<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-size:small">Hi all,</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">As Hari Paudyai said, you may have forgotten to run q2r.x to extract the IFCs. </div><div class="gmail_default" style="font-size:small">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.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">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.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">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.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Hope it helps.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Best regards,</div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><span style="text-align:center;color:rgb(0,0,0)"><div style="text-align:left"><span style="font-style:italic"><span style="font-style:normal"><font face="times new roman, serif">Marcelo Albuquerque</font></span></span></div></span><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><span style="text-align:center;color:rgb(0,0,0)"><div style="text-align:left"><font face="times new roman, serif">Ph.D. Candidate</font></div></span><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><span style="text-align:center;color:rgb(0,0,0)"><div style="text-align:left"><font face="times new roman, serif">Institute of </font><span style="font-family:"times new roman",serif">Physics</span></div></span><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><span style="color:rgb(0,0,0);text-align:center"><div style="text-align:left"><font face="times new roman, serif">Fluminense Federal University</font></div></span><div><div><div style="text-align:left"><font color="#000000" face="times new roman, serif"><span style="background-color:rgb(255,255,255)">Niterói/RJ - Brazil</span></font></div></div></div><div><div dir="ltr"><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 19, 2021 at 7:01 AM <span class="gmail_default" style="font-size:small"></span>ShaoFei Wang wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Paolo<br>
<br>
This problem was missed when i changed the q points number in phonon calculation. but i confront with another problems<br>
<br>
Symmetries of small group of q: 12<br>
in addition sym. q -> -q+G:<br>
<br>
Number of q in the star = 1<br>
List of q in the star:<br>
1 0.000000000 0.000000000 0.000000000<br>
97679.479533954713 98317.490504130779<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine dynmat_asr (1):<br>
inconsistent data<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
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.<br>
<br>
All the files in my save folder are shown in the Attach files.<br>
<br>
thanks for your attention!<br>
<br>
-----Original Messages-----<br>
From:"Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
Sent Time:2021-08-18 14:21:33 (Wednesday)<br>
To: "Quantum ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Cc:<br>
Subject: Re: [QE-users] EPW error>>kgmap<br>
<br>
<br>
Please provide an example.<br>
<br>
<br>
Paolo<br>
<br>
<br>
Il mar 17 ago 2021, 10:49 ??? <<a href="mailto:wangshaofei@ihep.ac.cn" target="_blank">wangshaofei@ihep.ac.cn</a>> ha scritto:<br>
<br>
<br>
Did some one know this problem in epw?<br>
<br>
when i calculate the elph, i confront with this questions <br>
<br>
<br>
<br>
<br>
Calculating kgmap<br>
Progress kgmap: ########################################<br>
kmaps : 0.37s CPU 0.60s WALL ( 1 calls)<br>
Symmetries of Bravais lattice: 12<br>
Symmetries of crystal: 12<br>
Reading interatomic force constants<br>
<br>
<br>
end of file reached, tag GEOMETRY_INFO not found<br>
<br>
At line 1013 of file /srv/softwares/q-e-qe-6.7.0/q-e/upflib/xmltools.f90<br>
<br>
<br>
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE<br>
<br>
<br>
<br>
<br>
Thanks alot, hoping to recive letters.<br>
<br>
<br>
<br>
<br>
<br>
--<br>
<br>
<br>
<br>
<br>
<br>
Best!<br>
<br>
<br>
<br>
<br>
<span class="gmail_default" style="font-size:small"></span>ShaoFei Wang<br>
<br>
