[QE-users] [External Email] Re: EPW error>>kgmap (???)
王绍菲
wangshaofei at ihep.ac.cn
Fri Aug 20 04:58:47 CEST 2021
Thanks alot for the interpertation ofHari Paudyal!
I messed up the atomic masses!
I made corrections and then the files are read successful. Now i have another question for the phonon calculations.
what are the files ".dvscf_paw1" and it gives different numbers in the parrallel and serialization. The epw calculation needs to read this files. In the parallel one it did not contain the continus ".dvscf_paw*" files. how can i get the ".dvscf_paw1 .dvscf_paw2 .dvscf_paw3", or they are writen in another name in the parallel calculation.
-----Original Messages-----
From:"Hari Paudyal via users" <users at lists.quantum-espresso.org>
Sent Time:2021-08-19 22:15:47 (Thursday)
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Cc:
Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap (???)
Hi Shaofei Wang,
The following error is self explanatory, which is because of inconsistency in the provided atomic masses between your nscf.in and epw.in. Please check it.
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
97679.479533954713 98317.490504130779
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine dynmat_asr (1):
inconsistent data
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Best,
Hari Paudyal
SUNY Binghamton University
On Thu, Aug 19, 2021 at 8:28 AM Marcelo Albuquerque <marcelofilho at id.uff.br> wrote:
Hi all,
As Hari Paudyai said, you may have forgotten to run q2r.x to extract the IFCs.
I still would suggest you check the Acoustic Sum Rules (ASR for short) for each step of the phonon calculation. I believe it has to be all the same.
Regarding the kgmap part of the calculation, I lost a huge amount of time to find out what was going on. Finally, I noticed that the symmetry of the crystal EPW found was different from the SCF and NSCF calculations. Check the line "Symmetries of crystal:" in the epw output and compare with the lines just below the line "atomic species valence mass pseudopotential". These latter one will tell you how many "X Sym. Ops. ..." were found (X is the number of symmetries). They must be the same.
How do I circumvent that? I just put all the atoms in the center of the Bravais lattice (without dividing them across the primitive cell). I don't know if matters to use ibrav =0 or not. I used the one that fits my problem.
Hope it helps.
Best regards,
Marcelo Albuquerque
Ph.D. Candidate
Institute of Physics
Fluminense Federal University
Niterói/RJ - Brazil
On Thu, Aug 19, 2021 at 7:01 AM ShaoFei Wang wrote:
Hi Paolo
This problem was missed when i changed the q points number in phonon calculation. but i confront with another problems
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
97679.479533954713 98317.490504130779
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine dynmat_asr (1):
inconsistent data
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
i think this must be some erro in my save file. but i use the pp.py in epw_mob file to produce the save file.
All the files in my save folder are shown in the Attach files.
thanks for your attention!
-----Original Messages-----
From:"Paolo Giannozzi" <p.giannozzi at gmail.com>
Sent Time:2021-08-18 14:21:33 (Wednesday)
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Cc:
Subject: Re: [QE-users] EPW error>>kgmap
Please provide an example.
Paolo
Il mar 17 ago 2021, 10:49 ??? <wangshaofei at ihep.ac.cn> ha scritto:
Did some one know this problem in epw?
when i calculate the elph, i confront with this questions
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.37s CPU 0.60s WALL ( 1 calls)
Symmetries of Bravais lattice: 12
Symmetries of crystal: 12
Reading interatomic force constants
end of file reached, tag GEOMETRY_INFO not found
At line 1013 of file /srv/softwares/q-e-qe-6.7.0/q-e/upflib/xmltools.f90
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
Thanks alot, hoping to recive letters.
--
Best!
ShaoFei Wang
E-mail: wangshaofei at ihep.ac.cn
Tel:+8617812085251
Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, Guangdong province, China
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
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Date: Wed, 18 Aug 2021 22:08:31 -0400
From: Hari Paudyal <hpaudya1 at binghamton.edu>
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap
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Hi ShaoFei Wang,
It looks like you do not have an interatomic force constant file (file name
should be ifc.q2r) saved in the 'save' directory where you have dyn and
dvscf files.
For the EPW related problems, I would recommend posting on
https://forum.epw-code.org/ and an expert will definitely help you out.
Best,
Hari Paudyal
SUNY Binghamton University
On Wed, Aug 18, 2021 at 10:01 PM ??? <wangshaofei at ihep.ac.cn> wrote:
> Hi Paolo
>
> This problem was missed when i changed the q points number in phonon
> calculation. but i confront with another problems
>
> Symmetries of small group of q: 12
> in addition sym. q -> -q+G:
>
> Number of q in the star = 1
> List of q in the star:
> 1 0.000000000 0.000000000 0.000000000
> 97679.479533954713 98317.490504130779
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine dynmat_asr (1):
> inconsistent data
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
> i think this must be some erro in my save file. but i use the pp.py in
> epw_mob file to produce the save file.
