[Wien] Fwd: Phonopy
GOUTAM KUMAR GUPTA
pg201381002 at iitj.ac.in
Tue Jun 14 14:59:50 CEST 2016
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
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(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*
>>
>>
>>
>>
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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: blaha at theochem.tuwien.ac.at
>> <mailto:blaha at theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
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>>
>>
>> --
>> *Goutam Kumar Gupta*
>> *Mob:8561995547*
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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: blaha at 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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