phonopy-users

Re: [Phonopy-users] help phonopy

[Atsushi T. <atz...@gm...>]

Hi,

1.scf may not contain necessary information. So you may be carefully
following the instruction written in the phonopy documentation. Then,
please check if there are "FGL" lines with "total forces". If you can
not manage it, I have really no idea. For many years, I haven't used
Wien2k. You can also send your question to the Wien2k mailing list
(Peter said OK previously). In this case, you should give more
information about your calculation setting of Wien2k.

Togo

On Wed, Jan 22, 2020 at 4:23 PM habib rozale <hr...@gm...> wrote:
>
> dear user;
> I installed the phonopy package for phonon calculation. I have used the cubique GaAs structure for exemple  for phonon calculation so i make a supercell (2 * 2 * 2) and initialize the structure. after I excute this command: 'phonopy --wien2k -f 1.scf 2.scf  3.scf 4.scf'
> I have this error
>
>
>
>         _
>   _ __ | |__   ___  _ __   ___   _ __  _   _
>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>  |_|                            |_|    |___/
>                                        2.4.2
>
> Calculator interface: wien2k
> Displacements were read from "phonopy_disp.yaml".
> 1. 1.scf does not contain necessary information.
> Plese check if there are "FGL" lines with
> "total forces" are required.
> Traceback (most recent call last):
>   File "/home/user/.local/bin/phonopy", line 448, in <module>
>     log_level=log_level)
>   File "/home/user/.local/lib/python2.7/site-packages/phonopy/interface/calculator.py", line 409, in create_FORCE_SETS
>     verbose=(log_level > 0))
>   File "/home/user/.local/lib/python2.7/site-packages/phonopy/interface/wien2k.py", line 79, in parse_set_of_forces
>     if check_forces(forces, num_atoms, filename, verbose=verbose):
>   File "/home/user/.local/lib/python2.7/site-packages/phonopy/interface/vasp.py", line 87, in check_forces
>     if len(forces) != num_atom:
> TypeError: object of type 'bool' has no len()
>
> cordialy
>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...

[Phonopy-users] Size of Supercell in DIM tag

[Hitanshu S. <hit...@gm...>]

Hello Phonopy users,

Please bear with a rookie doubt. Why do we use the DIM tag? Isn't the VASP
(DFT) relaxed cell itself a supercell.
Let's say I generate a large randomized special quasi-random structure of
48 atoms. Why can't I then directly use this cell to find displacements
instead of making a 2x2x2 or other kind of bigger cell?
Also, please help me understand how should I choose the size? Should it be
2x2x2 or 3x3x3 or bigger, also should I make it cubic if my DFT relaxed
supercell isn't cubic? Eg. (for the latter): If my DFT relaxed supercell is
a 3x2x1 sqs, then should I use 2x3x6 in the DIM tag in PHONOPY?

Yours sincerely,
Hitanshu Sachania
Indian Institute of Technology Madras

Re: [Phonopy-users] normal mode analysis with phonopy

[Alexa K. <ake...@gm...>]

It could depend on choice of primitive axis. Did you try --pa=auto ? You
could test it to see if you are defining primitve axis properly.

HTH.



On Thu, Jan 23, 2020, 4:11 PM Margarita Shepelenko <
mar...@we...> wrote:

> Just realized that there are a few typos in my original message. Here is
> the corrected version:
>
>
>
> Dear Prof. Togo,
>
> I use phonopy for phonon calculations in VASP of the materials I am
> working on.
>
> One of them possesses unconventional monoclinic space group I2/a and
> conventional unit cell, which is doubly primitive.
>
> To do the calculations in VASP I had to transform the cell to conventional
> C2/c, and for phonon calculations I set primitive axes “0.5 0.5 0  -0.5 0.5
> 0  0 0 1”.
>
> Finally I analyzed the results that I got and realized that Au and Bg
> modes completely switched (I compared to the irreducible representation of
> the optical modes predicted by the group theory).
>
> May be you have any clue what I did wrong or what could be a source for
> such a mistake?
>
> Thank you for your concern,
>
> Margarita
>
>
>
>
>
>
>
>
>
> *From:* Margarita Shepelenko <mar...@we...>
> *Sent:* Thursday, January 23, 2020 12:40 PM
> *To:* pho...@li...
> *Subject:* [Phonopy-users] normal mode analysis with phonopy
>
>
>
> Dear Prof. Togo,
>
> I use phonopy for phonon calculations in VASP of the materials I am
> working on.
>
> One of them processes unconventional monoclinic space group setting I2/a
> and conventional unit cell which is doubly primitive.
>
> To do the calculations in VASP I had to transform the cell to conventional
> C2/c, and for phonon calculations I set primitive axes “0.5 0.5  -0.5 0.5
> 0  0 0 1”.
>
> Finally I analyzed the results that I got and realized that Au and Bg
> modes completely switched (I compared to the irreducible representation of
> the optical modes predicted by the group theory).
>
> May you have any clue what I did wrong or what could be a source for such
> a mistake?
>
> Thank you for your concern,
>
> Margarita
>
>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>

Re: [Phonopy-users] normal mode analysis with phonopy

[Margarita S. <mar...@we...>]

Just realized that there are a few typos in my original message. Here is the corrected version:

Dear Prof. Togo,
I use phonopy for phonon calculations in VASP of the materials I am working on.
One of them possesses unconventional monoclinic space group I2/a and conventional unit cell, which is doubly primitive.
To do the calculations in VASP I had to transform the cell to conventional C2/c, and for phonon calculations I set primitive axes "0.5 0.5 0  -0.5 0.5 0  0 0 1".
Finally I analyzed the results that I got and realized that Au and Bg modes completely switched (I compared to the irreducible representation of the optical modes predicted by the group theory).
May be you have any clue what I did wrong or what could be a source for such a mistake?
Thank you for your concern,
Margarita




From: Margarita Shepelenko <mar...@we...>
Sent: Thursday, January 23, 2020 12:40 PM
To: pho...@li...
Subject: [Phonopy-users] normal mode analysis with phonopy

Dear Prof. Togo,
I use phonopy for phonon calculations in VASP of the materials I am working on.
One of them processes unconventional monoclinic space group setting I2/a and conventional unit cell which is doubly primitive.
To do the calculations in VASP I had to transform the cell to conventional C2/c, and for phonon calculations I set primitive axes "0.5 0.5  -0.5 0.5 0  0 0 1".
Finally I analyzed the results that I got and realized that Au and Bg modes completely switched (I compared to the irreducible representation of the optical modes predicted by the group theory).
May you have any clue what I did wrong or what could be a source for such a mistake?
Thank you for your concern,
Margarita

[Phonopy-users] normal mode analysis with phonopy

[Margarita S. <mar...@we...>]