E-mail: <a href="mailto:wangshaofei@ihep.ac.cn" target="_blank">wangshaofei@ihep.ac.cn</a><br>
<br>
Tel:+8617812085251<br>
<br>
Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, Guangdong province, China<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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<br>
Message: 3<br>
Date: Wed, 18 Aug 2021 22:08:31 -0400<br>
From: Hari Paudyal <<a href="mailto:hpaudya1@binghamton.edu" target="_blank">hpaudya1@binghamton.edu</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap<br>
Message-ID:<br>
<CAFuJS7WNQvZYPtf3duEC71i2TQroHPMXx+gEKRtq=<a href="mailto:Gm7nqH0TA@mail.gmail.com" target="_blank">Gm7nqH0TA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi ShaoFei Wang,<br>
<br>
It looks like you do not have an interatomic force constant file (file name<br>
should be ifc.q2r) saved in the 'save' directory where you have dyn and<br>
dvscf files.<br>
<br>
For the EPW related problems, I would recommend posting on<br>
<a href="https://forum.epw-code.org/" rel="noreferrer" target="_blank">https://forum.epw-code.org/</a> and an expert will definitely help you out.<br>
<br>
Best,<br>
Hari Paudyal<br>
SUNY Binghamton University<br>
<br>
On Wed, Aug 18, 2021 at 10:01 PM ??? <<a href="mailto:wangshaofei@ihep.ac.cn" target="_blank">wangshaofei@ihep.ac.cn</a>> wrote:<br>
<br>
> Hi Paolo<br>
><br>
> This problem was missed when i changed the q points number in phonon<br>
> calculation. but i confront with another problems<br>
><br>
> Symmetries of small group of q: 12<br>
> in addition sym. q -> -q+G:<br>
><br>
> Number of q in the star = 1<br>
> List of q in the star:<br>
> 1 0.000000000 0.000000000 0.000000000<br>
> 97679.479533954713 98317.490504130779<br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine dynmat_asr (1):<br>
> inconsistent data<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> stopping ...<br>
> i think this must be some erro in my save file. but i use the pp.py in<br>
> epw_mob file to produce the save file.<br>
><br>
> All the files in my save folder are shown in the Attach files.<br>
> thanks for your attention!<br>
><br>
> -----Original Messages-----<br>
> *From:*"Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
> *Sent Time:*2021-08-18 14:21:33 (Wednesday)<br>
> *To:* "Quantum ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> *Cc:*<br>
> *Subject:* Re: [QE-users] EPW error>>kgmap<br>
><br>
> Please provide an example.<br>
><br>
> Paolo<br>
><br>
> Il mar 17 ago 2021, 10:49 ??? <<a href="mailto:wangshaofei@ihep.ac.cn" target="_blank">wangshaofei@ihep.ac.cn</a>> ha scritto:<br>
><br>
>> Did some one know this problem in epw?<br>
>><br>
>> when i calculate the elph, i confront with this questions<br>
>><br>
>><br>
>> Calculating kgmap<br>
>> Progress kgmap: ########################################<br>
>> kmaps : 0.37s CPU 0.60s WALL ( 1 calls)<br>
>> Symmetries of Bravais lattice: 12<br>
>> Symmetries of crystal: 12<br>
>> Reading interatomic force constants<br>
>><br>
>><br>
>> end of file reached, tag GEOMETRY_INFO not found<br>
>> At line 1013 of file /srv/softwares/q-e-qe-6.7.0/q-e/upflib/xmltools.f90<br>
>><br>
>> Fortran runtime error: Sequential READ or WRITE not allowed after EOF<br>
>> marker, possibly use REWIND or BACKSPACE<br>
>><br>
>><br>
>> Thanks alot, hoping to recive letters.<br>
>><br>
>><br>
>><br>
>> --<br>
>><br>
>><br>
>> Best!<br>
>><br>
>><br>
>> ShaoFei Wang<br>
>><br>
>> E-mail: <a href="mailto:wangshaofei@ihep.ac.cn" target="_blank">wangshaofei@ihep.ac.cn</a><br>
>><br>
>> Tel:+8617812085251<br>
>><br>
>> Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan,<br>
>> Guangdong province, China<br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
><br>
><br>
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> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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<br>
Message: 4<br>
Date: Thu, 19 Aug 2021 13:53:46 +0800 (GMT+08:00)<br>
From: ??? <<a href="mailto:wangshaofei@ihep.ac.cn" target="_blank">wangshaofei@ihep.ac.cn</a>><br>
