Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"

[임용식]

Dear Professor Giannozzi, Askarpour



Always Thanks !!

With your help, I could solve it this time, too.


Sincerely



Yongsik Lym

Gwangju Institute Science & Technology.


보낸 사람: Paolo Giannozzi 
보낸 날짜: 2024년 3월 3일 일요일 오전 5:39
받는 사람: Quantum ESPRESSO users Forum ; Vahid 
Askarpour 
참조: 임용식 
제목: Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"

On 02/03/2024 21:37, Vahid Askarpour wrote:
> Shouldn’t tprnfor be set to .true. for scf calculations to get the forces?

yes, it should

Paolo
> Cheers,
> Vahid
>
>> On Mar 2, 2024, at 4:31 PM, Paolo Giannozzi  wrote:
>>
>> CAUTION: The Sender of this email is not from within Dalhousie.
>>
>> I guess you should inquire with the developers of PhonoPy, not here.
>> Before doing that, note that forces are not present in *out files. This
>> does not look right to me.
>>
>> Paolo
>>
>> On 01/03/2024 07:05, 임용식 wrote:
>>>
>>> Non si ricevono spesso messaggi di posta elettronica da
>>> dydtlr5...@gm.gist.ac.kr. Informazioni sul perché è importante
>>> <https://aka.ms/LearnAboutSenderIdentification>
>>>
>>>
>>> Hello all~
>>>
>>> I'm trying to draw the "Phonon dispersion" of KTaO3 using Phonopy via
>>> Quantum Espresso 7.2.
>>>
>>> I followed the specfic process as presented
>>> here(_https://phonopy.github.io/phonopy/qe.html
>>> <https://phonopy.github.io/phonopy/qe.html>_).
>>>
>>> I made the supercell 2x2x2.
>>>
>>> But in creating "FORCE_SETS", the following error occurred.:
>>>
>>> -
>>>
>>> _
>>>
>>> _ __ | |__ ___ _ __ ___ _ __ _ _
>>>
>>> | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>>
>>> | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>>
>>> | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>>
>>> |_| |_| |___/
>>>
>>> 2.16.3
>>>
>>> Python version 3.9.13
>>>
>>> Spglib version 2.0.2
>>>
>>> Calculator interface: qe
>>>
>>> Displacements were read from "phonopy_disp.yaml".
>>>
>>> 1.
>>>
>>> *
>>>
>>> * Parsing "scf-001.out" failed. *
>>>
>>> *
>>>
>>> 2.
>>>
>>> *
>>>
>>> * Parsing "scf-002.out" failed. *
>>>
>>> *
>>>
>>> 3.
>>>
>>> *
>>>
>>> * Parsing "scf-003.out" failed. *
>>>
>>> *
>>>
>>> FORCE_SETS could not be created.
>>>
>>> ---
>>>
>>> Question) What is a problem??
>>>
>>> I didnt' find out the reason.
>>>
>>> Would you help me?
>>>
>>> Thank you.
>>>
>>> Sincerely
>>>
>>> P.S I attach all the input file("scf*.in", "header.in", "supercell*.in")
>>> & output one( "phonopy_disp.yaml", "scf*.out").
>>>
>>> Yongsik Lym
>>>
>>> Gwangju Institute Science & Technology.
>>>
>>>
>>> ___
>>> The Quantum ESPRESSO community stands by the Ukrainian
>>> people and expresses its concerns about the devastating
>>> effects that the Russian military offensive has on their
>>> country and on the free and peaceful scientific, cultural,
>>> and economic cooperation amongst peoples
>>> ___
>>> Quantum ESPRESSO is supported by MaX 
>>> (www.max-centre.eu<http://www.max-centre.eu>)
>>> users mailing list users@lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>> ___
>> T

Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"

[Vahid Askarpour]

Shouldn’t tprnfor be set to .true. for scf calculations to get the forces?