Dear Prof. Togo,
I use phonopy for phonon calculations in VASP of the materials I am working on.
One of them processes unconventional monoclinic space group setting I2/a and conventional unit cell which is doubly primitive.
To do the calculations in VASP I had to transform the cell to conventional C2/c, and for phonon calculations I set primitive axes "0.5 0.5  -0.5 0.5 0  0 0 1".
Finally I analyzed the results that I got and realized that Au and Bg modes completely switched (I compared to the irreducible representation of the optical modes predicted by the group theory).
May you have any clue what I did wrong or what could be a source for such a mistake?
Thank you for your concern,
Margarita

[Phonopy-users] help phonopy

[habib r. <hr...@gm...>]

dear user;
I installed the phonopy package for phonon calculation. I have used the
cubique GaAs structure for exemple  for phonon calculation so i make a
supercell (2 * 2 * 2) and initialize the structure. after I excute this
command: 'phonopy --wien2k -f 1.scf 2.scf  3.scf 4.scf'
I have this error



        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                       2.4.2

Calculator interface: wien2k
Displacements were read from "phonopy_disp.yaml".
1. 1.scf does not contain necessary information.
Plese check if there are "FGL" lines with
"total forces" are required.
Traceback (most recent call last):
  File "/home/user/.local/bin/phonopy", line 448, in <module>
    log_level=log_level)
  File
"/home/user/.local/lib/python2.7/site-packages/phonopy/interface/calculator.py",
line 409, in create_FORCE_SETS
    verbose=(log_level > 0))
  File
"/home/user/.local/lib/python2.7/site-packages/phonopy/interface/wien2k.py",
line 79, in parse_set_of_forces
    if check_forces(forces, num_atoms, filename, verbose=verbose):
  File
"/home/user/.local/lib/python2.7/site-packages/phonopy/interface/vasp.py",
line 87, in check_forces
    if len(forces) != num_atom:
TypeError: object of type 'bool' has no len()

cordialy

Re: [Phonopy-users] Help

[habib r. <hr...@gm...>]

dear friends;
thanks for reply, I made this commend and I have the same problem

thank you


Le dim. 19 janv. 2020 à 22:37, Seyed Vahid Hosseini <
vah...@gm...> a écrit :

> Hello Dear
> The problem is that after finishing your scf file computed by Wein2K, you
> should run this command:
>
> % phonopy --wien2k -f case-001.scf case-002.scf ...
>
> This command reads the forces and displacement for the output files and produces the FORCE_SETS file .
>
> Then the file is ready to compute the phonon dispersion curve.
>
> Best Regard
>
> Vahdi
>
>
> On Sun, Jan 19, 2020 at 9:40 PM habib rozale <hr...@gm...> wrote:
>
>> dear user;
>> I installed the phonopy package for phonon calculation. I have used the
>> cubique GaAs structure for exemple  for phonon calculation so i make a
>> supercell (2 * 2 * 2) and initialize the structure. after I excute this
>> command 'phonopy --wien2k -c 1.struct band.conf'
>> I have this error
>>
>>
>>
>>   _ __ | |__   ___  _ __   ___   _ __  _   _
>>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>  |_|                            |_|    |___/
>>                                        2.4.2
>>
>> Python version 2.7.15
>> Spglib version 1.13.0
>> Calculator interface: wien2k
>> Crystal structure was read from "1.struct".
>> Band structure mode
>> Settings:
>>   Supercell: [2 2 2]
>>   Primitive matrix:
>>     [1. 0. 0.]
>>     [0. 1. 0.]
>>     [0. 0. 1.]
>> Spacegroup: Cm (8)
>> Use -v option to watch primitive cell, unit cell, and supercell
>> structures.
>>
>>
>> "FORCE_SETS" was not found.
>>   ___ _ __ _ __ ___  _ __
>>  / _ \ '__| '__/ _ \| '__|
>> |  __/ |  | | | (_) | |
>>  \___|_|  |_|  \___/|
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>

Re: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Atsushi T. <atz...@gm...>]

Hi,

If I understand correctly, if you could reproduce Gruneisen parameters, you
should get the same value of the thermal conductivity. Then what you have
to do is careful calculation of Gruneisen parameter. Though I am not at all
an expert of QE-pw, I am not sure how good you can compute gruneisen
parameters using QE-pw as far as the previous discussion.
https://sourceforge.net/p/phonopy/mailman/message/36881568/

Togo

On Mon, Jan 20, 2020 at 9:57 PM Sushil Auluck <sa...@gm...> wrote:

