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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>To the Forum, I’m sure my inquiry will wind up on the doorstep of Eyvaz, so I’ll address this directly to him shortly.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>But firstly, let me echo Stephano’s New Year’s Greeting...it could not have been put more eloquently...unless it had been in Italian! In fact, I think we can all celebrate again in another two weeks on the occassion of the “old Russian New Year’s.” <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I, too, am a fan of Jean Piaget, and one my favorite quotes (in English) is, “Scientific knowledge is in perpetual evolution; it finds itself changed from one day to the next.” The Democritos movement is at the forefront of such evolution worldwide, and, in fact, imho, thus deserves the Peace Prize much more than the recipient two years ago.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>OK...to business. Eyvaz, <o:p></o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span style='mso-list:Ignore'>1)<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Thanks very much for creating PlotPhon. It’s a great contribution to the “QE toolbox.”<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span style='mso-list:Ignore'>2)<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Could you supply us the input files for pw.x and ph.x that created the output for q2r.x to process into the *.fc files for the “three examples?”<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span style='mso-list:Ignore'>3)<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>In particular, and especially, for AL_FCC and Al444.fc. I typically use the Al parameters of Example 07 and the *.fc files don’t match, even when I use your value of the lattice constant. (Ex07 uses a lattice constant of 7.50 au, and PlotPhon uses 7.653 (??), while I usually use 4.050 (Ang))<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span style='mso-list:Ignore'>4)<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Now for a question likely very naive...<o:p></o:p></p><p class=MsoListParagraph style='margin-left:1.0in;text-indent:-.25in;mso-list:l0 level2 lfo2'><![if !supportLists]><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Al444.fc contains something like 584 permutations on “interatomic force constants,” indexed according the 4x4x4 MP input. It seems to me that there are (perhaps) two different nearest-neighbor Al-Al distances in the fcc unit cell, so...<o:p></o:p></p><p class=MsoListParagraph style='margin-left:1.0in;text-indent:-.25in;mso-list:l0 level2 lfo2'><![if !supportLists]><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Is there a simple way to relate the *.fc output into pairwise “interatomic force constants?”<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>OK...Otro vez, Feliz Anyo Nuevo a los Todos y mucho mas in el Futuro.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-list:Ignore'>-<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Paul Grant<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-list:Ignore'>-<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Senior Life Fellow, American Physical Society<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-list:Ignore'>-<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]><a href="mailto:w2agz@w2agz.com">w2agz@w2agz.com</a><o:p></o:p></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-list:Ignore'>-<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]><a href="http://www.w2agz.com">www.w2agz.com</a><o:p></o:p></p><p class=MsoListParagraph><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>