print after the
>>> last command line
>>> that is
>>> mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
>>>          _
>>>
>>>    _ __ | |__   ___  _ __   ___   _ __  _   _
>>>   | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>>   | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>>   | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>>   |_|                            |_|    |___/
>>>                                        1.10.0
>>>
>>> **********************************************************
>>> ****    Wien2k FORCE_SETS support is experimental.    ****
>>> ****        Your feedback would be appreciated.       ****
>>> **********************************************************
>>> It is assumed that there is no symmetrically-equivalent atoms in
>>> '1.scf' at wien2k calculation.
>>>
>>> Drift force of 1.scf
>>>    0.00053796  -0.00033949  -0.08833666
>>> This drift force was subtracted from forces.
>>> 2.scf does not contain necessary information.
>>> Plese check if there are "FGL" lines with
>>> "total forces" are required.
>>> FORCE_SETS could not be created.
>>>                   _
>>>     ___ _ __   __| |
>>>    / _ \ '_ \ / _` |
>>>   |  __/ | | | (_| |
>>>    \___|_| |_|\__,_|
>>>
>>> In addition, i also checked the scf file fo each struct file which is
>>> looking good as per knowledge. in the last of the scf file gives the sum
>>> of forces.
>>>
>>> thank you
>>>
>>>
>>>
>>>
>>> On Tue, Jun 14, 2016 at 3:18 PM, Peter Blaha
>>> <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>>
>>> wrote:
>>>
>>>     Did you check what phonopy prints at the very end ????
>>>
>>>     > 2.scf does not contain necessary information.
>>>     > Plese check if there are "FGL" lines with
>>>     > "total forces" are required.
>>>
>>>     Nobody can guess what happened, without more details.
>>>
>>>     PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS  ???
>>>
>>>     Remember Phonopy wants P cells only (no F), and in addition in some
>>>     cases we had problems with hexagonal cases (but others as yours,
>>>     namely to few displacements and thus wrong phonons....)
>>>
>>>
>>>
>>>     On 06/14/2016 10:38 AM, GOUTAM KUMAR GUPTA wrote:
>>>
>>>         Dear sir
>>>         I  want to calculate the phonon spectrum of ZnS using the phonopy
>>>         1.10.0. so in this order, i  followed these steps:
>>>         mkstruct
>>>         init_lapw
>>>         phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"
>>>         so it generate the four files
>>>         ZnS.structS-001
>>>         ZnS.structS-002
>>>         ZnS.structS-003
>>>         ZnS.structS-004
>>>         after this process, i calculated the scf file of each struct
>>> file by
>>>         making directory of each struct file separetly then copy into
>>>         the ZnS
>>>         directory then i would like to compute the total force so i gave
>>> the
>>>         command " phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf "
>>>            which showing the following error
>>>
>>>         [ambeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf
>>> 4.scf
>>>                   _
>>>             _ __ | |__   ___  _ __   ___   _ __  _   _
>>>            | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>>            | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>>            | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>>            |_|                            |_|    |___/
>>>                                                 1.10.0
>>>
>>>         **********************************************************
>>>         ****    Wien2k FORCE_SETS support is experimental.    ****
>>>         ****        Your feedback would be appreciated.       ****
>>>         **********************************************************
>>>         It is assumed that there is no symmetrically-equivalent atoms in
>>>         '1.scf' at wien2k calculation.
>>>
>>>         Drift force of 1.scf
>>>             0.00053796  -0.00033949  -0.08833666
>>>         This drift force was subtracted from forces.
>>>         2.scf does not contain necessary information.
>>>         Plese check if there are "FGL" lines with
>>>         "total forces" are required.
>>>         FORCE_SETS could not be created.
>>>                            _
>>>              ___ _ __   __| |
>>>             / _ \ '_ \ / _` |
>>>            |  __/ | | | (_| |
>>>             \___|_| |_|\__,_|
>>>
>>>         --
>>>         *Goutam Kumar Gupta*
>>>         *Mob:8561995547*
>>>
>>>
>>>
>>>
>>>         _______________________________________________
>>>         Wien mailing list
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>>>
>>>     --
>>>
>>>                                            P.Blaha
>>>
>>> --------------------------------------------------------------------------
>>>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>>     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>>>     Email: bl...@theochem.tuwien.ac.at
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>>>
>>>
>>> --
>>> *Goutam Kumar Gupta*
>>> *Mob:8561995547*
>>>
>>>
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>>>
>> --
>>
>>                                       P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
>> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>> --------------------------------------------------------------------------
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>>
>
>
>
> --
> *Goutam Kumar Gupta*
> *Mob:8561995547*
>
> _______________________________________________
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