<DIV>Dear Stefano , QE users,</DIV>  <DIV>Thank you for your interest,</DIV>  <DIV> </DIV>  <DIV>Here are the scf, nscf and ph.x input files respectively, for X(0,0,1).</DIV>  <DIV>For X(0,1,1) the scf file is the same, in nscf input I just changed the phonon namelist to (0.00 1.00 1.00) so not to make the mail longer and unreadable, I am skipping it and just adding ph.X input for X(0,1,1).</DIV>  <DIV> </DIV>  <DIV>I should note that this was a part of test calculations for the new pseudo for Indium that I recently generated using the 'atomic' code. The cut off energy that I used for these calculations (34 Ryd) is chosen to be enough to represent correct lattice constants, but still the pseudo and the value of cut off energy needs further examination. That is why I would not be surprised to see any discrepiencies in the frequencies.  But again, I could not understand the differences that occured for the same point.</DIV>  <DIV>With a verbose
 output I checked the phonon polarization vectors,</DIV>  <DIV>As far as I understand, the calculation is done for the same modes for the two points.</DIV>  <DIV> </DIV>  <DIV>I do not want to bother you with the whole output files,</DIV>  <DIV>if this is a very simple problem that an experienced/careful user can notice from the inputs,</DIV>  <DIV>otherwise I can attach the output files.</DIV>  <DIV> </DIV>  <DIV>Buona domenica,</DIV>  <DIV>Emine Kucukbenli</DIV>  <DIV>------------</DIV>  <DIV> &control<BR>    calculation = 'scf'<BR>    restart_mode='from_scratch',<BR>    prefix='34_vib',<BR>    tprnfor = .true.<BR>    pseudo_dir = '$PSEUDO_DIR' ,<BR>    etot_conv_thr = 1.0D-5<BR> /<BR> &system    <BR>    ibrav=  2,<BR>      celldm(1)=9.593140000<BR>    nat=  2,
 <BR>    ntyp= 2,<BR>    ecutwfc =34.0,<BR>    ecutrho =272.0,<BR>    occupations = 'smearing'<BR>    smearing = 'gaussian'<BR>    degauss = 0.004,<BR> /<BR> &electrons<BR>    mixing_mode = 'plain'<BR>    mixing_beta = 0.7 <BR> /<BR>ATOMIC_SPECIES<BR> In  114.818  In_us_2.upf<BR> N    14.0067 N.pbe-van_ak.UPF<BR>ATOMIC_POSITIONS { crystal }<BR> In 0.00000000000  0.00000000000   0.0000000000000 <BR> N  0.25000000000  0.25000000000   0.2500000000000<BR>K_POINTS { automatic }<BR> 8 8 8 0 0 0 <BR>------------</DIV>  <DIV> &control<BR>    calculation = 'phonon'<BR>    restart_mode='from_scratch',<BR>    prefix='34_vib',<BR>    tprnfor = .true.<BR>    pseudo_dir = '$PSEUDO_DIR'
 ,<BR>    etot_conv_thr = 1.0D-5<BR> /<BR> &system    <BR>    ibrav=  2,<BR>      celldm(1)=9.593140000<BR>    nat=  2, <BR>    ntyp= 2,<BR>    ecutwfc =34.0,<BR>    ecutrho =272.0,<BR>    occupations = 'smearing'<BR>    smearing = 'gaussian'<BR>    degauss = 0.004,<BR> /<BR> &electrons<BR>    mixing_mode = 'plain'<BR>    mixing_beta = 0.7 <BR> /<BR> &phonon<BR>  xqq(1) = .00, xqq(2) = .00, xqq(3) = 1.00<BR> /<BR>ATOMIC_SPECIES<BR> In  114.818  In_us_2.upf<BR> N    14.0067 N.pbe-van_ak.UPF<BR>ATOMIC_POSITIONS { crystal }<BR> In 0.00000000000  0.00000000000   0.0000000000000 <BR> N  0.25000000000  0.25000000000  
 0.2500000000000<BR>K_POINTS { automatic }<BR> 8 8 8 0 0 0 <BR>-------------------------</DIV>  <DIV><BR> &inputph<BR>  tr2_ph=1.0d-14,<BR>  amass(1)=114.818,<BR>  amass(2)=14.0067,<BR>  prefix='34_vib',<BR>  fildyn='34_vib.dyn',<BR> /<BR>0.00 0.00 1.00<BR>--------------------------------<BR></DIV>  <DIV><B><I></I></B> </DIV>  <DIV> &inputph<BR>  tr2_ph=1.0d-14,<BR>  amass(1)=114.818,<BR>  amass(2)=14.0067,<BR>  prefix='34_vib',<BR>  fildyn='34_vib.dyn',<BR> /<BR>0.00 1.00 1.00<BR>----------------------------------</DIV>  <DIV>X(0,0,1)</DIV>  <DIV>     omega( 1) =       3.163928 [THz] =     105.537987 [cm-1]<BR>     omega( 2) =       3.163928 [THz] =     105.537987 [cm-1]<BR>     omega( 3) =      
 6.030058 [THz] =     201.142433 [cm-1]<BR>     omega( 4) =      14.775784 [THz] =     492.870383 [cm-1]<BR>     omega( 5) =      14.775784 [THz] =     492.870383 [cm-1]<BR>     omega( 6) =      16.372030 [THz] =     546.115769 [cm-1]<BR>X(0,1,1)</DIV>  <DIV>     omega( 1) =       2.153190 [THz] =      71.823161 [cm-1]<BR>     omega( 2) =       2.153190 [THz] =      71.823161 [cm-1]<BR>     omega( 3) =       6.239891 [THz] =     208.141736 [cm-1]<BR>     omega( 4) =      14.879198 [THz]
 =     496.319913 [cm-1]<BR>     omega( 5) =      14.879198 [THz] =     496.319913 [cm-1]<BR>     omega( 6) =      16.354833 [THz] =     545.542147 [cm-1]<BR>----------------------------------</DIV>  <DIV><B><I></I></B> </DIV>  <DIV><B><I>Stefano Baroni <baroni@sissa.it></I></B> wrote:</DIV>  <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">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;