>
> All the files in my save folder are shown in the Attach files.
> thanks for your attention!
>
> -----Original Messages-----
> *From:*"Paolo Giannozzi" <p.giannozzi at gmail.com>
> *Sent Time:*2021-08-18 14:21:33 (Wednesday)
> *To:* "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
> *Cc:*
> *Subject:* Re: [QE-users] EPW error>>kgmap
>
> Please provide an example.
>
> Paolo
>
> Il mar 17 ago 2021, 10:49 ??? <wangshaofei at ihep.ac.cn> ha scritto:
>
>> Did some one know this problem in epw?
>>
>> when i calculate the elph, i confront with this questions
>>
>>
>> Calculating kgmap
>> Progress kgmap: ########################################
>> kmaps : 0.37s CPU 0.60s WALL ( 1 calls)
>> Symmetries of Bravais lattice: 12
>> Symmetries of crystal: 12
>> Reading interatomic force constants
>>
>>
>> end of file reached, tag GEOMETRY_INFO not found
>> At line 1013 of file /srv/softwares/q-e-qe-6.7.0/q-e/upflib/xmltools.f90
>>
>> Fortran runtime error: Sequential READ or WRITE not allowed after EOF
>> marker, possibly use REWIND or BACKSPACE
>>
>>
>> Thanks alot, hoping to recive letters.
>>
>>
>>
>> --
>>
>>
>> Best!
>>
>>
>> ShaoFei Wang
>>
>> E-mail: wangshaofei at ihep.ac.cn
>>
>> Tel:+8617812085251
>>
>> Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan,
>> Guangdong province, China
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
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Message: 4
Date: Thu, 19 Aug 2021 13:53:46 +0800 (GMT+08:00)
From: ??? <wangshaofei at ihep.ac.cn>
To: "hari paudyal" <hpaudya1 at binghamton.edu>, "quantum espresso users
forum" <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap
Message-ID:
<2be4dbae.8331.17b5cf8fa76.Coremail.wangshaofei at ihep.ac.cn>
Content-Type: text/plain; charset="utf-8"
Hi Hari Paudyal.
Thanke for your suggestion! it's very usefull. but the ifc.q2r file has already exist.
shaofei wang
-----Original Messages-----
From:"Hari Paudyal via users" <users at lists.quantum-espresso.org>
Sent Time:2021-08-19 10:08:31 (Thursday)
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Cc:
Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap
Hi ShaoFei Wang,
It looks like you do not have an interatomic force constant file (file name should be ifc.q2r) saved in the 'save' directory where you have dyn and dvscf files.
For the EPW related problems, I would recommend posting on https://forum.epw-code.org/ and an expert will definitely help you out.
Best,
Hari Paudyal
SUNY Binghamton University
On Wed, Aug 18, 2021 at 10:01 PM ??? <wangshaofei at ihep.ac.cn> wrote:
Hi Paolo
This problem was missed when i changed the q points number in phonon calculation. but i confront with another problems
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
97679.479533954713 98317.490504130779
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine dynmat_asr (1):
inconsistent data
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
i think this must be some erro in my save file. but i use the pp.py in epw_mob file to produce the save file.
All the files in my save folder are shown in the Attach files.
thanks for your attention!
-----Original Messages-----
From:"Paolo Giannozzi" <p.giannozzi at gmail.com>
Sent Time:2021-08-18 14:21:33 (Wednesday)
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Cc:
Subject: Re: [QE-users] EPW error>>kgmap
Please provide an example.
Paolo
Il mar 17 ago 2021, 10:49 ??? <wangshaofei at ihep.ac.cn> ha scritto:
Did some one know this problem in epw?
when i calculate the elph, i confront with this questions
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.37s CPU 0.60s WALL ( 1 calls)
Symmetries of Bravais lattice: 12
Symmetries of crystal: 12
Reading interatomic force constants
end of file reached, tag GEOMETRY_INFO not found
At line 1013 of file /srv/softwares/q-e-qe-6.7.0/q-e/upflib/xmltools.f90
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
Thanks alot, hoping to recive letters.
--
Best!
ShaoFei Wang
E-mail: wangshaofei at ihep.ac.cn
Tel:+8617812085251
Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, Guangdong province, China
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Large attachments send from ihep.ac.cn
save.rar (126MB, Expiry Date: 2021-08-26 09:58)
View download information
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Best!
ShaoFei Wang
E-mail: wangshaofei at ihep.ac.cn
Tel:+8617812085251
Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, Guangdong province, China
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