> Kappa depends on temperature.
>
> On Mon, 20 Jan 2020, 10:43 Abhinav nag, <abh...@gm...> wrote:
>
>> Thanks Sir Uma mahendra. But as given in there reference folder  the
>> value of thermal conductivity calculated by mdcThermal guys is 1.4 but we
>> are getting 0.310 Wm-1K-1.  I have compared the grenusian.yaml with the
>> reference too and the values are different for our case which finally
>> leads to mismatch in the value of thermal conductivity.
>> If anyone has done upto grenusian.yaml using phonopy interfaced with
>> Quantum espresso then that may be helpful for me to check step by step.
>>
>> On Mon, Jan 20, 2020 at 10:36 AM Abhinav nag <abh...@gm...>
>> wrote:
>>
>>> Convergence and relaxation of structure is done. Iam using the QE
>>> version 6.4. and Phonopy 2.4.2.
>>>
>>> Is there any special tips while proceeding for phonopy using Quantum
>>> espresso like choosing special type of pseudopotentials.
>>>
>>> On Sun, Jan 19, 2020, 6:14 PM Sushil Auluck <sa...@gm...> wrote:
>>>
>>>> Check your input files and compare with files in example...lattice
>>>> const etc. Convergence etc
>>>> Check the QE version...
>>>>
>>>> On Sun, 19 Jan 2020, 17:29 Abhinav nag, <abh...@gm...> wrote:
>>>>
>>>>> Yes Sir, SnSe was given in the examples that's why we choose SnSe for
>>>>> a comparative study.
>>>>> But still there is lot of difference between the values.
>>>>>
>>>>> On Sun, Jan 19, 2020, 4:37 PM Sushil Auluck <sa...@gm...> wrote:
>>>>>
>>>>>> Try to first reproduce the values given in the examples.  Make sure
>>>>>> you are using SAME input files.  Better to ask the mdcthermalc code team.
>>>>>>
>>>>>> On Sun, 19 Jan 2020, 14:38 Abhinav nag, <abh...@gm...> wrote:
>>>>>>
>>>>>>> Thanks For the reply Sir.
>>>>>>>
>>>>>>> Yes I compared the values for thermal conductivity as given in the
>>>>>>> software too.
>>>>>>> At 300K the value given in the software is 1.486 Wm-1K-1 whereas
>>>>>>> value we are getting is 0.310.
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> On Sun, Jan 19, 2020, 12:59 PM Sushil Auluck <sa...@gm...>
>>>>>>> wrote:
>>>>>>>
>>>>>>>> Did you compare your values  of thermal conductivity with the ones
>>>>>>>> provided in the software  ?
>>>>>>>>
>>>>>>>> On Sun, 19 Jan 2020, 12:27 Abhinav nag, <abh...@gm...>
>>>>>>>> wrote:
>>>>>>>>
>>>>>>>>> Hello Team Phonopy,
>>>>>>>>> I am trying to calculate the thermal conductivity of SnSe. So I
>>>>>>>>> just checked and got to know that your code Phonopy is the base for
>>>>>>>>> proceeding for thermal conductivity.
>>>>>>>>> Using Quantum Espresso and phonopy we generated the grenusian and
>>>>>>>>> finally calculated the thermal conductivity using mDCThermalC
>>>>>>>>> Code .
>>>>>>>>> <https://github.com/Baijianlu/mDCThermalC>
>>>>>>>>>
>>>>>>>>> I tried this for Carbon and SnSe and finally calculated the
>>>>>>>>> thermal conductivity but there is a lot of mismatch compared to
>>>>>>>>> experimental results.
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>    - For SnSe the value of thermal conductivity at 300K must be
>>>>>>>>>    around 1.6 Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
>>>>>>>>>    - Similar behavior is observed for Carbon in Diamond
>>>>>>>>>    structure, there we are getting thermal conductivity at 300K about 6400
>>>>>>>>>    Wm-1K-1 but the experimental value is around 2000 Wm-1K-1.
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> I am still not getting why this is happening.
>>>>>>>>> Please find the attached folder and kindly suggest your views. The
>>>>>>>>> Kappa file corresponds to the final results we obtained using mDCThermal
>>>>>>>>> Code.
>>>>>>>>>  SnSe.zip
>>>>>>>>> <https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> --
>>>>>>>>>
>>>>>>>>> *Thanks,*
>>>>>>>>>
>>>>>>>>> *Abhinav Nag,*
>>>>>>>>>
>>>>>>>>> *PhD Scholar(Physics),*
>>>>>>>>>
>>>>>>>>> *Central University of Himachal Pradesh,*
>>>>>>>>>
>>>>>>>>> _______________________________________________
>>>>>>>>> Phonopy-users mailing list
>>>>>>>>> Pho...@li...
>>>>>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>>>>>
>>>>>>>> _______________________________________________
>>>>>>>> Phonopy-users mailing list
>>>>>>>> Pho...@li...
>>>>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> Phonopy-users mailing list
>>>>>>> Pho...@li...
>>>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>>>
>>>>>> _______________________________________________
>>>>>> Phonopy-users mailing list
>>>>>> Pho...@li...
>>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>>
>>>>> _______________________________________________
>>>>> Phonopy-users mailing list
>>>>> Pho...@li...
>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>
>>>> _______________________________________________
>>>> Phonopy-users mailing list
>>>> Pho...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>
>>>
>>
>> --
>>
>> *Thanks,*
>>
>> *Abhinav Nag,*
>>
>> *PhD Scholar(Physics),*
>>
>> *Central University of Himachal Pradesh,*
>>
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>


-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...

Re: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Sushil A. <sa...@gm...>]

Kappa depends on temperature.

On Mon, 20 Jan 2020, 10:43 Abhinav nag, <abh...@gm...> wrote:

> Thanks Sir Uma mahendra. But as given in there reference folder  the value
> of thermal conductivity calculated by mdcThermal guys is 1.4 but we are
> getting 0.310 Wm-1K-1.  I have compared the grenusian.yaml with the
> reference too and the values are different for our case which finally
> leads to mismatch in the value of thermal conductivity.
> If anyone has done upto grenusian.yaml using phonopy interfaced with
> Quantum espresso then that may be helpful for me to check step by step.
>
> On Mon, Jan 20, 2020 at 10:36 AM Abhinav nag <abh...@gm...> wrote:
>
>> Convergence and relaxation of structure is done. Iam using the QE version
>> 6.4. and Phonopy 2.4.2.
>>
>> Is there any special tips while proceeding for phonopy using Quantum
>> espresso like choosing special type of pseudopotentials.
>>
>> On Sun, Jan 19, 2020, 6:14 PM Sushil Auluck <sa...@gm...> wrote:
>>
>>> Check your input files and compare with files in example...lattice const
>>> etc. Convergence etc
>>> Check the QE version...
>>>
>>> On Sun, 19 Jan 2020, 17:29 Abhinav nag, <abh...@gm...> wrote:
>>>
>>>> Yes Sir, SnSe was given in the examples that's why we choose SnSe for a
>>>> comparative study.
>>>> But still there is lot of difference between the values.
>>>>
>>>> On Sun, Jan 19, 2020, 4:37 PM Sushil Auluck <sa...@gm...> wrote:
>>>>
>>>>> Try to first reproduce the values given in the examples.  Make sure
>>>>> you are using SAME input files.  Better to ask the mdcthermalc code team.
>>>>>
>>>>> On Sun, 19 Jan 2020, 14:38 Abhinav nag, <abh...@gm...> wrote:
>>>>>
>>>>>> Thanks For the reply Sir.
>>>>>>
>>>>>> Yes I compared the values for thermal conductivity as given in the
>>>>>> software too.
>>>>>> At 300K the value given in the software is 1.486 Wm-1K-1 whereas
>>>>>> value we are getting is 0.310.
>>>>>>
>>>>>>
>>>>>>
>>>>>> On Sun, Jan 19, 2020, 12:59 PM Sushil Auluck <sa...@gm...>
>>>>>> wrote:
>>>>>>
>>>>>>> Did you compare your values  of thermal conductivity with the ones
>>>>>>> provided in the software  ?
>>>>>>>
>>>>>>> On Sun, 19 Jan 2020, 12:27 Abhinav nag, <abh...@gm...>
>>>>>>> wrote:
>>>>>>>
>>>>>>>> Hello Team Phonopy,
>>>>>>>> I am trying to calculate the thermal conductivity of SnSe. So I
>>>>>>>> just checked and got to know that your code Phonopy is the base for
>>>>>>>> proceeding for thermal conductivity.
>>>>>>>> Using Quantum Espresso and phonopy we generated the grenusian and
>>>>>>>> finally calculated the thermal conductivity using mDCThermalC Code
>>>>>>>> .
>>>>>>>> <https://github.com/Baijianlu/mDCThermalC>
>>>>>>>>
>>>>>>>> I tried this for Carbon and SnSe and finally calculated the thermal
>>>>>>>> conductivity but there is a lot of mismatch compared to experimental
>>>>>>>> results.
>>>>>>>>
>>>>>>>>
>>>>>>>>    - For SnSe the value of thermal conductivity at 300K must be
>>>>>>>>    around 1.6 Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
>>>>>>>>    - Similar behavior is observed for Carbon in Diamond structure,
>>>>>>>>    there we are getting thermal conductivity at 300K about 6400 Wm-1K-1 but
>>>>>>>>    the experimental value is around 2000 Wm-1K-1.
>>>>>>>>
>>>>>>>>
>>>>>>>> I am still not getting why this is happening.
>>>>>>>> Please find the attached folder and kindly suggest your views. The
>>>>>>>> Kappa file corresponds to the final results we obtained using mDCThermal
>>>>>>>> Code.
>>>>>>>>  SnSe.zip
>>>>>>>> <https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>
>>>>>>>>
>>>>>>>>
>>>>>>>> --
>>>>>>>>
>>>>>>>> *Thanks,*
>>>>>>>>
>>>>>>>> *Abhinav Nag,*
>>>>>>>>
>>>>>>>> *PhD Scholar(Physics),*
>>>>>>>>
>>>>>>>> *Central University of Himachal Pradesh,*
>>>>>>>>
>>>>>>>> _______________________________________________
>>>>>>>> Phonopy-users mailing list
>>>>>>>> Pho...@li...
>>>>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> Phonopy-users mailing list
>>>>>>> Pho...@li...
>>>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>>>
>>>>>> _______________________________________________
>>>>>> Phonopy-users mailing list
>>>>>> Pho...@li...
>>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>>
>>>>> _______________________________________________
>>>>> Phonopy-users mailing list
>>>>> Pho...@li...
>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>
>>>> _______________________________________________
>>>> Phonopy-users mailing list
>>>> Pho...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>
>>> _______________________________________________
>>> Phonopy-users mailing list
>>> Pho...@li...
>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>
>>
>
> --
>
> *Thanks,*
>
> *Abhinav Nag,*
>
> *PhD Scholar(Physics),*
>
> *Central University of Himachal Pradesh,*
>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>

