<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000">Dear quantum espresso experts,</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000">We are trying to evaluate the dielectric tensor of a 50% Ag 50% Ag alloy using epsilon.x (eps calculation). We had already relaxed the structure, calculated scf, nscf, and bands without errors. However, after successfully ran epsilon.x it keeps returning epsr.dat, epsri.dat files fulled with NaN and infinity.</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000">We had used options in the nscf calculation nosym = .true.,<br>noinv = .true. , as well as norm-conserving pseudopotentials for Ag and Au.</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000">Thanks in advance, and looking forward to your answers!!</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000">Anibal Bezerra</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000">Federal University of Alfenas</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000">MInas Gerais</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000">Brasil<br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:large;color:#000000"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Em qua, 2 de out de 2019 às 07:01, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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<br>Today's Topics:<br>
<br> 1. Re: visualising vibrations from the results of phonon<br> calculations (Nicola Marzari)<br> 2. ??? unit of dynamical matrix (=?gb18030?B?yebQ8Q==?=)<br> 3. Degauss vlaue (Pooja Vyas)<br> 4. ??: Degauss vlaue (Zhou Jianqiang)<br> 5. degauss and smearing (Pooja Vyas)<br> 6. ??: degauss and smearing (Zhou Jianqiang)<br> 7. Re: degauss and smearing (Nicola Marzari)<br> 8. ??? unit of dynamical matrix (=?gb18030?B?yebQ8Q==?=)<br> 9. Question about Quantum Espresso (Pooja Vyas)<br> 10. Re: Question about Quantum Espresso (Giuseppe Mattioli)<br>
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<br>Message: 1<br>Date: Tue, 1 Oct 2019 19:39:33 +0200<br>From: Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>><br>To: <a href="mailto:y.uemura@uu.nl" target="_blank">y.uemura@uu.nl</a>, Quantum ESPRESSO users Forum<br> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>, Yohei Uemura<br> <<a href="mailto:yohei.uemura@gmail.com" target="_blank">yohei.uemura@gmail.com</a>>, "<a href="mailto:nicola.colonna@psi.ch" target="_blank">nicola.colonna@psi.ch</a>"<br> <<a href="mailto:nicola.colonna@psi.ch" target="_blank">nicola.colonna@psi.ch</a>><br>Subject: Re: [QE-users] visualising vibrations from the results of<br> phonon calculations<br>Message-ID: <<a href="mailto:cac11aaa-ea1e-f258-a16b-03935e93a7ce@epfl.ch" target="_blank">cac11aaa-ea1e-f258-a16b-03935e93a7ce@epfl.ch</a>><br>Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
<br>
<br>Dear Yohei,<br>
<br>Nicola Colonna, here in cc, is a MARVEL researcher at PSI; one of the <br>goals is also to help experimental colleagues there - since he is a <br>Quantum ESPRESSO expert, you'd be wlelcome to get in touch with him.<br>
<br>Re the visualization of phonons, indeed the materials cloud work tool,<br>as suggested, would be the one to use.<br>
<br> nicola<br>
<br>
<br>
<br>On 30/09/2019 15:59, Yohei Uemura wrote:<br>> Dear users,<br>> <br>> I'm new for quantum espresso (phonon.x).<br>> I calculated the vibrations of CO2 or CH4.<br>> I would like to visualise the motion of atoms in CO2 or CH4.<br>> <br>> As someone discussed before, XCrysDen did not work to show the motions <br>> of atoms.("[Pw_forum] Phonon axsf does not move in XCrysden")<br>> <br>> Does anyone know how to visualise the motions of atoms?<br>> I have the output file from dynmat.x.<br>> <br>> Best regards,<br>> Yohei<br>> -- <br>> ================================================<br>> Yohei Uemura (Ph.D)<br>> Affiliation : Paul Scherrer Institut (PSI),<br>> ? ? ? ? ? ? ? ? ? Laboratory for Environmental Chemistry (LUC)<br>> Address : OFLB 106 (PSI Ost), PSI, Forschungsstrasse 111,<br>> ? ? ? ? ? ? ? ? ?5232 Villigen, Switzerland<br>> Phone: +41 (0)5-6310-4571<br>> <br>> ????<br>> ?? : Paul Scherrer Institut (PSI),<br>> ? ? ? ? ? Laboratory for Environmental Chemistry (LUC)<br>> ?? : OFLB 106 (PSI Ost), PSI, Forschungsstrasse 111,<br>> ? ? ? ? ? 5232 Villigen, Switzerland<br>> ?? : +41 (0)5-6310-4571<br>> ================================================<br>> <br>> _______________________________________________<br>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</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>-- <br>----------------------------------------------------------------------<br>Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
<a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
<br>
