<div dir="ltr"><div><div>This should be the piece of code that writes the dynamical matrix:<br><br> do na = 1, nat<br> do nb = 1, nat<br> write (iudyn, '(2i5)') na, nb<br> do icar = 1, 3<br> write (iudyn, '(3(2f12.8,2x))') (phi(icar,jcar,na,nb), jcar=1,3)<br> enddo<br> enddo<br> enddo do na = 1, nat<br><br></div>phi(i,j,na,nb) (complex) is the dynamical matrix (i,j cartesian axis, na,nb atoms)<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Nov 4, 2015 at 10:28 AM, yin li <span dir="ltr"><<a href="mailto:liyincumt@gmail.com" target="_blank">liyincumt@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear QE community,<br><br></div>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?<br><br></div>Thanks a lot!<br><div><div><div><div><div><br><br><br clear="all"> Dynamical Matrix in cartesian axes<br><br> q = ( 0.000000000 0.000000000 0.000000000 ) <br><br> 1 1<br> 1.07466683 0.00000000 -0.16730182 0.00000000 -0.04926243 0.00000000<br> -0.16730182 0.00000000 1.10179265 0.00000000 -0.05542029 0.00000000<br> -0.04926243 0.00000000 -0.05542029 0.00000000 1.20700817 0.00000000<br> 1 2<br> -0.37755139 0.00000000 0.17915431 0.00000000 -0.20095726 0.00000000<br> 0.17868283 0.00000000 -0.23320405 0.00000000 0.13215058 0.00000000<br> -0.20230280 0.00000000 0.13321771 0.00000000 -0.26289563 0.00000000<br> 1 3<br> -0.17179557 0.00000000 0.13441601 0.00000000 0.08571657 0.00000000<br> 0.13293113 0.00000000 -0.41158992 0.00000000 -0.19922723 0.00000000<br> 0.08328019 0.00000000 -0.19511860 0.00000000 -0.24760863 0.00000000<br> 1 4<br> -0.19054478 0.00000000 -0.06368942 0.00000000 0.16362799 0.00000000<br> -0.06363780 0.00000000 -0.17255474 0.00000000 0.14094233 0.00000000<br> 0.16710905 0.00000000 0.14224464 0.00000000 -0.48066725 0.00000000<br> 1 5<br> -0.22829308 0.00000000 -0.03613498 0.00000000 -0.02198949 0.00000000<br> -0.03248517 0.00000000 -0.19686259 0.00000000 -0.00129725 0.00000000<br> -0.02464242 0.00000000 -0.00333290 0.00000000 -0.18483931 0.00000000<br> 1 6<br> -0.02209901 0.00000000 -0.02296935 0.00000000 -0.00927906 0.00000000<br> -0.02803117 0.00000000 -0.02319810 0.00000000 -0.00093520 0.00000000<br> 0.03951334 0.00000000 0.04108241 0.00000000 0.01593447 0.00000000<br> 1 7<br> 0.01457363 0.00000000 0.00327345 0.00000000 -0.00037980 0.00000000<br> -0.05646495 0.00000000 -0.05195413 0.00000000 -0.01833404 0.00000000<br> -0.02963013 0.00000000 -0.02571105 0.00000000 -0.00568355 0.00000000<br> 1 8<br> 0.00174827 0.00000000 0.00016761 0.00000000 0.00022320 0.00000000<br> -0.00436852 0.00000000 0.00192891 0.00000000 0.00906532 0.00000000<br> -0.00211034 0.00000000 -0.00097771 0.00000000 0.00390967 0.00000000<br> 1 9<br> -0.00765801 0.00000000 -0.00087022 0.00000000 -0.00340947 0.00000000<br> 0.00180552 0.00000000 0.00113444 0.00000000 0.00341585 0.00000000<br> 0.00705660 0.00000000 0.00196497 0.00000000 -0.00594159 0.00000000<br> 1 10<br> -0.03536807 0.00000000 0.00701212 0.00000000 0.00844197 0.00000000<br> 0.01096316 0.00000000 -0.00285696 0.00000000 