oh! my fault. just us the new pp.py is ok!
-----Original Messages-----
From:"王绍菲" <[email protected]>
Sent Time:2021-08-20 10:58:47 (Friday)
To: "hari paudyal" <[email protected]>, "quantum espresso users forum"
<[email protected]>
Cc:
Subject: Re: Re: [QE-users] [External Email] Re: EPW error>>kgmap (???)
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" <[email protected]>
Sent Time:2021-08-19 22:15:47 (Thursday)
To: "Quantum ESPRESSO users Forum" <[email protected]>
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 <[email protected]>
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" <[email protected]>
Sent Time:2021-08-18 14:21:33 (Wednesday)
To: "Quantum ESPRESSO users Forum" <[email protected]>
Cc:
Subject: Re: [QE-users] EPW error>>kgmap
Please provide an example.
Paolo
Il mar 17 ago 2021, 10:49 ??? <[email protected]> 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: [email protected]
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
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Message: 3
Date: Wed, 18 Aug 2021 22:08:31 -0400
From: Hari Paudyal <[email protected]>
To: Quantum ESPRESSO users Forum <[email protected]>
Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap
Message-ID:
<CAFuJS7WNQvZYPtf3duEC71i2TQroHPMXx+gEKRtq=gm7nqh...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
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 ??? <[email protected]> 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" <[email protected]>
> *Sent Time:*2021-08-18 14:21:33 (Wednesday)
> *To:* "Quantum ESPRESSO users Forum" <[email protected]>
> *Cc:*
> *Subject:* Re: [QE-users] EPW error>>kgmap
>
> Please provide an example.
>
> Paolo
>
> Il mar 17 ago 2021, 10:49 ??? <[email protected]> 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: [email protected]
>>
>> 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 [email protected]
>> 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: ??? <[email protected]>
To: "hari paudyal" <[email protected]>, "quantum espresso users
forum" <[email protected]>
Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap
Message-ID:
<[email protected]>
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" <[email protected]>
Sent Time:2021-08-19 10:08:31 (Thursday)
To: "Quantum ESPRESSO users Forum" <[email protected]>
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 ??? <[email protected]> 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" <[email protected]>
Sent Time:2021-08-18 14:21:33 (Wednesday)
To: "Quantum ESPRESSO users Forum" <[email protected]>
Cc:
Subject: Re: [QE-users] EPW error>>kgmap
Please provide an example.
Paolo
Il mar 17 ago 2021, 10:49 ??? <[email protected]> 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: [email protected]
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 [email protected]
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Best!
ShaoFei Wang
E-mail: [email protected]
Tel:+8617812085251
Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, Guangdong
province, China
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