<p>Dear Madam/Sir,</p><p> I am trying to calculate the EPR line with intensity as the y-axis and magetic field as the x-axis, just like that in experiment. But I don't know how to do that with Quantum Espresso. The lecture by Dr. Davide Ceresoli seems to tell how to calculate the EPR parameters only and I'm still not very clear about how to do the calculations. Can someone help me on this? It would be best to attach some simple examples. Thank you very much.</p><p><br></p><p> Best,</p><p> Jinfan</p><pre style="widows: 1;"><i>
</i>><i> School of Energy and Environment
</i>><i> City University of Hong Kong</i><i>
</i><p>><i> E-Mail:cjinf_0614@sina.com</i></p><p><span style="font-family: arial;">> <font size="2"><i>Kong Kong SAR </i></font></span></p></pre><br><br><div id="">--------------------------------<br></div><div id=""><br></div><br><div id="origbody"><div style="background: #f2f2f2;">----- Original Message -----<br>From: pw_forum-request@pwscf.org<br>To: pw_forum@pwscf.org<br>Subject: Pw_forum Digest, Vol 95, Issue 22<br>Date: 2015-06-24 18:00<br></div><br><br>Send Pw_forum mailing list submissions to<br> pw_forum@pwscf.org<br>To subscribe or unsubscribe via the World Wide Web, visit<br> http://pwscf.org/mailman/listinfo/pw_forum<br>or, via email, send a message with subject or body 'help' to<br> pw_forum-request@pwscf.org<br>You can reach the person managing the list at<br> pw_forum-owner@pwscf.org<br>When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Pw_forum digest..."<br>Today's Topics:<br> 1. How to calculate piezoelectric constants (Mojtaba Mirseraji)<br> 2. How to calculate elastic constants? (Mojtaba Mirseraji)<br> 3. How to calculate Born effective charges ? (Mojtaba Mirseraji)<br> 4. Re: How to calculate Born effective charges ? (rauleg)<br> 5. How to color RDG plots (plot_num = 19) (Rajdeep Banerjee)<br> 6. lambda.in file in hexagonal phase (Myungchul Jung)<br>----------------------------------------------------------------------<br>Message: 1<br>Date: Tue, 23 Jun 2015 18:16:15 +0430<br>From: Mojtaba Mirseraji <quantum.pwscf@gmail.com><br>Subject: [Pw_forum] How to calculate piezoelectric constants<br>To: Pw_forum@pwscf.org<br>Message-ID:<br> <CAPw9g87HvYnY6Mb8P_ecY+anXxw6etg7r_nGxWTJLVDMvj47ww@mail.gmail.com><br>Content-Type: text/plain; charset=UTF-8<br>Dear ESPRESSO users and developers<br>I want to know how to calculate piezoelectric constants (d33, d31, d15, ...) !<br>Do you have any good paper that explain them step by step and easily?<br>Regards<br>Mojtaba Mirseraji<br>Ph.D. Candidate<br>Physics Department<br>Arak Univ.<br>I.R.IRAN<br>------------------------------<br>Message: 2<br>Date: Tue, 23 Jun 2015 18:18:03 +0430<br>From: Mojtaba Mirseraji <quantum.pwscf@gmail.com><br>Subject: [Pw_forum] How to calculate elastic constants?<br>To: Pw_forum@pwscf.org<br>Message-ID:<br> <CAPw9g87PvTeB7APJN9Bboz3q5is3QcezVu+gk6kwAtQM4XaboA@mail.gmail.com><br>Content-Type: text/plain; charset=UTF-8<br>Dear ESPRESSO users and developers<br>I want to know how to calculate elastic constants (C33, C12, C13,C44,C66 ...) !<br>Do you have any good paper that explain them step by step and easily?<br>Regards<br>Mojtaba Mirseraji<br>Ph.D. Candidate<br>Physics Department<br>Arak Univ.<br>I.R.IRAN<br>------------------------------<br>Message: 3<br>Date: Tue, 23 Jun 2015 18:19:58 +0430<br>From: Mojtaba Mirseraji <quantum.pwscf@gmail.com><br>Subject: [Pw_forum] How to calculate Born effective charges ?<br>To: Pw_forum@pwscf.org<br>Message-ID:<br> <CAPw9g87oVqY6HbH4NqPQoH8GTM5ybEeq-C7HpwfLbrD7s53=gQ@mail.gmail.com><br>Content-Type: text/plain; charset=UTF-8<br>Dear ESPRESSO users and developers<br>I want to know how to calculate Born effective charges for all ions and atoms !<br>Do you have any good paper that explain them step by step and easily?<br>Regards<br>Mojtaba Mirseraji<br>Ph.D. Candidate<br>Physics Department<br>Arak Univ.