[Pw_forum] Information in dynamic matrix file
Paolo Giannozzi
p.giannozzi at gmail.com
Thu Nov 5 22:30:07 CET 2015
This should be the piece of code that writes the dynamical matrix:
do na = 1, nat
do nb = 1, nat
write (iudyn, '(2i5)') na, nb
do icar = 1, 3
write (iudyn, '(3(2f12.8,2x))') (phi(icar,jcar,na,nb), jcar=1,3)
enddo
enddo
enddo do na = 1, nat
phi(i,j,na,nb) (complex) is the dynamical matrix (i,j cartesian axis, na,nb
atoms)
Paolo
On Wed, Nov 4, 2015 at 10:28 AM, yin li <liyincumt at gmail.com> wrote:
> 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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