[Pw_forum] How to simualtion the EPR line with Quantum Espresso

Jinfan cjinf_0614 at sina.com
Thu Jun 25 11:11:22 CEST 2015 

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:cjinf_0614 at sina.com>  Kong Kong SAR 

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To: pw_forum at pwscf.org
Subject: Pw_forum Digest, Vol 95, Issue 22
Date: 2015-06-24 18:00


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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 <quantum.pwscf at gmail.com>
Subject: [Pw_forum] How to calculate piezoelectric constants
To: Pw_forum at pwscf.org
Message-ID:
	<CAPw9g87HvYnY6Mb8P_ecY+anXxw6etg7r_nGxWTJLVDMvj47ww at mail.gmail.com>
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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 <quantum.pwscf at gmail.com>
Subject: [Pw_forum] How to calculate elastic constants?
To: Pw_forum at pwscf.org
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	<CAPw9g87PvTeB7APJN9Bboz3q5is3QcezVu+gk6kwAtQM4XaboA at mail.gmail.com>
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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 <quantum.pwscf at gmail.com>
Subject: [Pw_forum] How to calculate Born effective charges ?
To: Pw_forum at pwscf.org
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	<CAPw9g87oVqY6HbH4NqPQoH8GTM5ybEeq-C7HpwfLbrD7s53=gQ at mail.gmail.com>
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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 <rauleg at unam.mx>
Subject: Re: [Pw_forum] How to calculate Born effective charges ?
To: PWSCF Forum <Pw_forum at pwscf.org>
Message-ID:
	<CY1PR06MB1771F5069C146FEB2E310D04DEA00 at CY1PR06MB1771.namprd06.prod.outlook.com>
	
Content-Type: text/plain; charset="iso-8859-1"
Check manual?
________________________________________
De: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> en nombre de Mojtaba Mirseraji <quantum.pwscf at gmail.com>
Enviado: martes, 23 de junio de 2015 08:49 a. m.
Para: Pw_forum at pwscf.org
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
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Message: 5
Date: Wed, 24 Jun 2015 09:41:07 +0530
From: Rajdeep Banerjee <rajdeep.jzs at gmail.com>
Subject: [Pw_forum] How to color RDG plots (plot_num = 19)
To: pw_forum at pwscf.org
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	<CA+YfB7QpBttUf10nyDDFRERt+ECLLwyQgfJdLHcgC8jVKQHBvg at mail.gmail.com>
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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
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Message: 6
Date: Wed, 24 Jun 2015 17:59:18 +0900
From: Myungchul Jung <kangbugy at gmail.com>
Subject: [Pw_forum] lambda.in file in hexagonal phase
To: pw_forum at pwscf.org
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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
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