To: "hari paudyal" <<a href="mailto:hpaudya1@binghamton.edu" target="_blank">hpaudya1@binghamton.edu</a>>, "quantum espresso users<br>
forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap<br>
Message-ID:<br>
<<a href="mailto:2be4dbae.8331.17b5cf8fa76.Coremail.wangshaofei@ihep.ac.cn" target="_blank">2be4dbae.8331.17b5cf8fa76.Coremail.wangshaofei@ihep.ac.cn</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi Hari Paudyal.<br>
<br>
Thanke for your suggestion! it's very usefull. but the ifc.q2r file has already exist.<br>
<br>
shaofei wang<br>
<br>
<br>
<br>
-----Original Messages-----<br>
From:"Hari Paudyal via users" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Sent Time:2021-08-19 10:08:31 (Thursday)<br>
To: "Quantum ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Cc:<br>
Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap<br>
<br>
<br>
Hi ShaoFei Wang,<br>
<br>
<br>
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. <br>
<br>
<br>
For the EPW related problems, I would recommend posting on <a href="https://forum.epw-code.org/" rel="noreferrer" target="_blank">https://forum.epw-code.org/</a> and an expert will definitely help you out.<br>
<br>
<br>
Best,<br>
Hari Paudyal<br>
SUNY Binghamton University<br>
<br>
<br>
On Wed, Aug 18, 2021 at 10:01 PM ??? <<a href="mailto:wangshaofei@ihep.ac.cn" target="_blank">wangshaofei@ihep.ac.cn</a>> wrote:<br>
<br>
<br>
Hi Paolo<br>
<br>
This problem was missed when i changed the q points number in phonon calculation. but i confront with another problems<br>
<br>
Symmetries of small group of q: 12<br>
in addition sym. q -> -q+G:<br>
<br>
Number of q in the star = 1<br>
List of q in the star:<br>
1 0.000000000 0.000000000 0.000000000<br>
97679.479533954713 98317.490504130779<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine dynmat_asr (1):<br>
inconsistent data<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
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.<br>
<br>
All the files in my save folder are shown in the Attach files.<br>
<br>
thanks for your attention!<br>
<br>
-----Original Messages-----<br>
From:"Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
Sent Time:2021-08-18 14:21:33 (Wednesday)<br>
To: "Quantum ESPRESSO users Forum" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Cc:<br>
Subject: Re: [QE-users] EPW error>>kgmap<br>
<br>
<br>
Please provide an example.<br>
<br>
<br>
Paolo<br>
<br>
<br>
Il mar 17 ago 2021, 10:49 ??? <<a href="mailto:wangshaofei@ihep.ac.cn" target="_blank">wangshaofei@ihep.ac.cn</a>> ha scritto:<br>
<br>
<br>
Did some one know this problem in epw?<br>
<br>
when i calculate the elph, i confront with this questions <br>
<br>
<br>
<br>
<br>
Calculating kgmap<br>
Progress kgmap: ########################################<br>
kmaps : 0.37s CPU 0.60s WALL ( 1 calls)<br>
Symmetries of Bravais lattice: 12<br>
Symmetries of crystal: 12<br>
Reading interatomic force constants<br>
<br>
<br>
end of file reached, tag GEOMETRY_INFO not found<br>
<br>
At line 1013 of file /srv/softwares/q-e-qe-6.7.0/q-e/upflib/xmltools.f90<br>
<br>
<br>
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE<br>
<br>
<br>
<br>
<br>
Thanks alot, hoping to recive letters.<br>
<br>
<br>
<br>
<br>
<br>
--<br>
<br>
<br>
<br>
<br>
<br>
Best!<br>
<br>
<br>
<br>
<br>
ShaoFei Wang<br>
<br>
E-mail: <a href="mailto:wangshaofei@ihep.ac.cn" target="_blank">wangshaofei@ihep.ac.cn</a><br>
<br>
Tel:+8617812085251<br>
<br>
Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, Guangdong province, China<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
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save.rar (126MB, Expiry Date: 2021-08-26 09:58)<br>
View download information <br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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<br>
<br>
<br>
--<br>
<br>
<br>
<br>
<br>
<br>
Best!<br>
<br>
<br>
<br>
<br>
ShaoFei Wang<br>
<br>
E-mail: <a href="mailto:wangshaofei@ihep.ac.cn" target="_blank">wangshaofei@ihep.ac.cn</a><br>
<br>
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