Re: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Abhinav n. <abh...@gm...>]

Thanks Sir Uma mahendra. But as given in there reference folder  the value
of thermal conductivity calculated by mdcThermal guys is 1.4 but we are
getting 0.310 Wm-1K-1.  I have compared the grenusian.yaml with the
reference too and the values are different for our case which finally
leads to mismatch in the value of thermal conductivity.
If anyone has done upto grenusian.yaml using phonopy interfaced with
Quantum espresso then that may be helpful for me to check step by step.

On Mon, Jan 20, 2020 at 10:36 AM Abhinav nag <abh...@gm...> wrote:

> Convergence and relaxation of structure is done. Iam using the QE version
> 6.4. and Phonopy 2.4.2.
>
> Is there any special tips while proceeding for phonopy using Quantum
> espresso like choosing special type of pseudopotentials.
>
> On Sun, Jan 19, 2020, 6:14 PM Sushil Auluck <sa...@gm...> wrote:
>
>> Check your input files and compare with files in example...lattice const
>> etc. Convergence etc
>> Check the QE version...
>>
>> On Sun, 19 Jan 2020, 17:29 Abhinav nag, <abh...@gm...> wrote:
>>
>>> Yes Sir, SnSe was given in the examples that's why we choose SnSe for a
>>> comparative study.
>>> But still there is lot of difference between the values.
>>>
>>> On Sun, Jan 19, 2020, 4:37 PM Sushil Auluck <sa...@gm...> wrote:
>>>
>>>> Try to first reproduce the values given in the examples.  Make sure you
>>>> are using SAME input files.  Better to ask the mdcthermalc code team.
>>>>
>>>> On Sun, 19 Jan 2020, 14:38 Abhinav nag, <abh...@gm...> wrote:
>>>>
>>>>> Thanks For the reply Sir.
>>>>>
>>>>> Yes I compared the values for thermal conductivity as given in the
>>>>> software too.
>>>>> At 300K the value given in the software is 1.486 Wm-1K-1 whereas value
>>>>> we are getting is 0.310.
>>>>>
>>>>>
>>>>>
>>>>> On Sun, Jan 19, 2020, 12:59 PM Sushil Auluck <sa...@gm...>
>>>>> wrote:
>>>>>
>>>>>> Did you compare your values  of thermal conductivity with the ones
>>>>>> provided in the software  ?
>>>>>>
>>>>>> On Sun, 19 Jan 2020, 12:27 Abhinav nag, <abh...@gm...> wrote:
>>>>>>
>>>>>>> Hello Team Phonopy,
>>>>>>> I am trying to calculate the thermal conductivity of SnSe. So I just
>>>>>>> checked and got to know that your code Phonopy is the base for proceeding
>>>>>>> for thermal conductivity.
>>>>>>> Using Quantum Espresso and phonopy we generated the grenusian and
>>>>>>> finally calculated the thermal conductivity using mDCThermalC Code .
>>>>>>> <https://github.com/Baijianlu/mDCThermalC>
>>>>>>>
>>>>>>> I tried this for Carbon and SnSe and finally calculated the thermal
>>>>>>> conductivity but there is a lot of mismatch compared to experimental
>>>>>>> results.
>>>>>>>
>>>>>>>
>>>>>>>    - For SnSe the value of thermal conductivity at 300K must be
>>>>>>>    around 1.6 Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
>>>>>>>    - Similar behavior is observed for Carbon in Diamond structure,
>>>>>>>    there we are getting thermal conductivity at 300K about 6400 Wm-1K-1 but
>>>>>>>    the experimental value is around 2000 Wm-1K-1.
>>>>>>>
>>>>>>>
>>>>>>> I am still not getting why this is happening.
>>>>>>> Please find the attached folder and kindly suggest your views. The
>>>>>>> Kappa file corresponds to the final results we obtained using mDCThermal
>>>>>>> Code.
>>>>>>>  SnSe.zip
>>>>>>> <https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>
>>>>>>>
>>>>>>>
>>>>>>> --
>>>>>>>
>>>>>>> *Thanks,*
>>>>>>>
>>>>>>> *Abhinav Nag,*
>>>>>>>
>>>>>>> *PhD Scholar(Physics),*
>>>>>>>
>>>>>>> *Central University of Himachal Pradesh,*
>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> Phonopy-users mailing list
>>>>>>> Pho...@li...
>>>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>>>
>>>>>> _______________________________________________
>>>>>> Phonopy-users mailing list
>>>>>> Pho...@li...
>>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>>
>>>>> _______________________________________________
>>>>> Phonopy-users mailing list
>>>>> Pho...@li...
>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>
>>>> _______________________________________________
>>>> Phonopy-users mailing list
>>>> Pho...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>
>>> _______________________________________________
>>> Phonopy-users mailing list
>>> Pho...@li...
>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
>

-- 

*Thanks,*

*Abhinav Nag,*

*PhD Scholar(Physics),*

*Central University of Himachal Pradesh,*

Re: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Abhinav n. <abh...@gm...>]

Convergence and relaxation of structure is done. Iam using the QE version
6.4. and Phonopy 2.4.2.

Is there any special tips while proceeding for phonopy using Quantum
espresso like choosing special type of pseudopotentials.

