[Pw_forum] Information in dynamic matrix file
yin li
liyincumt at gmail.com
Wed Nov 4 10:28:15 CET 2015
Dear QE community,
I am exploring the information in Dynamic maxtrix file generated by ph.x.
But I could not find any manual regarding this issue. Could anybody kindly
explain what these data list below represent?
Thanks a lot!
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
1.07466683 0.00000000 -0.16730182 0.00000000 -0.04926243 0.00000000
-0.16730182 0.00000000 1.10179265 0.00000000 -0.05542029 0.00000000
-0.04926243 0.00000000 -0.05542029 0.00000000 1.20700817 0.00000000
1 2
-0.37755139 0.00000000 0.17915431 0.00000000 -0.20095726 0.00000000
0.17868283 0.00000000 -0.23320405 0.00000000 0.13215058 0.00000000
-0.20230280 0.00000000 0.13321771 0.00000000 -0.26289563 0.00000000
1 3
-0.17179557 0.00000000 0.13441601 0.00000000 0.08571657 0.00000000
0.13293113 0.00000000 -0.41158992 0.00000000 -0.19922723 0.00000000
0.08328019 0.00000000 -0.19511860 0.00000000 -0.24760863 0.00000000
1 4
-0.19054478 0.00000000 -0.06368942 0.00000000 0.16362799 0.00000000
-0.06363780 0.00000000 -0.17255474 0.00000000 0.14094233 0.00000000
0.16710905 0.00000000 0.14224464 0.00000000 -0.48066725 0.00000000
1 5
-0.22829308 0.00000000 -0.03613498 0.00000000 -0.02198949 0.00000000
-0.03248517 0.00000000 -0.19686259 0.00000000 -0.00129725 0.00000000
-0.02464242 0.00000000 -0.00333290 0.00000000 -0.18483931 0.00000000
1 6
-0.02209901 0.00000000 -0.02296935 0.00000000 -0.00927906 0.00000000
-0.02803117 0.00000000 -0.02319810 0.00000000 -0.00093520 0.00000000
0.03951334 0.00000000 0.04108241 0.00000000 0.01593447 0.00000000
1 7
0.01457363 0.00000000 0.00327345 0.00000000 -0.00037980 0.00000000
-0.05646495 0.00000000 -0.05195413 0.00000000 -0.01833404 0.00000000
-0.02963013 0.00000000 -0.02571105 0.00000000 -0.00568355 0.00000000
1 8
0.00174827 0.00000000 0.00016761 0.00000000 0.00022320 0.00000000
-0.00436852 0.00000000 0.00192891 0.00000000 0.00906532 0.00000000
-0.00211034 0.00000000 -0.00097771 0.00000000 0.00390967 0.00000000
1 9
-0.00765801 0.00000000 -0.00087022 0.00000000 -0.00340947 0.00000000
0.00180552 0.00000000 0.00113444 0.00000000 0.00341585 0.00000000
0.00705660 0.00000000 0.00196497 0.00000000 -0.00594159 0.00000000
1 10
-0.03536807 0.00000000 0.00701212 0.00000000 0.00844197 0.00000000
0.01096316 0.00000000 -0.00285696 0.00000000 0.00757721 0.00000000
0.00584809 0.00000000 0.00412215 0.00000000 -0.00676488 0.00000000
1 11
0.00034491 0.00000000 -0.00012285 0.00000000 -0.00065596 0.00000000
0.00291388 0.00000000 -0.00245063 0.00000000 -0.00326437 0.00000000
-0.00019857 0.00000000 0.00013317 0.00000000 -0.00087417 0.00000000
1 12
-0.00001857 0.00000000 0.00013777 0.00000000 -0.00138577 0.00000000
-0.00034682 0.00000000 0.00072021 0.00000000 -0.00264690 0.00000000
0.00005346 0.00000000 0.00037853 0.00000000 -0.00523714 0.00000000
1 13
-0.04601011 0.00000000 -0.04313615 0.00000000 -0.00516629 0.00000000
0.01307301 0.00000000 0.01628736 0.00000000 0.00084698 0.00000000
-0.03334999 0.00000000 -0.03225994 0.00000000 -0.00325953 0.00000000
1 14
0.00218184 0.00000000 0.00039370 0.00000000 0.00009926 0.00000000
-0.00072752 0.00000000 0.00443614 0.00000000 0.00175997 0.00000000
0.00116110 0.00000000 0.00230581 0.00000000 0.00095917 0.00000000
1 15
0.00082485 0.00000000 0.00460419 0.00000000 0.00181673 0.00000000
0.00650853 0.00000000 -0.00990775 0.00000000 -0.00735171 0.00000000
0.00363860 0.00000000 -0.00625121 0.00000000 -0.00241084 0.00000000
1 16
-0.00014039 0.00000000 -0.00006066 0.00000000 0.00068462 0.00000000