<br>I.R.IRAN<br>------------------------------<br>Message: 4<br>Date: Tue, 23 Jun 2015 14:42:10 +0000<br>From: rauleg <rauleg@unam.mx><br>Subject: Re: [Pw_forum] How to calculate Born effective charges ?<br>To: PWSCF Forum <Pw_forum@pwscf.org><br>Message-ID:<br> <CY1PR06MB1771F5069C146FEB2E310D04DEA00@CY1PR06MB1771.namprd06.prod.outlook.com><br> <br>Content-Type: text/plain; charset="iso-8859-1"<br>Check manual?<br>________________________________________<br>De: pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> en nombre de Mojtaba Mirseraji <quantum.pwscf@gmail.com><br>Enviado: martes, 23 de junio de 2015 08:49 a. m.<br>Para: Pw_forum@pwscf.org<br>Asunto: [Pw_forum] How to calculate Born effective charges ?<br>Dear ESPRESSO users and developers<br>I want to know how to calculate Born effective charges for all ions and atoms !<br>Do you have any good paper that explain them step by step and easily?<br>Regards<br>Mojtaba Mirseraji<br>Ph.D. Candidate<br>Physics Department<br>Arak Univ.<br>I.R.IRAN<br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum<br>------------------------------<br>Message: 5<br>Date: Wed, 24 Jun 2015 09:41:07 +0530<br>From: Rajdeep Banerjee <rajdeep.jzs@gmail.com><br>Subject: [Pw_forum] How to color RDG plots (plot_num = 19)<br>To: pw_forum@pwscf.org<br>Message-ID:<br> <CA+YfB7QpBttUf10nyDDFRERt+ECLLwyQgfJdLHcgC8jVKQHBvg@mail.gmail.com><br>Content-Type: text/plain; charset="utf-8"<br>Dear all,<br> does anyone know how to colorize the RDG plots(plot_num = 19)<br>to show attractive or repulsive interactions? I tried plot_num = 20, but it<br>gives the colored charge density, not the lenticular structures of<br>nonbonding interactions.<br>Thanks in advance,<br>-- <br>Rajdeep Banerjee<br>PhD student<br>JNCASR, Bangalore<br>India<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: http://pwscf.org/pipermail/pw_forum/attachments/20150624/989dcedc/attachment-0001.html <br>------------------------------<br>Message: 6<br>Date: Wed, 24 Jun 2015 17:59:18 +0900<br>From: Myungchul Jung <kangbugy@gmail.com><br>Subject: [Pw_forum] lambda.in file in hexagonal phase<br>To: pw_forum@pwscf.org<br>Message-ID:<br> <CAHYjdXjv4ibxosEmzxQ8PnR9+cj=v4BcJ8c2XX-o9Vfar9iMWw@mail.gmail.com><br>Content-Type: text/plain; charset="utf-8"<br>Dear users,<br>Using 5.1.0 version, I calculate el-ph coupling(EPC) of a<br>hexagonal system.(ibrav=4)<br>I have a problem about lambda.in file.<br>To get the weight of each q-point, I use "kpoint.x"<br> bravais lattice >> 4<br> mesh n1 n2 n3 >> 2 2 2<br> mesh k1 k2 k3 >> 0 0 0 (no shift)<br> write all k? >> y<br> # of k-points == 8 of 8<br> 8<br> 1 0.0000000 0.0000000 0.0000000 1.00<br> 2 0.5000000 0.2886751 0.0000000 3.00<br> 3 0.0000000 0.5773503 0.0000000 0.00 2<br> 4 0.5000000 0.8660254 0.0000000 0.00 2<br> 5 0.0000000 0.0000000 0.3660084 1.00<br> 6 0.5000000 0.2886751 0.3660084 3.00<br> 7 0.0000000 0.5773503 0.3660084 0.00 6<br> 8 0.5000000 0.8660254 0.3660084 0.00 6<br>However,<br>Dynamical matrices are created 6q-points.<br> 6<br> 0.000000000 0.000000000 0.000000000<br> 0.000000000 0.000000000 -0.366008364<br> 0.000000000 -0.577350269 0.000000000<br> 0.000000000 -0.577350269 -0.366008364<br> -0.500000000 -0.866025404 0.000000000<br> -0.500000000 -0.866025404 -0.366008364<br>I have a question.<br>1.Which value of weight should I use in lambda.in file?<br> (I am confused about the last four weight)<br> 0.000000000 0.000000000 0.000000000 1.00<br> 0.000000000 0.000000000 -0.366008364 1.00<br> 0.000000000 -0.577350269 0.000000000 0.00 or 3.00 ?<br> 0.000000000 -0.577350269 -0.366008364 0.00 or 3.00 ?<br> -0.500000000 -0.866025404 0.000000000 0.00 or 3.00 ?<br> -0.500000000 -0.866025404 -0.366008364 0.00 or 3.00 ?<br>Best wishes<br>Myung-Chul<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: http://pwscf.org/pipermail/pw_forum/attachments/20150624/d31f39ee/attachment-0001.html <br>------------------------------<br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum<br>End of Pw_forum Digest, Vol 95, Issue 22<br>****************************************<br></div>