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<br>Message: 2<br>Date: Wed, 2 Oct 2019 09:26:00 +0800<br>From: "=?gb18030?B?yebQ8Q==?=" <<a href="mailto:2268083352@qq.com" target="_blank">2268083352@qq.com</a>><br>To: "=?gb18030?B?UXVhbnR1bSBFU1BSRVNTTyB1c2VycyBGb3J1bQ==?="<br> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>Subject: [QE-users] ??? unit of dynamical matrix<br>Message-ID: <<a href="mailto:tencent_A70D48A744BC6B4919BAD00D0DC5DC01F90A@qq.com" target="_blank">tencent_A70D48A744BC6B4919BAD00D0DC5DC01F90A@qq.com</a>><br>Content-Type: text/plain; charset="gb18030"<br>
<br>Thank you for your kindly reply!<br>
<br>
<br> Tong Chen<br>
<br> ------------------ ???? ------------------<br> ???: "Stefano de Gironcoli"<<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>>;<br> ????: 2019?10?1?(???) ??5:59<br> ???: "users"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>;<br>
<br> ??: Re: [QE-users] unit of dynamical matrix<br>
<br>
<br>
<br>
<br>Ryd/bohr^2<br>
<br>stefano<br>
<br>
<br>
<br> On 01/10/19 10:45, ?? wrote:<br>
<br> Dear all,<br> What is the unit of the dynamical matrix printed in file *.dyn* ?<br>
<br>
<br> Thanks,<br>
<br>
<br> Tong Chen<br>
<br>
<br> _______________________________________________ Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>) users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/176786f0/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/176786f0/attachment-0001.html</a>><br>
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<br>Message: 3<br>Date: Wed, 2 Oct 2019 12:13:39 +0530<br>From: Pooja Vyas <<a href="mailto:poojavyas1251995@gmail.com" target="_blank">poojavyas1251995@gmail.com</a>><br>To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>Subject: [QE-users] Degauss vlaue<br>Message-ID:<br> <<a href="mailto:CAKPq2FH7n52gObGaw1E-C733PWigq4h34erDeNNjRKMakyv-kA@mail.gmail.com" target="_blank">CAKPq2FH7n52gObGaw1E-C733PWigq4h34erDeNNjRKMakyv-kA@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br>
<br>What value of degauss should I choose for scf calculation of Aluminium?<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/8b5ae293/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/8b5ae293/attachment-0001.html</a>><br>
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<br>Message: 4<br>Date: Wed, 2 Oct 2019 07:05:57 +0000<br>From: Zhou Jianqiang <<a href="mailto:jqzhou_hit@hotmail.com" target="_blank">jqzhou_hit@hotmail.com</a>><br>To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>Subject: [QE-users] ??: Degauss vlaue<br>Message-ID:<br> <<a href="mailto:TY2PR03MB4237DA76BAB927D097F9FDFAF69C0@TY2PR03MB4237.apcprd03.prod.outlook.com" target="_blank">TY2PR03MB4237DA76BAB927D097F9FDFAF69C0@TY2PR03MB4237.apcprd03.prod.outlook.com</a>><br>
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<br>This is a parameter you need to converge for metal. you need to converge both k point grid and smearing temperature.<br>
<br>Cheers,<br>
<br>Sky<br>
<br>--------------------------------------------------------------------------------------------------<br>Jianqiang (Sky) ZHOU<br>European Theoretical Spectroscopy Facility<br>Institut des NanoSciences de Paris (INSP)<br>Sorbonne Universit? - Case 840 - 4 place Jussieu<br>Barre 2232, ?tage 2, pi?ce 11<br>75005 PARIS<br>
<a href="http://etsf.polytechnique.fr/People/Sky" rel="noreferrer" target="_blank">http://etsf.polytechnique.fr/People/Sky</a><<a href="https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu" rel="noreferrer" target="_blank">https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu</a>><br>tel : +33 (0)1 69 33 44 85<br>________________________________<br>???: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> ?? Pooja Vyas <<a href="mailto:poojavyas1251995@gmail.com" target="_blank">poojavyas1251995@gmail.com</a>><br>????: 2019?10?2? 6:43<br>???: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>??: [QE-users] Degauss vlaue<br>
<br>What value of degauss should I choose for scf calculation of Aluminium?<br>
<br>
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<br>Message: 5<br>Date: Wed, 2 Oct 2019 12:49:11 +0530<br>From: Pooja Vyas <<a href="mailto:poojavyas1251995@gmail.com" target="_blank">poojavyas1251995@gmail.com</a>><br>To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>Subject: [QE-users] degauss and smearing<br>Message-ID:<br> <CAKPq2FG9A-QmQjby8zF=<a href="mailto:JbWO1y6NbQyRRrOyDLTHEweRYN4a7A@mail.gmail.com" target="_blank">JbWO1y6NbQyRRrOyDLTHEweRYN4a7A@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br>
<br>What does smearing and degauss actually mean? between what values shall I<br>choose degauss value for Aluminium? Can I know a range of values?<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/f6c7185d/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/f6c7185d/attachment-0001.html</a>><br>