On Sun, Jan 19, 2020, 6:14 PM Sushil Auluck <sa...@gm...> wrote:

> Check your input files and compare with files in example...lattice const
> etc. Convergence etc
> Check the QE version...
>
> On Sun, 19 Jan 2020, 17:29 Abhinav nag, <abh...@gm...> wrote:
>
>> Yes Sir, SnSe was given in the examples that's why we choose SnSe for a
>> comparative study.
>> But still there is lot of difference between the values.
>>
>> On Sun, Jan 19, 2020, 4:37 PM Sushil Auluck <sa...@gm...> wrote:
>>
>>> Try to first reproduce the values given in the examples.  Make sure you
>>> are using SAME input files.  Better to ask the mdcthermalc code team.
>>>
>>> On Sun, 19 Jan 2020, 14:38 Abhinav nag, <abh...@gm...> wrote:
>>>
>>>> Thanks For the reply Sir.
>>>>
>>>> Yes I compared the values for thermal conductivity as given in the
>>>> software too.
>>>> At 300K the value given in the software is 1.486 Wm-1K-1 whereas value
>>>> we are getting is 0.310.
>>>>
>>>>
>>>>
>>>> On Sun, Jan 19, 2020, 12:59 PM Sushil Auluck <sa...@gm...> wrote:
>>>>
>>>>> Did you compare your values  of thermal conductivity with the ones
>>>>> provided in the software  ?
>>>>>
>>>>> On Sun, 19 Jan 2020, 12:27 Abhinav nag, <abh...@gm...> wrote:
>>>>>
>>>>>> Hello Team Phonopy,
>>>>>> I am trying to calculate the thermal conductivity of SnSe. So I just
>>>>>> checked and got to know that your code Phonopy is the base for proceeding
>>>>>> for thermal conductivity.
>>>>>> Using Quantum Espresso and phonopy we generated the grenusian and
>>>>>> finally calculated the thermal conductivity using mDCThermalC Code .
>>>>>> <https://github.com/Baijianlu/mDCThermalC>
>>>>>>
>>>>>> I tried this for Carbon and SnSe and finally calculated the thermal
>>>>>> conductivity but there is a lot of mismatch compared to experimental
>>>>>> results.
>>>>>>
>>>>>>
>>>>>>    - For SnSe the value of thermal conductivity at 300K must be
>>>>>>    around 1.6 Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
>>>>>>    - Similar behavior is observed for Carbon in Diamond structure,
>>>>>>    there we are getting thermal conductivity at 300K about 6400 Wm-1K-1 but
>>>>>>    the experimental value is around 2000 Wm-1K-1.
>>>>>>
>>>>>>
>>>>>> I am still not getting why this is happening.
>>>>>> Please find the attached folder and kindly suggest your views. The
>>>>>> Kappa file corresponds to the final results we obtained using mDCThermal
>>>>>> Code.
>>>>>>  SnSe.zip
>>>>>> <https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>
>>>>>>
>>>>>>
>>>>>> --
>>>>>>
>>>>>> *Thanks,*
>>>>>>
>>>>>> *Abhinav Nag,*
>>>>>>
>>>>>> *PhD Scholar(Physics),*
>>>>>>
>>>>>> *Central University of Himachal Pradesh,*
>>>>>>
>>>>>> _______________________________________________
>>>>>> Phonopy-users mailing list
>>>>>> Pho...@li...
>>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>>
>>>>> _______________________________________________
>>>>> Phonopy-users mailing list
>>>>> Pho...@li...
>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>
>>>> _______________________________________________
>>>> Phonopy-users mailing list
>>>> Pho...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>
>>> _______________________________________________
>>> Phonopy-users mailing list
>>> Pho...@li...
>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>

Re: [Phonopy-users] raman tensors using phonopy and wien2k

[Atsushi T. <atz...@gm...>]

Hi,

There are some external codes to do it. One of them is
https://github.com/JMSkelton/Phonopy-Spectroscopy
This requires Born effective charge. I am not sure if wien2k can
compute Born effective charges easily or not.

Togo

On Mon, Jan 20, 2020 at 7:30 AM Wien2k User <wie...@gm...> wrote:
>
> Dear Phonopy users,
>
> Ca we calculate raman tensors using phonopy and wien2k?
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...

Re: [Phonopy-users] Help

[Appleton, R. J <ra...@ca...>]

Hello,

Did you run the command to write the FORCE_SETS file? I use vasp but it is very similar in QE.

To write the force sets file do this:

phonopy —qe -f GaAs-00x.out

You must do this for the qe output files for each finite displacement of your crystal.

https://atztogo.github.io/phonopy/qe.html

Here is a link to help.


Best of luck,

Robert

Get Outlook for iOS<https://aka.ms/o0ukef>
________________________________
From: habib rozale <hr...@gm...>
Sent: Sunday, January 19, 2020 10:08:25 AM
To: pho...@li... <pho...@li...>
Subject: [Phonopy-users] Help

dear user;
I installed the phonopy package for phonon calculation. I have used the cubique GaAs structure for exemple  for phonon calculation so i make a supercell (2 * 2 * 2) and initialize the structure. after I excute this command 'phonopy --wien2k -c 1.struct band.conf'
I have this error



  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                       2.4.2

Python version 2.7.15
Spglib version 1.13.0
Calculator interface: wien2k
Crystal structure was read from "1.struct".
Band structure mode
Settings:
  Supercell: [2 2 2]
  Primitive matrix:
    [1. 0. 0.]
    [0. 1. 0.]
    [0. 0. 1.]
Spacegroup: Cm (8)
Use -v option to watch primitive cell, unit cell, and supercell structures.


"FORCE_SETS" was not found.
  ___ _ __ _ __ ___  _ __
 / _ \ '__| '__/ _ \| '__|
|  __/ |  | | | (_) | |
 \___|_|  |_|  \___/|

[Phonopy-users] raman tensors using phonopy and wien2k

[Wien2k U. <wie...@gm...>]

Dear Phonopy users,

Ca we calculate raman tensors using phonopy and wien2k?

Re: [Phonopy-users] Harmonic force constants calculation with QE interface

[Armin T. <arm...@gm...>]

Thank you very much Togo and Vahid for your suggestions!

