[Wien] Fwd: Phonopy
Luis Ogando
lcodacal at gmail.com
Tue Jun 14 15:07:45 CEST 2016
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 <pg201381002 at 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 <pblaha at 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 at 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
>>> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at 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 at 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
>>> Wien at zeus.theochem.tuwien.ac.at
>>> <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>>
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>>> --
>>>
>>> P.Blaha
>>>
>>> --------------------------------------------------------------------------
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>>> Email: blaha at theochem.tuwien.ac.at
>>> <mailto:blaha at theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
>>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>>>
>>> --------------------------------------------------------------------------
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at <mailto:
>>> Wien at zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>>
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>>>
>>>
>>> --
>>> *Goutam Kumar Gupta*
>>> *Mob:8561995547*
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>> --
>>
>> P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>> --------------------------------------------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
>
> --
> *Goutam Kumar Gupta*
> *Mob:8561995547*
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160614/78ce2454/attachment.html>
-------------- next part --------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
More information about the Wien
mailing list