Dear Madam/Sir, 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. Best, Jinfan > School of Energy and Environment > City University of Hong Kong > E-Mail:[email protected]> Kong Kong SAR
-------------------------------- ----- Original Message ----- From: [email protected] To: [email protected] Subject: Pw_forum Digest, Vol 95, Issue 22 Date: 2015-06-24 18:00 Send Pw_forum mailing list submissions to [email protected] To subscribe or unsubscribe via the World Wide Web, visit http://pwscf.org/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to [email protected] You can reach the person managing the list at [email protected] When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: 1. How to calculate piezoelectric constants (Mojtaba Mirseraji) 2. How to calculate elastic constants? (Mojtaba Mirseraji) 3. How to calculate Born effective charges ? (Mojtaba Mirseraji) 4. Re: How to calculate Born effective charges ? (rauleg) 5. How to color RDG plots (plot_num = 19) (Rajdeep Banerjee) 6. lambda.in file in hexagonal phase (Myungchul Jung) ---------------------------------------------------------------------- Message: 1 Date: Tue, 23 Jun 2015 18:16:15 +0430 From: Mojtaba Mirseraji <[email protected]> Subject: [Pw_forum] How to calculate piezoelectric constants To: [email protected] Message-ID: <capw9g87hvyny6mb8p_ecy+anxxw6etg7r_ngxwtjlvdmvj4...@mail.gmail.com> Content-Type: text/plain; charset=UTF-8 Dear ESPRESSO users and developers I want to know how to calculate piezoelectric constants (d33, d31, d15, ...) ! Do you have any good paper that explain them step by step and easily? Regards Mojtaba Mirseraji Ph.D. Candidate Physics Department Arak Univ. I.R.IRAN ------------------------------ Message: 2 Date: Tue, 23 Jun 2015 18:18:03 +0430 From: Mojtaba Mirseraji <[email protected]> Subject: [Pw_forum] How to calculate elastic constants? To: [email protected] Message-ID: <capw9g87pvteb7apjn9bboz3q5is3qcezvu+gk6kwatqm4xa...@mail.gmail.com> Content-Type: text/plain; charset=UTF-8 Dear ESPRESSO users and developers I want to know how to calculate elastic constants (C33, C12, C13,C44,C66 ...) ! Do you have any good paper that explain them step by step and easily? Regards Mojtaba Mirseraji Ph.D. Candidate Physics Department Arak Univ. I.R.IRAN ------------------------------ Message: 3 Date: Tue, 23 Jun 2015 18:19:58 +0430 From: Mojtaba Mirseraji <[email protected]> Subject: [Pw_forum] How to calculate Born effective charges ? To: [email protected] Message-ID: <CAPw9g87oVqY6HbH4NqPQoH8GTM5ybEeq-C7HpwfLbrD7s53=g...@mail.gmail.com> Content-Type: text/plain; charset=UTF-8 Dear ESPRESSO users and developers I want to know how to calculate Born effective charges for all ions and atoms ! Do you have any good paper that explain them step by step and easily? Regards Mojtaba Mirseraji Ph.D. Candidate Physics Department Arak Univ. I.R.IRAN ------------------------------ Message: 4 Date: Tue, 23 Jun 2015 14:42:10 +0000 From: rauleg <[email protected]> Subject: Re: [Pw_forum] How to calculate Born effective charges ? To: PWSCF Forum <[email protected]> Message-ID: <cy1pr06mb1771f5069c146feb2e310d04de...@cy1pr06mb1771.namprd06.prod.outlook.com> Content-Type: text/plain; charset="iso-8859-1" Check manual? ________________________________________ De: [email protected] <[email protected]> en nombre de Mojtaba Mirseraji <[email protected]> Enviado: martes, 23 de junio de 2015 08:49 a. m. Para: [email protected] Asunto: [Pw_forum] How to calculate Born effective charges ? Dear ESPRESSO users and developers I want to know how to calculate Born effective charges for all ions and atoms ! Do you have any good paper that explain them step by step and easily? Regards Mojtaba Mirseraji Ph.D. Candidate Physics Department Arak Univ. I.R.IRAN _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum ------------------------------ Message: 5 Date: Wed, 24 Jun 2015 09:41:07 +0530 From: Rajdeep Banerjee <[email protected]> Subject: [Pw_forum] How to color RDG plots (plot_num = 19) To: [email protected] Message-ID: <ca+yfb7qpbttuf10nyddfrert+ecllwyqgfjdlhcgc8jvkqh...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear all, does anyone know how to colorize the RDG plots(plot_num = 19) to show attractive or repulsive interactions? I tried plot_num = 20, but it gives the colored charge density, not the lenticular structures of nonbonding interactions. Thanks in advance, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150624/989dcedc/attachment-0001.html ------------------------------ Message: 6 Date: Wed, 24 Jun 2015 17:59:18 +0900 From: Myungchul Jung <[email protected]> Subject: [Pw_forum] lambda.in file in hexagonal phase To: [email protected] Message-ID: <CAHYjdXjv4ibxosEmzxQ8PnR9+cj=v4bcj8c2xx-o9vfar9i...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" Dear users, Using 5.1.0 version, I calculate el-ph coupling(EPC) of a hexagonal system.(ibrav=4) I have a problem about lambda.in file. To get the weight of each q-point, I use "kpoint.x" bravais lattice >> 4 mesh n1 n2 n3 >> 2 2 2 mesh k1 k2 k3 >> 0 0 0 (no shift) write all k? >> y # of k-points == 8 of 8 8 1 0.0000000 0.0000000 0.0000000 1.00 2 0.5000000 0.2886751 0.0000000 3.00 3 0.0000000 0.5773503 0.0000000 0.00 2 4 0.5000000 0.8660254 0.0000000 0.00 2 5 0.0000000 0.0000000 0.3660084 1.00 6 0.5000000 0.2886751 0.3660084 3.00 7 0.0000000 0.5773503 0.3660084 0.00 6 8 0.5000000 0.8660254 0.3660084 0.00 6 However, Dynamical matrices are created 6q-points. 6 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 -0.366008364 0.000000000 -0.577350269 0.000000000 0.000000000 -0.577350269 -0.366008364 -0.500000000 -0.866025404 0.000000000 -0.500000000 -0.866025404 -0.366008364 I have a question. 1.Which value of weight should I use in lambda.in file? (I am confused about the last four weight) 0.000000000 0.000000000 0.000000000 1.00 0.000000000 0.000000000 -0.366008364 1.00 0.000000000 -0.577350269 0.000000000 0.00 or 3.00 ? 0.000000000 -0.577350269 -0.366008364 0.00 or 3.00 ? -0.500000000 -0.866025404 0.000000000 0.00 or 3.00 ? -0.500000000 -0.866025404 -0.366008364 0.00 or 3.00 ? Best wishes Myung-Chul -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150624/d31f39ee/attachment-0001.html ------------------------------ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 95, Issue 22 ****************************************
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