<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Dear Emin, dear all: all my apologies! <DIV><BR class="khtml-block-placeholder"></DIV><DIV>Nicola was of course right, and I was WRONG! (011) IS indeed equivalent to (001), because the latter is equivalent to (-1,0,0) and the difference between (011) and (-100) is (111) which IS an FCC reciprocal-lattice vector. The coordinates of the K point are (3/4,3/4,0). With reference to the figure mentioned in the link below, K is the intersection among the planes x+y+z=3/2, z=0, and x=y, hence the above coordinates.<DIV><BR class="khtml-block-placeholder"></DIV><DIV>To come to your original question. Are the symmetries/degeneracies of the results what you expect? Can you make the input/output of your calculation accessible to us?</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Stefano</DIV><DIV><BR><DIV><DIV>On Dec 10, 2006, at 2:46 PM, e kb wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV>Thank you for your answer Stefano,</DIV> <DIV>Of course this explains the different frequencies,</DIV> <DIV>and that also means that I misunderstand the kpoints given in example 5,</DIV> <DIV>about band structure for an fcc,</DIV> <DIV>and Dr. Marzari's explanation to another QE user,</DIV> <DIV>who was confused like me.</DIV> <DIV><A href="http://www.democritos.it/pipermail/pw_forum/2006-June/004365.html">http://www.democritos.it/pipermail/pw_forum/2006-June/004365.html</A></DIV> <DIV> </DIV> <DIV>Thank you again,</DIV> <DIV>Emine Kucukbenli<BR><BR><B><I>Stefano Baroni <<A href="mailto:baroni@sissa.it">baroni@sissa.it</A>></I></B> wrote:</DIV> <BLOCKQUOTE class="replbq" style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Emine: (001) and (011) are *NOT* two "X" points in the FCC Brillouin zone. The difference between the second and the first (010) is *NOT* a reciprocal-space vector. If it was, X would also be, which you will agree it is not. As a matter of fact, (011) has its own nickname (it is called "K"). No surprise, therefore, that frequencies @K are different from frequencies @X. Are these arguments clear and convincing enough? Stefano <DIV><BR class="khtml-block-placeholder"> <DIV><BR> <DIV> <DIV>On Dec 9, 2006, at 11:10 PM, e kb wrote:</DIV><BR class="Apple-interchange-newline"> <BLOCKQUOTE type="cite"> <DIV>Dear QE users,</DIV> <DIV>I am performing phonon calculations for a zinc blende structure,</DIV> <DIV>I calculated the frequencies at high symmetry points, evaluating a single point at each time.</DIV> <DIV>So I followed the procedure of scf, nscf and ph.x calculation one by one for L(0.5 0.5 0.5) - Gamma - X(0,0,1) - X(0,1,1) points.</DIV> <DIV>In these calculations every parameter (else than q-vector in &phonon list in nscf calculation and phonon card for ph.x input of course) is kept fixed. </DIV> <DIV> </DIV> <DIV>Although I expect the frequencies at two X points - (0,0,1) and (0,1,1) - to be the same,</DIV> <DIV>the difference in TA modes' frequencies are around 30 cm-1, </DIV> <DIV>in the other ones, around 5 cm-1.</DIV> <DIV> </DIV> <DIV>I would like to attribute this to unconverged lattice parameters, cut off energies or thresholds etc. but what I do not understand is why the program treats these two points differently, although they should be equivalent. So I expect to see the same value for frequency at these points, even if it is wrong, highly negative, or sth else that it should not be.</DIV> <DIV> </DIV> <DIV>I will appreciate any answers.</DIV> <DIV>Thank you.</DIV> <DIV> </DIV> <DIV>Emine Kucukbenli</DIV> <DIV> </DIV> <DIV> </DIV> <DIV><BR class="khtml-block-placeholder"></DIV> <HR size="1"> Everyone is raving about <A href="http://us.rd.yahoo.com/evt=42297/*http://advision.webevents.yahoo.com/mailbeta">the all-new Yahoo! Mail beta.</A></BLOCKQUOTE></DIV><BR> <DIV><SPAN class="Apple-style-span" style="WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px 0px; orphans: 2; widows: 2; khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto"><SPAN class="Apple-style-span" style="WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px 0px; orphans: 2; widows: 2; khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto"><SPAN class="Apple-style-span" style="WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px 0px; orphans: 2; widows: 2; khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto"><SPAN class="Apple-style-span" style="WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px 0px; orphans: 2; widows: 2; khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto"><SPAN class="Apple-style-span" style="WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px 0px; orphans: 2; widows: 2; khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto"><SPAN class="Apple-style-span" style="WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px 0px; orphans: 2; widows: 2; khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto"><SPAN class="Apple-style-span" style="WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px 0px; orphans: 2; widows: 2; khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto"><SPAN class="Apple-style-span" style="WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px 0px; orphans: 2; widows: 2; khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto"><SPAN class="Apple-style-span" style="WORD-SPACING: 0px; FONT: 14px Helvetica; TEXT-TRANSFORM: none; COLOR: rgb(0,0,0); TEXT-INDENT: 0px; WHITE-SPACE: normal; LETTER-SPACING: normal; BORDER-COLLAPSE: separate; border-spacing: 0px 0px; orphans: 2; widows: 2; khtml-text-decorations-in-effect: none; apple-text-size-adjust: auto"> <DIV style="MARGIN: 0px"><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px">---</SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></FONT></DIV> <DIV style="MARGIN: 0px"><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px"><SPAN class="Apple-style-span" style="FONT-SIZE: 12px">Stefano Baroni - 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