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<br>Message: 6<br>Date: Wed, 2 Oct 2019 07:42:43 +0000<br>From: Zhou Jianqiang <<a href="mailto:jqzhou_hit@hotmail.com" target="_blank">jqzhou_hit@hotmail.com</a>><br>To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>Subject: [QE-users] ??: degauss and smearing<br>Message-ID:<br> <<a href="mailto:TY2PR03MB42371D940E58140826E4BF48F69C0@TY2PR03MB4237.apcprd03.prod.outlook.com" target="_blank">TY2PR03MB42371D940E58140826E4BF48F69C0@TY2PR03MB4237.apcprd03.prod.outlook.com</a>><br>
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<br>You can google "smearing temperature in metal" for getting more detailed information. e.g.,<br>
<a href="http://cmt.dur.ac.uk/sjc/Castep_Lectures2/lecture16.PDF" rel="noreferrer" target="_blank">http://cmt.dur.ac.uk/sjc/Castep_Lectures2/lecture16.PDF</a><br>
<br>note that there are serval seaming functions that can be used, so that to ask a specific number without choosing a functions is meaningless. e.g., in this work we used 0.005 Hartree Dirac smearing function to converge bulk aluminum.<br>
<a href="https://arxiv.org/pdf/1811.12217.pdf" rel="noreferrer" target="_blank">https://arxiv.org/pdf/1811.12217.pdf</a><br>arXiv:1811.12217v1 [cond-mat.str-el] 29 Nov 2018<<a href="https://arxiv.org/pdf/1811.12217.pdf" rel="noreferrer" target="_blank">https://arxiv.org/pdf/1811.12217.pdf</a>><br>2 FIG. 1. (Left and right panels) Calculated spectral functions (shifted along k z as detailed in [45]) and (middle panel) exper- imental ARPES image in the L direction. The results of ab initio GW+C calculations are without (left panel) and with<br>
<a href="http://arxiv.org" rel="noreferrer" target="_blank">arxiv.org</a><br>
<br>
<br>you care calculating a standard testing system, you can find a lot of references on bulk aluminum first-principle calculations. You should search for them and read them, and compare your results with them.<br>
<br>
<br>Cheers,<br>
<br>Sky<br>--------------------------------------------------------------------------------------------------<br>Jianqiang (Sky) ZHOU<br>European Theoretical Spectroscopy Facility<br>Institut des NanoSciences de Paris (INSP)<br>Sorbonne Universit? - Case 840 - 4 place Jussieu<br>Barre 2232, ?tage 2, pi?ce 11<br>75005 PARIS<br>
<a href="http://etsf.polytechnique.fr/People/Sky" rel="noreferrer" target="_blank">http://etsf.polytechnique.fr/People/Sky</a><<a href="https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu" rel="noreferrer" target="_blank">https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu</a>><br>tel : +33 (0)1 69 33 44 85<br>________________________________<br>???: users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> ?? Pooja Vyas <<a href="mailto:poojavyas1251995@gmail.com" target="_blank">poojavyas1251995@gmail.com</a>><br>????: 2019?10?2? 7:19<br>???: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>??: [QE-users] degauss and smearing<br>
<br>What does smearing and degauss actually mean? between what values shall I choose degauss value for Aluminium? Can I know a range of values?<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/4203ed1b/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/4203ed1b/attachment-0001.html</a>><br>
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<br>Message: 7<br>Date: Wed, 2 Oct 2019 10:00:30 +0200<br>From: Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>><br>To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>,<br> Pooja Vyas <<a href="mailto:poojavyas1251995@gmail.com" target="_blank">poojavyas1251995@gmail.com</a>><br>Subject: Re: [QE-users] degauss and smearing<br>Message-ID: <<a href="mailto:b713b4d6-681c-318a-b2ac-17f4256bcd06@epfl.ch" target="_blank">b713b4d6-681c-318a-b2ac-17f4256bcd06@epfl.ch</a>><br>Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>On 02/10/2019 09:19, Pooja Vyas wrote:<br>> What does smearing and degauss actually mean? between what values shall <br>> I choose degauss value for Aluminium? Can I know a range of values?<br>> <br>
<br>
<br>Dear Pooja,<br>
<br>you can also read a tutorial on smearing here:<br>
<br>
<a href="http://theossrv1.epfl.ch/Main/ElectronicTemperature" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/ElectronicTemperature</a><br>
<br>When in doubt, this below would give you our best guess for<br>all the different parameters and pseudopotentials for a<br>QE PWscf calculation:<br>
<br>
<a href="https://www.materialscloud.org/work/tools/qeinputgenerator" rel="noreferrer" target="_blank">https://www.materialscloud.org/work/tools/qeinputgenerator</a><br>
<br>
<br> nicola<br>
<br>
<br>