Regards,

Armin

On Thu, Jan 16, 2020 at 5:09 PM Atsushi Togo <atz...@gm...> wrote:

> For the question 2, --pwscf and --qe are the same, bug --pwscf is
> deprecated.
>
> Togo
>
> On Fri, Jan 17, 2020 at 1:44 AM Seyed Vahid Hosseini
> <vah...@gm...> wrote:
> >
> > Hello Dear Armin
> >
> > For the question 1:
> > In the Force-set file, the displacements and forces on each atom is
> written in this file which are calculated by quantum espresso.
> > If you want to observe the force constants elements you should put
> > WRITEDM = .TRUE.
> > FORCE_CONSTANTS = WRITE
> > in your band.conf file.
> > After running the command, the force constants are written into
> FORCE_CONSTANTS txt file.
> >
> > Good luck
> > Vahid
> >
> > On Thu, Jan 16, 2020 at 7:57 PM Armin Taheri <arm...@gm...>
> wrote:
> >>
> >> Hello,
> >>
> >> I am a new user of phonopy. I am trying to find the force constant
> matrix for a system using phonopy and my interface is quantum espresso. I
> will then use that force constant matrix for other packages such as
> ShengBTE or Hiphive. I have 2 questions about phonon calculations and
> harmonic force constants:
> >>
> >> 1- Based on the instruction explained here for NaCl, I think I can only
> get "FORCE_SETS" using QE as the interface. I was wondering what is the
> difference between  FORCE_SETS  and FORCE_CONSTANTS, and how can I obtain
> FORCE_CONSTANTS using phonopy and QE interface.
> >>
> >> 2- What is the difference between " --pwscf " tag and "--qe"  tag when
> dealing with phonon calculation with quantum espresso interface. I noticed
> that in the phonopy examples, --pwscf is used for Si while --qe is used for
> NaCl.
> >>
> >>
> >>
> >> Thanks,
> >>
> >> Armin
> >>
> >>
> >>
> >>
> >> _______________________________________________
> >> Phonopy-users mailing list
> >> Pho...@li...
> >> https://lists.sourceforge.net/lists/listinfo/phonopy-users
> >
> > _______________________________________________
> > Phonopy-users mailing list
> > Pho...@li...
> > https://lists.sourceforge.net/lists/listinfo/phonopy-users
>
>
>
> --
> Atsushi Togo
> Elements Strategy Initiative for Structural Materials, Kyoto university
> E-mail: atz...@gm...
>
>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>


-- 
Armin Taheri
P.hD. Student
Advanced Thermal/Fluids Optimization, Modeling and Simulation (ATOMS)
Laboratory
School of Mechanical & Industrial Engineering
University of Toronto,Toronto, Canada
E-mail: arm...@ma... , arm...@gm...
Home Page: http://sites.google.com/site/armin55fptaheri/home

Re: [Phonopy-users] Help

[Seyed V. H. <vah...@gm...>]

Hello Dear
The problem is that after finishing your scf file computed by Wein2K, you
should run this command:

% phonopy --wien2k -f case-001.scf case-002.scf ...

This command reads the forces and displacement for the output files
and produces the FORCE_SETS file .

Then the file is ready to compute the phonon dispersion curve.

Best Regard

Vahdi


On Sun, Jan 19, 2020 at 9:40 PM habib rozale <hr...@gm...> wrote:

> dear user;
> I installed the phonopy package for phonon calculation. I have used the
> cubique GaAs structure for exemple  for phonon calculation so i make a
> supercell (2 * 2 * 2) and initialize the structure. after I excute this
> command 'phonopy --wien2k -c 1.struct band.conf'
> I have this error
>
>
>
>   _ __ | |__   ___  _ __   ___   _ __  _   _
>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>  |_|                            |_|    |___/
>                                        2.4.2
>
> Python version 2.7.15
> Spglib version 1.13.0
> Calculator interface: wien2k
> Crystal structure was read from "1.struct".
> Band structure mode
> Settings:
>   Supercell: [2 2 2]
>   Primitive matrix:
>     [1. 0. 0.]
>     [0. 1. 0.]
>     [0. 0. 1.]
> Spacegroup: Cm (8)
> Use -v option to watch primitive cell, unit cell, and supercell structures.
>
>
> "FORCE_SETS" was not found.
>   ___ _ __ _ __ ___  _ __
>  / _ \ '__| '__/ _ \| '__|
> |  __/ |  | | | (_) | |
>  \___|_|  |_|  \___/|
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>

[Phonopy-users] Help

[habib r. <hr...@gm...>]

dear user;
I installed the phonopy package for phonon calculation. I have used the
cubique GaAs structure for exemple  for phonon calculation so i make a
supercell (2 * 2 * 2) and initialize the structure. after I excute this
command 'phonopy --wien2k -c 1.struct band.conf'
I have this error



  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                       2.4.2

Python version 2.7.15
Spglib version 1.13.0
Calculator interface: wien2k
Crystal structure was read from "1.struct".
Band structure mode
Settings:
  Supercell: [2 2 2]
  Primitive matrix:
    [1. 0. 0.]
    [0. 1. 0.]
    [0. 0. 1.]
Spacegroup: Cm (8)
Use -v option to watch primitive cell, unit cell, and supercell structures.


"FORCE_SETS" was not found.
  ___ _ __ _ __ ___  _ __
 / _ \ '__| '__/ _ \| '__|
|  __/ |  | | | (_) | |
 \___|_|  |_|  \___/|

Re: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Uma M. K. K <uma...@vi...>]

Dear Abhinav nag,


Please read the documentation of mDCThermalC Code.

There they have reasoned out the possible deviations in the thermal conductivity calculated using mDCThermal and others.

The article<https://arxiv.org/pdf/1911.12565.pdf> can be downloaded  from arxiv.org.



Mahendra




============================
Dr. Uma Mahendra Kumar
Asst  Professor of Physics
School of Advanced Sciences
VIT University-Vellore 632 014
Bharat
VIT-Recognized as an Institution of Eminence (IoE),


________________________________
From: Abhinav nag <abh...@gm...>
Sent: Sunday, January 19, 2020 12:26
To: pho...@li...
Subject: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

Hello Team Phonopy,
I am trying to calculate the thermal conductivity of SnSe. So I just checked and got to know that your code Phonopy is the base for proceeding for thermal conductivity.
Using Quantum Espresso and phonopy we generated the grenusian and finally calculated the thermal conductivity using mDCThermalC Code .
<https://github.com/Baijianlu/mDCThermalC>

I tried this for Carbon and SnSe and finally calculated the thermal conductivity but there is a lot of mismatch compared to experimental results.


  *   For SnSe the value of thermal conductivity at 300K must be around 1.6 Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
  *   Similar behavior is observed for Carbon in Diamond structure, there we are getting thermal conductivity at 300K about 6400 Wm-1K-1 but the experimental value is around 2000 Wm-1K-1.

I am still not getting why this is happening.
Please find the attached folder and kindly suggest your views. The Kappa file corresponds to the final results we obtained using mDCThermal Code.
[https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png] SnSe.zip<https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>[X]


--
Thanks,
Abhinav Nag,
PhD Scholar(Physics),
Central University of Himachal Pradesh,

Re: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Sushil A. <sa...@gm...>]

Check your input files and compare with files in example...lattice const
etc. Convergence etc
Check the QE version...