Cheers,
Vahid

> On Mar 2, 2024, at 4:31 PM, Paolo Giannozzi  wrote:
> 
> CAUTION: The Sender of this email is not from within Dalhousie.
> 
> I guess you should inquire with the developers of PhonoPy, not here.
> Before doing that, note that forces are not present in *out files. This
> does not look right to me.
> 
> Paolo
> 
> On 01/03/2024 07:05, 임용식 wrote:
>> 
>> Non si ricevono spesso messaggi di posta elettronica da
>> dydtlr5...@gm.gist.ac.kr. Informazioni sul perché è importante
>> 
>> 
>> 
>> Hello all~
>> 
>> I'm trying to draw the "Phonon dispersion" of KTaO3 using Phonopy via
>> Quantum Espresso 7.2.
>> 
>> I followed the specfic process as presented
>> here(_https://phonopy.github.io/phonopy/qe.html
>> _).
>> 
>> I made the supercell 2x2x2.
>> 
>> But in creating "FORCE_SETS", the following error occurred.:
>> 
>> -
>> 
>> _
>> 
>> _ __ | |__ ___ _ __ ___ _ __ _ _
>> 
>> | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>> 
>> | |_) | | | | (_) | | | | (_) || |_) | |_| |
>> 
>> | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>> 
>> |_| |_| |___/
>> 
>> 2.16.3
>> 
>> Python version 3.9.13
>> 
>> Spglib version 2.0.2
>> 
>> Calculator interface: qe
>> 
>> Displacements were read from "phonopy_disp.yaml".
>> 
>> 1.
>> 
>> *
>> 
>> * Parsing "scf-001.out" failed. *
>> 
>> *
>> 
>> 2.
>> 
>> *
>> 
>> * Parsing "scf-002.out" failed. *
>> 
>> *
>> 
>> 3.
>> 
>> *
>> 
>> * Parsing "scf-003.out" failed. *
>> 
>> *
>> 
>> FORCE_SETS could not be created.
>> 
>> ---
>> 
>> Question) What is a problem??
>> 
>> I didnt' find out the reason.
>> 
>> Would you help me?
>> 
>> Thank you.
>> 
>> Sincerely
>> 
>> P.S I attach all the input file("scf*.in", "header.in", "supercell*.in")
>> & output one( "phonopy_disp.yaml", "scf*.out").
>> 
>> Yongsik Lym
>> 
>> Gwangju Institute Science & Technology.
>> 
>> 
>> ___
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> 
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"

[Paolo Giannozzi]

I guess you should inquire with the developers of PhonoPy, not here. 
Before doing that, note that forces are not present in *out files. This 
does not look right to me.


Paolo

On 01/03/2024 07:05, 임용식 wrote:


Non si ricevono spesso messaggi di posta elettronica da 
dydtlr5...@gm.gist.ac.kr. Informazioni sul perché è importante 




Hello all~

I'm trying to draw the "Phonon dispersion" of KTaO3 using Phonopy via 
Quantum Espresso 7.2.


I followed the specfic process as presented 
here(_https://phonopy.github.io/phonopy/qe.html 
_).


I made the supercell 2x2x2.

But in creating "FORCE_SETS", the following error occurred.:

-

_

_ __ | |__ ___ _ __ ___ _ __ _ _

| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |

| |_) | | | | (_) | | | | (_) || |_) | |_| |

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

|_| |_| |___/

2.16.3

Python version 3.9.13

Spglib version 2.0.2

Calculator interface: qe

Displacements were read from "phonopy_disp.yaml".

1.

*

* Parsing "scf-001.out" failed. *

*

2.

*

* Parsing "scf-002.out" failed. *

*

3.

*

* Parsing "scf-003.out" failed. *

*

FORCE_SETS could not be created.

---

Question) What is a problem??

I didnt' find out the reason.

Would you help me?

Thank you.

Sincerely

P.S I attach all the input file("scf*.in", "header.in", "supercell*.in") 
& output one( "phonopy_disp.yaml", "scf*.out").


Yongsik Lym

Gwangju Institute Science & Technology.


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users