0.00757721 0.00000000<br> 0.00584809 0.00000000 0.00412215 0.00000000 -0.00676488 0.00000000<br> 1 11<br> 0.00034491 0.00000000 -0.00012285 0.00000000 -0.00065596 0.00000000<br> 0.00291388 0.00000000 -0.00245063 0.00000000 -0.00326437 0.00000000<br> -0.00019857 0.00000000 0.00013317 0.00000000 -0.00087417 0.00000000<br> 1 12<br> -0.00001857 0.00000000 0.00013777 0.00000000 -0.00138577 0.00000000<br> -0.00034682 0.00000000 0.00072021 0.00000000 -0.00264690 0.00000000<br> 0.00005346 0.00000000 0.00037853 0.00000000 -0.00523714 0.00000000<br> 1 13<br> -0.04601011 0.00000000 -0.04313615 0.00000000 -0.00516629 0.00000000<br> 0.01307301 0.00000000 0.01628736 0.00000000 0.00084698 0.00000000<br> -0.03334999 0.00000000 -0.03225994 0.00000000 -0.00325953 0.00000000<br> 1 14<br> 0.00218184 0.00000000 0.00039370 0.00000000 0.00009926 0.00000000<br> -0.00072752 0.00000000 0.00443614 0.00000000 0.00175997 0.00000000<br> 0.00116110 0.00000000 0.00230581 0.00000000 0.00095917 0.00000000<br> 1 15<br> 0.00082485 0.00000000 0.00460419 0.00000000 0.00181673 0.00000000<br> 0.00650853 0.00000000 -0.00990775 0.00000000 -0.00735171 0.00000000<br> 0.00363860 0.00000000 -0.00625121 0.00000000 -0.00241084 0.00000000<br> 1 16<br> -0.00014039 0.00000000 -0.00006066 0.00000000 0.00068462 0.00000000<br> 0.00011918 0.00000000 0.00002128 0.00000000 -0.00127319 0.00000000<br> -0.00108982 0.00000000 -0.00038226 0.00000000 0.00614725 0.00000000<br> 1 17<br> 0.00059995 0.00000000 -0.00036958 0.00000000 0.00058959 0.00000000<br> 0.00036958 0.00000000 -0.00262660 0.00000000 -0.00150399 0.00000000<br> 0.00058959 0.00000000 0.00150399 0.00000000 -0.00176657 0.00000000<br> 1 18<br> -0.00076326 0.00000000 -0.00006720 0.00000000 0.00015244 0.00000000<br> 0.00199601 0.00000000 0.00145891 0.00000000 0.00088620 0.00000000<br> 0.00080153 0.00000000 0.00036349 0.00000000 0.00008604 0.00000000<br> 1 19<br> 0.00011268 0.00000000 0.00116290 0.00000000 -0.00033435 0.00000000<br> 0.00151708 0.00000000 0.00367005 0.00000000 -0.00212030 0.00000000<br> -0.00132177 0.00000000 -0.00281108 0.00000000 0.00128774 0.00000000<br> 1 20<br> -0.00010647 0.00000000 0.00005485 0.00000000 -0.00024571 0.00000000<br> -0.00067323 0.00000000 0.00085436 0.00000000 0.00166935 0.00000000<br> -0.00034399 0.00000000 0.00012317 0.00000000 0.00153983 0.00000000<br> 1 21<br> -0.00202489 0.00000000 -0.00054930 0.00000000 0.00039546 0.00000000<br> 0.00111758 0.00000000 0.00275931 0.00000000 0.00087242 0.00000000<br> 0.00271596 0.00000000 0.00035616 0.00000000 -0.00061772 0.00000000<br> 1 22<br> 0.01347184 0.00000000 -0.00075011 0.00000000 0.00739173 0.00000000<br> -0.01596908 0.00000000 -0.00189513 0.00000000 -0.00926789 0.00000000<br> -0.01302727 0.00000000 -0.00134954 0.00000000 -0.00665414 0.00000000<br> 1 23<br> -0.00287294 0.00000000 0.00029426 0.00000000 0.00066997 0.00000000<br> -0.00034109 0.00000000 -0.00232375 0.00000000 -0.00041184 0.00000000<br> 0.00432230 0.00000000 0.00071061 0.00000000 -0.00059986 0.00000000<br> 1 24<br> 0.01189678 