0.00011918 0.00000000 0.00002128 0.00000000 -0.00127319 0.00000000
-0.00108982 0.00000000 -0.00038226 0.00000000 0.00614725 0.00000000
1 17
0.00059995 0.00000000 -0.00036958 0.00000000 0.00058959 0.00000000
0.00036958 0.00000000 -0.00262660 0.00000000 -0.00150399 0.00000000
0.00058959 0.00000000 0.00150399 0.00000000 -0.00176657 0.00000000
1 18
-0.00076326 0.00000000 -0.00006720 0.00000000 0.00015244 0.00000000
0.00199601 0.00000000 0.00145891 0.00000000 0.00088620 0.00000000
0.00080153 0.00000000 0.00036349 0.00000000 0.00008604 0.00000000
1 19
0.00011268 0.00000000 0.00116290 0.00000000 -0.00033435 0.00000000
0.00151708 0.00000000 0.00367005 0.00000000 -0.00212030 0.00000000
-0.00132177 0.00000000 -0.00281108 0.00000000 0.00128774 0.00000000
1 20
-0.00010647 0.00000000 0.00005485 0.00000000 -0.00024571 0.00000000
-0.00067323 0.00000000 0.00085436 0.00000000 0.00166935 0.00000000
-0.00034399 0.00000000 0.00012317 0.00000000 0.00153983 0.00000000
1 21
-0.00202489 0.00000000 -0.00054930 0.00000000 0.00039546 0.00000000
0.00111758 0.00000000 0.00275931 0.00000000 0.00087242 0.00000000
0.00271596 0.00000000 0.00035616 0.00000000 -0.00061772 0.00000000
1 22
0.01347184 0.00000000 -0.00075011 0.00000000 0.00739173 0.00000000
-0.01596908 0.00000000 -0.00189513 0.00000000 -0.00926789 0.00000000
-0.01302727 0.00000000 -0.00134954 0.00000000 -0.00665414 0.00000000
1 23
-0.00287294 0.00000000 0.00029426 0.00000000 0.00066997 0.00000000
-0.00034109 0.00000000 -0.00232375 0.00000000 -0.00041184 0.00000000
0.00432230 0.00000000 0.00071061 0.00000000 -0.00059986 0.00000000
1 24
0.01189678 0.00000000 0.00620103 0.00000000 0.00469432 0.00000000
0.00700230 0.00000000 0.00643376 0.00000000 0.00509563 0.00000000
-0.01556914 0.00000000 -0.00930968 0.00000000 -0.00614558 0.00000000
1 25
-0.00611587 0.00000000 -0.00299178 0.00000000 -0.00663172 0.00000000
0.00208424 0.00000000 -0.00403033 0.00000000 0.00441006 0.00000000
0.00210060 0.00000000 -0.00076293 0.00000000 0.00574070 0.00000000
1 26
-0.01230980 0.00000000 0.01817854 0.00000000 0.00898817 0.00000000
0.02495731 0.00000000 -0.02122058 0.00000000 -0.01289544 0.00000000
0.01950794 0.00000000 -0.01810427 0.00000000 -0.00103645 0.00000000
1 27
-0.01334969 0.00000000 -0.01399084 0.00000000 0.01852753 0.00000000
-0.01365356 0.00000000 -0.00085879 0.00000000 0.01112222 0.00000000
0.03092003 0.00000000 0.02114000 0.00000000 -0.01974162 0.00000000
1 28
-0.00283645 0.00000000 -0.00269464 0.00000000 -0.00350622 0.00000000
-0.00200745 0.00000000 -0.00357796 0.00000000 -0.00159936 0.00000000
0.00299725 0.00000000 0.00290870 0.00000000 0.00435110 0.00000000
1 29
0.00004725 0.00000000 0.00004163 0.00000000 -0.00024976 0.00000000
-0.00003295 0.00000000 0.00022477 0.00000000 0.00019571 0.00000000
-0.00033407 0.00000000 -0.00013855 0.00000000 0.00051689 0.00000000
1 30
0.00003719 0.00000000 -0.00039923 0.00000000 -0.00023630 0.00000000
0.00000260 0.00000000 -0.00048321 0.00000000 -0.00030061 0.00000000
-0.00045613 0.00000000 0.00024861 0.00000000 -0.00002105 0.00000000
1 31
-0.00030641 0.00000000 -0.00022799 0.00000000 0.00052958 0.00000000
-0.00039738 0.00000000 -0.00056373 0.00000000 0.00004927 0.00000000
0.00020782 0.00000000 0.00031745 0.00000000 -0.00037377 0.00000000
1 32
-0.00024586 0.00000000 0.00021442 0.00000000 0.00180349 0.00000000
0.00088596 0.00000000 0.00096634 0.00000000 -0.00223101 0.00000000
0.00142012 0.00000000 -0.00044486 0.00000000 -0.00541365 0.00000000
------------------------------
Dr. Yin Li
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
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