[QE-users] dilectric constant

Sun Jun 2 12:44:54 CEST 2019

thank you for reply,i will do your suggestion. 

From: "Stefano Baroni" <baroni at sissa.it> 
To: "Quantum Espresso users Forum" <users at lists.quantum-espresso.org> 
Sent: Saturday, June 1, 2019 11:06:57 PM 
Subject: Re: [QE-users] dilectric constant 

... of course, I meant “one”, not “zero” ... SB 

___ 
Stefano Baroni, Trieste -- [ http://stefano.baroni.me/ | http://stefano.baroni.me ] 

On 1 Jun 2019, at 13:17, Stefano Baroni < [ mailto:baroni at sissa.it | baroni at sissa.it ] > wrote: 

Not sure what you want to compute, but the dielectric constant of a 2D material is either zero or ill-defined, according to how you see it. Try for yourself what happens by doubling the interplanar spacing, which should not matter if you are interested in the properties of an isolated 2D sheet. SB 

-- 
Stefano Baroni, Trieste -- swift message written and sent on the go 

On 1 Jun 2019, at 12:53, Sabike Ghasemi < [ mailto:s.ghasemi at du.ac.ir | s.ghasemi at du.ac.ir ] > wrote: 

BQ_BEGIN

hi all, 
i did PHONONIC calculation and DYNMAT calculation for calculating of dielectric constant of a 2d material. my out file is: 

Program DYNMAT v.6.3MaX starts on 1Jun2019 at 20: 7:51 

This program is part of the open-source Quantum ESPRESSO suite 
for quantum simulation of materials; please cite 
"P. Giannozzi et al., J. Phys.:Condens. Matter [ callto:21 395502 (2009 | 21 395502 (2009 ] ); 
"P. Giannozzi et al., J. Phys.:Condens. Matter [ callto:29 465901 (2017 | 29 465901 (2017 ] ); 
URL [ http://www.quantum-espresso.org/ | http://www.quantum-espresso.org ] ", 
in publications or presentations arising from this work. More details at 
[ http://www.quantum-espresso.org/quote | http://www.quantum-espresso.org/quote ] 

Parallel version (MPI), running on 4 processors 

MPI processes distributed on 1 nodes 
R & G space division: proc/nbgrp/npool/nimage = 4 

Reading Dynamical Matrix from file ice.dynG 
...Force constants read 
...epsilon and Z* read 
A direction for q was not specified:TO-LO splitting will be absent 

Polarizability (A^3 units) 
multiply by 0.957978 for Clausius-Mossotti correction 
[ callto:8.324588 0.005349 | 8.324588    0.005349 ] 0.014641 
[ callto:0.005349 8.319854 | 0.005349    8.319854 ] 0.008335 
[ callto:0.014643 0.008337 | 0.014643    0.008337 ] 4.733133 

IR activities are in (D/A)^2/amu units 

# mode [cm-1] [THz] IR 
[ callto:1 68.10 2.0416 | 1     68.10    2.0416 ] 0.0390 
[ callto:2 92.11 2.7615 | 2     92.11    2.7615 ] 0.0437 
[ callto:3 105.83 3.1728 | 3    105.83    3.1728 ] 0.0170 
[ callto:4 118.67 3.5575 | 4    118.67    3.5575 ] 0.0073 
[ callto:5 143.19 4.2926 | 5    143.19    4.2926 ] 0.0184 
[ callto:6 174.06 5.2181 | 6    174.06    5.2181 ] 0.0166 
[ callto:7 188.29 5.6449 | 7    188.29    5.6449 ] 0.0220 
[ callto:8 197.18 5.9112 | 8    197.18    5.9112 ] 0.0728 
[ callto:9 210.77 6.3186 | 9    210.77    6.3186 ] 0.1032 
[ callto:10 222.12 6.6589 | 10    222.12    6.6589 ] 0.1143 
[ callto:11 242.57 7.2720 | 11    242.57    7.2720 ] 0.0639 
[ callto:12 259.72 7.7863 | 12    259.72    7.7863 ] 0.6321 
[ callto:13 284.43 8.5270 | 13    284.43    8.5270 ] 0.0361 
[ callto:14 344.19 10.3186 | 14    344.19   10.3186 ] 0.1235 
[ callto:15 349.74 10.4849 | 15    349.74   10.4849 ] 0.2905 
[ callto:16 401.58 12.0390 | 16    401.58   12.0390 ] 0.2049 
[ callto:17 459.16 13.7654 | 17    459.16   13.7654 ] 3.0010 
[ callto:18 485.68 14.5603 | 18    485.68   14.5603 ] 0.1163 
[ callto:19 512.01 15.3497 | 19    512.01   15.3497 ] 7.3524 
[ callto:20 547.15 16.4031 | 20    547.15   16.4031 ] 0.0176 
[ callto:21 572.56 17.1649 | 21    572.56   17.1649 ] 1.6482 
[ callto:22 578.65 17.3474 | 22    578.65   17.3474 ] 3.4530 
[ callto:23 655.06 19.6383 | 23    655.06   19.6383 ] 0.0721 
[ callto:24 669.05 20.0576 | 24    669.05   20.0576 ] 8.1208 
[ callto:25 1615.69 48.4370 | 25   1615.69   48.4370 ] 3.8476 
[ callto:26 1618.08 48.5088 | 26   1618.08   48.5088 ] 1.0009 
[ callto:27 1621.49 48.6109 | 27   1621.49   48.6109 ] 2.5108 
[ callto:28 1702.50 51.0397 | 28   1702.50   51.0397 ] 0.0050 
[ callto:29 3538.51 106.0819 | 29   3538.51  106.0819 ] 9.6552 
[ callto:30 3553.03 106.5171 | 30   3553.03  106.5171 ] 22.1032 
[ callto:31 3594.79 107.7691 | 31   3594.79  107.7691 ] 3.9027 
[ callto:32 3606.19 108.1109 | 32   3606.19  108.1109 ] 0.7098 
[ callto:33 3678.64 110.2830 | 33   3678.64  110.2830 ] 0.1321 
[ callto:34 3690.93 110.6514 | 34   3690.93  110.6514 ] 4.7531 
[ callto:35 3694.76 110.7662 | 35   3694.76  110.7662 ] 17.1649 
[ callto:36 3712.49 111.2976 | 36   3712.49  111.2976 ] 7.8939 

Electronic dielectric permittivity tensor (F/m units) 
[ callto:1.153734 0.000099 | 1.153734    0.000099 ] 0.000270 
[ callto:0.000099 1.153647 | 0.000099    1.153647 ] 0.000154 
[ callto:0.000270 0.000154 | 0.000270    0.000154 ] 1.087409 

... with zone-center polar mode contributions 
[ callto:1.319859 0.006043 | 1.319859    0.006043 ] 0.059567 
[ callto:0.006043 1.280091 | 0.006043    1.280091 ] 0.002674 
[ callto:0.059567 0.002674 | 0.059567    0.002674 ] 1.183898 

DYNMAT : 0.08s CPU 0.12s WALL 

This run was terminated on: 20: 7:51 1Jun2019 

=------------------------------------------------------------------------------= 
JOB DONE. 
=------------------------------------------------------------------------------= 

in my out file two dielectric tansors are calculated. the first is electronic part(infinite dielectric constant) and the second is total part(ionic and electronic partition). 
however,my question : why is non-diagonal elements nonzero? 
is my calculation wrong? 

BQ_BEGIN

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