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
>> -------------- next part --------------
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>> http://lists.quantum-espresso.org/pipermail/users/attachments/20210819/9b626484/attachment-0001.html
>> >
>>
>> ------------------------------
>>
>> 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=
>> [email protected]>
>> 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
>> >
>> >
>> >
>> > ------------------------------
>> > *Large attachments send from ihep.ac.cn <http://ihep.ac.cn>*
>> > save.rar
>> > <
>> https://ihep.ac.cn/coremail/viewDownloadFile.jsp?key=1U31Ssvkjqau3sKBfZqqTZav-xjm-nIJo90yo9FLUu2kTDawSstESZ0LauFP3sE9askdantE-sqvfbKq3XKyTgGka1AGonECzcqpS4CWSeIkosFWTBrMTuxEanELaZSC3stMTuYBzsvPaVUMfeYpz48mjeIk-s71UUUUU72l39EtjqanVW8CFyruFW8GFyxAFy5yVuSqT9SWUZCmaUtsU18USUjgUnkU77j2U8xUxJjbU18UwUjQUnxUTUjPUnJUfDjBU88U77jWU88j-7FFC0N2&code=9l7f3ea6>
>> (126MB,
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>> > View download information
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>> >
>> >
>> > _______________________________________________
>> > 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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