0.00000000 0.00620103 0.00000000 0.00469432 0.00000000<br> 0.00700230 0.00000000 0.00643376 0.00000000 0.00509563 0.00000000<br> -0.01556914 0.00000000 -0.00930968 0.00000000 -0.00614558 0.00000000<br> 1 25<br> -0.00611587 0.00000000 -0.00299178 0.00000000 -0.00663172 0.00000000<br> 0.00208424 0.00000000 -0.00403033 0.00000000 0.00441006 0.00000000<br> 0.00210060 0.00000000 -0.00076293 0.00000000 0.00574070 0.00000000<br> 1 26<br> -0.01230980 0.00000000 0.01817854 0.00000000 0.00898817 0.00000000<br> 0.02495731 0.00000000 -0.02122058 0.00000000 -0.01289544 0.00000000<br> 0.01950794 0.00000000 -0.01810427 0.00000000 -0.00103645 0.00000000<br> 1 27<br> -0.01334969 0.00000000 -0.01399084 0.00000000 0.01852753 0.00000000<br> -0.01365356 0.00000000 -0.00085879 0.00000000 0.01112222 0.00000000<br> 0.03092003 0.00000000 0.02114000 0.00000000 -0.01974162 0.00000000<br> 1 28<br> -0.00283645 0.00000000 -0.00269464 0.00000000 -0.00350622 0.00000000<br> -0.00200745 0.00000000 -0.00357796 0.00000000 -0.00159936 0.00000000<br> 0.00299725 0.00000000 0.00290870 0.00000000 0.00435110 0.00000000<br> 1 29<br> 0.00004725 0.00000000 0.00004163 0.00000000 -0.00024976 0.00000000<br> -0.00003295 0.00000000 0.00022477 0.00000000 0.00019571 0.00000000<br> -0.00033407 0.00000000 -0.00013855 0.00000000 0.00051689 0.00000000<br> 1 30<br> 0.00003719 0.00000000 -0.00039923 0.00000000 -0.00023630 0.00000000<br> 0.00000260 0.00000000 -0.00048321 0.00000000 -0.00030061 0.00000000<br> -0.00045613 0.00000000 0.00024861 0.00000000 -0.00002105 0.00000000<br> 1 31<br> -0.00030641 0.00000000 -0.00022799 0.00000000 0.00052958 0.00000000<br> -0.00039738 0.00000000 -0.00056373 0.00000000 0.00004927 0.00000000<br> 0.00020782 0.00000000 0.00031745 0.00000000 -0.00037377 0.00000000<br> 1 32<br> -0.00024586 0.00000000 0.00021442 0.00000000 0.00180349 0.00000000<br> 0.00088596 0.00000000 0.00096634 0.00000000 -0.00223101 0.00000000<br> 0.00142012 0.00000000 -0.00044486 0.00000000 -0.00541365 0.00000000<br><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><font size="2"><hr style="width:210px;min-height:1px" size="1" color="#b5c4df" align="left">
</font><span style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">Dr. Yin Li </span><br style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px"><span style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">Department of Biophysics,Medical School, University of Pecs,</span><br style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px"><span style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">No.12 Szigeti Street, Pecs, H-7624, HUNGARY</span><br style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px"><span style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">Phone: <a href="tel:%2B36-72-535271" value="+3672535271" target="_blank">+36-72-535271</a>/36271</span><font size="2"><br></font></div></div></div></div></div></div></div>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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