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 -------------- > 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 <[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, > > 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 [email protected] > > 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: ??? <[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 > -------------- 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 > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 169, Issue 17 > ************************************** >
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