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 <marcelofi...@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.gianno...@gmail.com> >> Sent Time:2021-08-18 14:21:33 (Wednesday) >> To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org> >> Cc: >> Subject: Re: [QE-users] EPW error>>kgmap >> >> >> Please provide an example. >> >> >> Paolo >> >> >> Il mar 17 ago 2021, 10:49 ??? <wangshao...@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: wangshao...@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@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> 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 <hpaud...@binghamton.edu> >> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> >> 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 ??? <wangshao...@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.gianno...@gmail.com> >> > *Sent Time:*2021-08-18 14:21:33 (Wednesday) >> > *To:* "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org> >> > *Cc:* >> > *Subject:* Re: [QE-users] EPW error>>kgmap >> > >> > Please provide an example. >> > >> > Paolo >> > >> > Il mar 17 ago 2021, 10:49 ??? <wangshao...@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: wangshao...@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@lists.quantum-espresso.org >> >> 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, >> > Expiry Date: 2021-08-26 09:58) >> > View download information >> > < >> https://ihep.ac.cn/coremail/viewDownloadFile.jsp?key=1U31Ssvkjqau3sKBfZqqTZav-xjm-nIJo90yo9FLUu2kTDawSstESZ0LauFP3sE9askdantE-sqvfbKq3XKyTgGka1AGonECzcqpS4CWSeIkosFWTBrMTuxEanELaZSC3stMTuYBzsvPaVUMfeYpz48mjeIk-s71UUUUU72l39EtjqanVW8CFyruFW8GFyxAFy5yVuSqT9SWUZCmaUtsU18USUjgUnkU77j2U8xUxJjbU18UwUjQUnxUTUjPUnJUfDjBU88U77jWU88j-7FFC0N2&code=9l7f3ea6 >> > >> > >> > _______________________________________________ >> > 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 >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20210818/57562f3e/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 4 >> Date: Thu, 19 Aug 2021 13:53:46 +0800 (GMT+08:00) >> From: ??? <wangshao...@ihep.ac.cn> >> To: "hari paudyal" <hpaud...@binghamton.edu>, "quantum espresso users >> forum" <users@lists.quantum-espresso.org> >> Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap >> Message-ID: >> <2be4dbae.8331.17b5cf8fa76.coremail.wangshao...@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@lists.quantum-espresso.org> >> Sent Time:2021-08-19 10:08:31 (Thursday) >> To: "Quantum ESPRESSO users Forum" <users@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 ??? <wangshao...@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.gianno...@gmail.com> >> Sent Time:2021-08-18 14:21:33 (Wednesday) >> To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org> >> Cc: >> Subject: Re: [QE-users] EPW error>>kgmap >> >> >> Please provide an example. >> >> >> Paolo >> >> >> Il mar 17 ago 2021, 10:49 ??? <wangshao...@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: wangshao...@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@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@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> >> -- >> >> >> >> >> >> Best! >> >> >> >> >> ShaoFei Wang >> >> E-mail: wangshao...@ihep.ac.cn >> >> Tel:+8617812085251 >> >> Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, >> Guangdong province, China >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20210819/d07816e2/attachment-0001.html >> > >> >> ------------------------------ >> >> Subject: Digest Footer >> >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> ------------------------------ >> >> End of users Digest, Vol 169, Issue 17 >> ************************************** >> > _______________________________________________ > 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
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