Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Peter Blaha

yes ,We got total forces at the end of scf files. in all four



NO !!!

You got partial forces, because the scf cycle stopped after the default 
of 40 cycles and -fc 0.1   was not converged and thus it never switched 
from partial to total forces (check your dayfile !)


PHONOPY is very clever and it checks if the users did not miss that his 
calculation is not converged.


continue in the directory 2 with another run_lapw -fc 0.1 and make sure 
that it stops because of convergence and not because of 40 cycles.





(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
> 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 

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Luis Ogando
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 :

> 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  > 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.   
>>> 

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA
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 
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 

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Peter Blaha
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
> 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*




___
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--

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA
Dear Luis,

I gave the command for fornce minimization
run -fc 0.1

thank you

On Tue, Jun 14, 2016 at 5:05 PM, Luis Ogando  wrote:

> Dear Dr. Gupta,
>
>When you calculated the energy for each one of the supercells generated
> by phonopy, did you use the "-fc" option for force convergence in the
> "run_lapw" command ?
>All the best,
> Luis
>
>
>
> 2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA :
>
>> 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
>> Wien@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
>>
>>
>
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> Wien mailing list
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-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
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Re: [Wien] Fwd: Phonopy

2016-06-14 Thread GOUTAM KUMAR GUPTA
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 
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
>> Wien@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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
> Wien mailing list
> Wien@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*

Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Luis Ogando
Dear Dr. Gupta,

   When you calculated the energy for each one of the supercells generated
by phonopy, did you use the "-fc" option for force convergence in the
"run_lapw" command ?
   All the best,
Luis



2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA :

> 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
> Wien@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
>
>
___
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Re: [Wien] Fwd: Phonopy

2016-06-14 Thread Peter Blaha

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*




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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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
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