On Sun, 19 Jan 2020, 17:29 Abhinav nag, <abh...@gm...> wrote:

> Yes Sir, SnSe was given in the examples that's why we choose SnSe for a
> comparative study.
> But still there is lot of difference between the values.
>
> On Sun, Jan 19, 2020, 4:37 PM Sushil Auluck <sa...@gm...> wrote:
>
>> Try to first reproduce the values given in the examples.  Make sure you
>> are using SAME input files.  Better to ask the mdcthermalc code team.
>>
>> On Sun, 19 Jan 2020, 14:38 Abhinav nag, <abh...@gm...> wrote:
>>
>>> Thanks For the reply Sir.
>>>
>>> Yes I compared the values for thermal conductivity as given in the
>>> software too.
>>> At 300K the value given in the software is 1.486 Wm-1K-1 whereas value
>>> we are getting is 0.310.
>>>
>>>
>>>
>>> On Sun, Jan 19, 2020, 12:59 PM Sushil Auluck <sa...@gm...> wrote:
>>>
>>>> Did you compare your values  of thermal conductivity with the ones
>>>> provided in the software  ?
>>>>
>>>> On Sun, 19 Jan 2020, 12:27 Abhinav nag, <abh...@gm...> wrote:
>>>>
>>>>> Hello Team Phonopy,
>>>>> I am trying to calculate the thermal conductivity of SnSe. So I just
>>>>> checked and got to know that your code Phonopy is the base for proceeding
>>>>> for thermal conductivity.
>>>>> Using Quantum Espresso and phonopy we generated the grenusian and
>>>>> finally calculated the thermal conductivity using mDCThermalC Code .
>>>>> <https://github.com/Baijianlu/mDCThermalC>
>>>>>
>>>>> I tried this for Carbon and SnSe and finally calculated the thermal
>>>>> conductivity but there is a lot of mismatch compared to experimental
>>>>> results.
>>>>>
>>>>>
>>>>>    - For SnSe the value of thermal conductivity at 300K must be
>>>>>    around 1.6 Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
>>>>>    - Similar behavior is observed for Carbon in Diamond structure,
>>>>>    there we are getting thermal conductivity at 300K about 6400 Wm-1K-1 but
>>>>>    the experimental value is around 2000 Wm-1K-1.
>>>>>
>>>>>
>>>>> I am still not getting why this is happening.
>>>>> Please find the attached folder and kindly suggest your views. The
>>>>> Kappa file corresponds to the final results we obtained using mDCThermal
>>>>> Code.
>>>>>  SnSe.zip
>>>>> <https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>
>>>>>
>>>>>
>>>>> --
>>>>>
>>>>> *Thanks,*
>>>>>
>>>>> *Abhinav Nag,*
>>>>>
>>>>> *PhD Scholar(Physics),*
>>>>>
>>>>> *Central University of Himachal Pradesh,*
>>>>>
>>>>> _______________________________________________
>>>>> Phonopy-users mailing list
>>>>> Pho...@li...
>>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>>
>>>> _______________________________________________
>>>> Phonopy-users mailing list
>>>> Pho...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>
>>> _______________________________________________
>>> Phonopy-users mailing list
>>> Pho...@li...
>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>

Re: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Abhinav n. <abh...@gm...>]

Yes Sir, SnSe was given in the examples that's why we choose SnSe for a
comparative study.
But still there is lot of difference between the values.

On Sun, Jan 19, 2020, 4:37 PM Sushil Auluck <sa...@gm...> wrote:

> Try to first reproduce the values given in the examples.  Make sure you
> are using SAME input files.  Better to ask the mdcthermalc code team.
>
> On Sun, 19 Jan 2020, 14:38 Abhinav nag, <abh...@gm...> wrote:
>
>> Thanks For the reply Sir.
>>
>> Yes I compared the values for thermal conductivity as given in the
>> software too.
>> At 300K the value given in the software is 1.486 Wm-1K-1 whereas value we
>> are getting is 0.310.
>>
>>
>>
>> On Sun, Jan 19, 2020, 12:59 PM Sushil Auluck <sa...@gm...> wrote:
>>
>>> Did you compare your values  of thermal conductivity with the ones
>>> provided in the software  ?
>>>
>>> On Sun, 19 Jan 2020, 12:27 Abhinav nag, <abh...@gm...> wrote:
>>>
>>>> Hello Team Phonopy,
>>>> I am trying to calculate the thermal conductivity of SnSe. So I just
>>>> checked and got to know that your code Phonopy is the base for proceeding
>>>> for thermal conductivity.
>>>> Using Quantum Espresso and phonopy we generated the grenusian and
>>>> finally calculated the thermal conductivity using mDCThermalC Code .
>>>> <https://github.com/Baijianlu/mDCThermalC>
>>>>
>>>> I tried this for Carbon and SnSe and finally calculated the thermal
>>>> conductivity but there is a lot of mismatch compared to experimental
>>>> results.
>>>>
>>>>
>>>>    - For SnSe the value of thermal conductivity at 300K must be around
>>>>    1.6 Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
>>>>    - Similar behavior is observed for Carbon in Diamond structure,
>>>>    there we are getting thermal conductivity at 300K about 6400 Wm-1K-1 but
>>>>    the experimental value is around 2000 Wm-1K-1.
>>>>
>>>>
>>>> I am still not getting why this is happening.
>>>> Please find the attached folder and kindly suggest your views. The
>>>> Kappa file corresponds to the final results we obtained using mDCThermal
>>>> Code.
>>>>  SnSe.zip
>>>> <https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>
>>>>
>>>>
>>>> --
>>>>
>>>> *Thanks,*
>>>>
>>>> *Abhinav Nag,*
>>>>
>>>> *PhD Scholar(Physics),*
>>>>
>>>> *Central University of Himachal Pradesh,*
>>>>
>>>> _______________________________________________
>>>> Phonopy-users mailing list
>>>> Pho...@li...
>>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>>
>>> _______________________________________________
>>> Phonopy-users mailing list
>>> Pho...@li...
>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>

Re: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Sushil A. <sa...@gm...>]

Try to first reproduce the values given in the examples.  Make sure you are
using SAME input files.  Better to ask the mdcthermalc code team.

