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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