[QE-users] dilectric constant

Sat Jun 1 19:53:02 CEST 2019

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? 
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