<br>> _______________________________________________<br>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</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>-- <br>----------------------------------------------------------------------<br>Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
<a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
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<br>Message: 8<br>Date: Wed, 2 Oct 2019 16:08:36 +0800<br>From: "=?gb18030?B?yebQ8Q==?=" <<a href="mailto:2268083352@qq.com" target="_blank">2268083352@qq.com</a>><br>To: "=?gb18030?B?UXVhbnR1bSBFU1BSRVNTTyB1c2VycyBGb3J1bQ==?="<br> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>, "=?gb18030?B?dXNlcnM=?="<br> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>Subject: [QE-users] ??? unit of dynamical matrix<br>Message-ID: <<a href="mailto:tencent_A6D901B214B37725A925979DA18F1833A007@qq.com" target="_blank">tencent_A6D901B214B37725A925979DA18F1833A007@qq.com</a>><br>Content-Type: text/plain; charset="gb18030"<br>
<br>Thanks for your kindly reply!<br>
<br> Tong Chen<br>
<br>
<br>
<br>
<br>------------------ ???? ------------------<br>???: "Stefano de Gironcoli"<<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>>; <br>????: 2019?10?1?(???) ??5:59<br>???: "users"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>; <br>??: Re: [QE-users] unit of dynamical matrix<br>
<br>
<br>
<br>
<br>Ryd/bohr^2<br>
<br>stefano<br>
<br>
<br>
<br> On 01/10/19 10:45, ?? wrote:<br>
<br> Dear all,<br> What is the unit of the dynamical matrix printed in file *.dyn* ?<br>
<br>
<br> Thanks,<br>
<br>
<br> Tong Chen<br>
<br>
<br> _______________________________________________ Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>) users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/ff278a59/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/ff278a59/attachment-0001.html</a>><br>
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<br>Message: 9<br>Date: Wed, 2 Oct 2019 14:00:42 +0530<br>From: Pooja Vyas <<a href="mailto:poojavyas1251995@gmail.com" target="_blank">poojavyas1251995@gmail.com</a>><br>To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>Subject: [QE-users] Question about Quantum Espresso<br>Message-ID:<br> <CAKPq2FH8LPbXpB0jYBcjeWryvHu=<a href="mailto:VREp8tShHQ7NPs8gp_QQbQ@mail.gmail.com" target="_blank">VREp8tShHQ7NPs8gp_QQbQ@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br>
<br>Can I get a documentation of the physical meaning (what is the physics<br>behind them) of all the parameters used in Quantum Espresso input file such<br>as k-points and all. Also can i get documentation on how QE and also DFT<br>actually works? actually want to know the physics behind it. what are the<br>roles of each parameters of QE input files?<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/303ce01e/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20191002/303ce01e/attachment-0001.html</a>><br>
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<br>Message: 10<br>Date: Wed, 02 Oct 2019 11:07:25 +0200<br>From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>Subject: Re: [QE-users] Question about Quantum Espresso<br>Message-ID:<br> <<a href="mailto:20191002110725.Horde.IbFnp-LI6bQ0nCMFjHVXMun@webmail.sic.rm.cnr.it" target="_blank">20191002110725.Horde.IbFnp-LI6bQ0nCMFjHVXMun@webmail.sic.rm.cnr.it</a>><br>Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes<br>
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<br>Dear Pooja Vyas<br>You should first ask your supervisor. If you have no supervisor, then <br>I'm afraid you should start reading a) a solid-state physics book <br>(Ashcroft-Mermin may be a good starting point) and b) a DFT book <br>(among many, Parr-Yang, Dreizler-Gross, ...). There are a lot of QE <br>tutorials, but they require at least a good understanding of the <br>underlying physics.<br>HTH<br>Giuseppe<br>
<br>Pooja Vyas <<a href="mailto:poojavyas1251995@gmail.com" target="_blank">poojavyas1251995@gmail.com</a>> ha scritto:<br>
<br>> Can I get a documentation of the physical meaning (what is the physics<br>> behind them) of all the parameters used in Quantum Espresso input file such<br>> as k-points and all. Also can i get documentation on how QE and also DFT<br>> actually works? actually want to know the physics behind it. what are the<br>> roles of each parameters of QE input files?<br>
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<br>GIUSEPPE MATTIOLI<br>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>Via Salaria Km 29,300 - C.P. 10<br>I-00015 - Monterotondo Scalo (RM)<br>Mob (*preferred*) +39 373 7305625<br>Tel + 39 06 90672342 - Fax +39 06 90672316<br>E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
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