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 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</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"><BR class=khtml-block-placeholder></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">Please, if possible, don't</SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></FONT><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><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">send me MS Word or PowerPoint attachments</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">Why? See:</SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></FONT><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><A href="http://www.gnu.org/philosophy/no-word-attachments.html"><FONT class=Apple-style-span color=#0023e9 size=3><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233); khtml-text-decorations-in-effect: underline"><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233); khtml-text-decorations-in-effect: underline"><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233); khtml-text-decorations-in-effect: underline"><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233);
 khtml-text-decorations-in-effect: underline"><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233); khtml-text-decorations-in-effect: underline"><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233); khtml-text-decorations-in-effect: underline"><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233); khtml-text-decorations-in-effect: underline"><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233); khtml-text-decorations-in-effect: underline"><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233); khtml-text-decorations-in-effect: underline">http://www.gnu.org/philosophy/no-word-attachments.html</SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></FONT></A></DIV>  <DIV><BR class=khtml-block-placeholder></DIV><BR class=Apple-interchange-newline></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></DIV><BR></DIV></DIV></BLOCKQUOTE><BR>  <DIV><BR
 class=khtml-block-placeholder></DIV>  <HR SIZE=1>  Check out <A href="http://us.rd.yahoo.com/evt=43257/*http://advision.webevents.yahoo.com/mailbeta">the all-new Yahoo! Mail beta</A> - Fire up a more powerful email and get things done faster.</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">  <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></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">Stefano Baroni - SISSA</SPAN></SPAN></SPAN></FONT><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></SPAN></SPAN></FONT><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></SPAN></SPAN></FONT><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></SPAN></SPAN></FONT><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">DEMOCRITOS National Simulation Center - Trieste</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">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</SPAN></SPAN></SPAN></FONT></DIV>  <DIV style="MIN-HEIGHT: 14px; MARGIN: 0px; FONT: 12px Helvetica"><BR style="FONT-SIZE: 12px"></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">Please, if possible, don't</SPAN></SPAN></SPAN></FONT><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></SPAN></SPAN></FONT><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">send me MS Word or PowerPoint
 attachments</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">Why? See:</SPAN></SPAN></SPAN></FONT><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></SPAN></SPAN></FONT><A href="http://www.gnu.org/philosophy/no-word-attachments.html"><FONT class=Apple-style-span color=#0023e9 size=3><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233); khtml-text-decorations-in-effect: underline"><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233); khtml-text-decorations-in-effect: underline"><SPAN class=Apple-style-span style="FONT-SIZE: 12px; COLOR: rgb(0,35,233);
 khtml-text-decorations-in-effect: underline">http://www.gnu.org/philosophy/no-word-attachments.html</SPAN></SPAN></SPAN></FONT></A></DIV>  <DIV><BR class=khtml-block-placeholder></DIV><BR class=Apple-interchange-newline></SPAN></SPAN></SPAN></DIV><BR></DIV></DIV></BLOCKQUOTE><BR><p>

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