On Sun, 19 Jan 2020, 14:38 Abhinav nag, <abh...@gm...> wrote:

> Thanks For the reply Sir.
>
> Yes I compared the values for thermal conductivity as given in the
> software too.
> At 300K the value given in the software is 1.486 Wm-1K-1 whereas value we
> are getting is 0.310.
>
>
>
> On Sun, Jan 19, 2020, 12:59 PM Sushil Auluck <sa...@gm...> wrote:
>
>> Did you compare your values  of thermal conductivity with the ones
>> provided in the software  ?
>>
>> On Sun, 19 Jan 2020, 12:27 Abhinav nag, <abh...@gm...> wrote:
>>
>>> Hello Team Phonopy,
>>> I am trying to calculate the thermal conductivity of SnSe. So I just
>>> checked and got to know that your code Phonopy is the base for proceeding
>>> for thermal conductivity.
>>> Using Quantum Espresso and phonopy we generated the grenusian and
>>> finally calculated the thermal conductivity using mDCThermalC Code .
>>> <https://github.com/Baijianlu/mDCThermalC>
>>>
>>> I tried this for Carbon and SnSe and finally calculated the thermal
>>> conductivity but there is a lot of mismatch compared to experimental
>>> results.
>>>
>>>
>>>    - For SnSe the value of thermal conductivity at 300K must be around
>>>    1.6 Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
>>>    - Similar behavior is observed for Carbon in Diamond structure,
>>>    there we are getting thermal conductivity at 300K about 6400 Wm-1K-1 but
>>>    the experimental value is around 2000 Wm-1K-1.
>>>
>>>
>>> I am still not getting why this is happening.
>>> Please find the attached folder and kindly suggest your views. The Kappa
>>> file corresponds to the final results we obtained using mDCThermal Code.
>>>  SnSe.zip
>>> <https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>
>>>
>>>
>>> --
>>>
>>> *Thanks,*
>>>
>>> *Abhinav Nag,*
>>>
>>> *PhD Scholar(Physics),*
>>>
>>> *Central University of Himachal Pradesh,*
>>>
>>> _______________________________________________
>>> Phonopy-users mailing list
>>> Pho...@li...
>>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>>
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>

Re: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Abhinav n. <abh...@gm...>]

Thanks For the reply Sir.

Yes I compared the values for thermal conductivity as given in the software
too.
At 300K the value given in the software is 1.486 Wm-1K-1 whereas value we
are getting is 0.310.



On Sun, Jan 19, 2020, 12:59 PM Sushil Auluck <sa...@gm...> wrote:

> Did you compare your values  of thermal conductivity with the ones
> provided in the software  ?
>
> On Sun, 19 Jan 2020, 12:27 Abhinav nag, <abh...@gm...> wrote:
>
>> Hello Team Phonopy,
>> I am trying to calculate the thermal conductivity of SnSe. So I just
>> checked and got to know that your code Phonopy is the base for proceeding
>> for thermal conductivity.
>> Using Quantum Espresso and phonopy we generated the grenusian and finally
>> calculated the thermal conductivity using mDCThermalC Code .
>> <https://github.com/Baijianlu/mDCThermalC>
>>
>> I tried this for Carbon and SnSe and finally calculated the thermal
>> conductivity but there is a lot of mismatch compared to experimental
>> results.
>>
>>
>>    - For SnSe the value of thermal conductivity at 300K must be around
>>    1.6 Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
>>    - Similar behavior is observed for Carbon in Diamond structure, there
>>    we are getting thermal conductivity at 300K about 6400 Wm-1K-1 but the
>>    experimental value is around 2000 Wm-1K-1.
>>
>>
>> I am still not getting why this is happening.
>> Please find the attached folder and kindly suggest your views. The Kappa
>> file corresponds to the final results we obtained using mDCThermal Code.
>>  SnSe.zip
>> <https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>
>>
>>
>> --
>>
>> *Thanks,*
>>
>> *Abhinav Nag,*
>>
>> *PhD Scholar(Physics),*
>>
>> *Central University of Himachal Pradesh,*
>>
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>

Re: [Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Sushil A. <sa...@gm...>]

Did you compare your values  of thermal conductivity with the ones provided
in the software  ?

On Sun, 19 Jan 2020, 12:27 Abhinav nag, <abh...@gm...> wrote:

> Hello Team Phonopy,
> I am trying to calculate the thermal conductivity of SnSe. So I just
> checked and got to know that your code Phonopy is the base for proceeding
> for thermal conductivity.
> Using Quantum Espresso and phonopy we generated the grenusian and finally
> calculated the thermal conductivity using mDCThermalC Code .
> <https://github.com/Baijianlu/mDCThermalC>
>
> I tried this for Carbon and SnSe and finally calculated the thermal
> conductivity but there is a lot of mismatch compared to experimental
> results.
>
>
>    - For SnSe the value of thermal conductivity at 300K must be around
>    1.6 Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
>    - Similar behavior is observed for Carbon in Diamond structure, there
>    we are getting thermal conductivity at 300K about 6400 Wm-1K-1 but the
>    experimental value is around 2000 Wm-1K-1.
>
>
> I am still not getting why this is happening.
> Please find the attached folder and kindly suggest your views. The Kappa
> file corresponds to the final results we obtained using mDCThermal Code.
>  SnSe.zip
> <https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>
>
>
> --
>
> *Thanks,*
>
> *Abhinav Nag,*
>
> *PhD Scholar(Physics),*
>
> *Central University of Himachal Pradesh,*
>
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>

[Phonopy-users] Mismatch in results when using Quantum Espresso for Phonopy

[Abhinav n. <abh...@gm...>]

Hello Team Phonopy,
I am trying to calculate the thermal conductivity of SnSe. So I just
checked and got to know that your code Phonopy is the base for proceeding
for thermal conductivity.
Using Quantum Espresso and phonopy we generated the grenusian and finally
calculated the thermal conductivity using mDCThermalC Code .
<https://github.com/Baijianlu/mDCThermalC>

I tried this for Carbon and SnSe and finally calculated the thermal
conductivity but there is a lot of mismatch compared to experimental
results.


   - For SnSe the value of thermal conductivity at 300K must be around 1.6
   Wm-1K-1 but the value we obtained is 0.310 Wm-1K-1.
   - Similar behavior is observed for Carbon in Diamond structure, there we
   are getting thermal conductivity at 300K about 6400 Wm-1K-1 but the
   experimental value is around 2000 Wm-1K-1.


I am still not getting why this is happening.
Please find the attached folder and kindly suggest your views. The Kappa
file corresponds to the final results we obtained using mDCThermal Code.
 SnSe.zip
<https://drive.google.com/file/d/1Y1FZwsGWVV5bKGt2xqis2ebUVWJzF66q/view?usp=drive_web>


-- 

*Thanks,*

*Abhinav Nag,*

*PhD Scholar(Physics),*

*Central University of Himachal Pradesh,*

Re: [Phonopy-users] Phono3py JDOS momentum conservation

[Atsushi T. <atz...@gm...>]

Hi,

Why? Have you read the book "The physics of phonons" by Srivastava?

Togo

On Fri, Jan 17, 2020 at 10:21 AM Xing He <xi...@du...> wrote:

> Dear Prof. Togo and Phono3py users,
>
> I have a question about the equations for Phono3py JDOS.
> In the website, JDOS is defined as:
>
> For the first equation, collision process, should the momentum relation be
> \Delta(-*q*±(*q'*-*q"*))?
> I also read the reference: "Distributions of phonon lifetimes in Brillouin
> zones", and found the equation is the same, so it's not a typo.
> Did I understand this wrong?
>
> Thank you for your help!
>
> Best,
> Xing
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>


-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...