<div dir="ltr"><div dir="ltr">I don't think weights are different; one set is normalized, one set is not, but weights are automatically normalized inside the code<br></div><div><br></div><div>Paolo<br></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Mar 14, 2019 at 7:14 PM Arena Konta <<a href="mailto:qe6user@gmail.com">qe6user@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Professors Paolo and and Hari,<br>
 <br>
I appreciate your both help. However, I am still a little bit confused which weights should I chose for lambda.x file. For example:<br>
 <br>
bravais-lattice index    =           7<br>
    lattice parameter (alat) =      7.9506 a.u.<br>
    unit-cell volume         =    591.7416 (a.u.)^3<br>
       <br>
    celldm(1)=  7.950626 celldm(2)=  0.000000 celldm(3)=  2.354822<br>
    celldm(4)=  0.000000 celldm(5)=  0.000000 celldm(6)=  0.000000<br>
 <br>
scf calculations on the mesh 4x4x4 give me:<br>
 <br>
number of k points=Â Â Â 13Â Marzari-Vanderbilt smearing, width (Ry)=Â 0.0200<br>
                      cart. coord. in units 2pi/alat<br>
       k(   1) = (  0.0000000  0.0000000  0.0000000), wk =  0.0312500 = 2<br>
       k(   2) = ( -0.2500000  0.0000000  0.1061651), wk =  0.2500000 = 16<br>
       k(   3) = (  0.5000000  0.0000000 -0.2123303), wk =  0.1250000 = 8<br>
       k(   4) = ( -0.2500000  0.2500000  0.2123303), wk =  0.2500000 = 16<br>
       k(   5) = (  0.5000000  0.2500000 -0.1061651), wk =  0.5000000 = 32<br>
       k(   6) = (  0.2500000  0.2500000  0.0000000), wk =  0.1250000 = 8<br>
       k(   7) = (  0.5000000 -0.5000000 -0.4246605), wk =  0.0625000 = 4<br>
       k(   8) = (  0.0000000  0.0000000  0.2123303), wk =  0.0625000 = 4<br>
       k(   9) = (  0.7500000  0.0000000 -0.1061651), wk =  0.2500000 = 16<br>
       k(  10) = (  0.5000000  0.0000000  0.0000000), wk =  0.1250000 = 8<br>
       k(  11) = (  0.7500000 -0.7500000 -0.4246605), wk =  0.1250000 = 8<br>
       k(  12) = (  0.5000000 -0.5000000 -0.2123303), wk =  0.0625000 = 4<br>
       k(  13) = (  0.0000000  0.0000000 -0.4246605), wk =  0.0312500 = 2<br>
(there is no inversion in crystal structure)<br>
 <br>
ph.x calculations are following:Â Â Â Â Â Â Â <br>
       <br>
      Dynamical matrices for ( 4, 4, 4) uniform grid of q-points<br>
    ( 13q-points):<br>
      N        xq(1)        xq(2)        xq(3)<br>
      1  0.000000000  0.000000000  0.000000000<br>
      2 -0.250000000  0.000000000  0.106165127<br>
      3  0.500000000 -0.000000000 -0.212330253<br>
      4 -0.250000000  0.250000000  0.212330253<br>
      5  0.500000000  0.250000000 -0.106165127<br>
      6  0.250000000  0.250000000  0.000000000<br>
      7  0.500000000 -0.500000000 -0.424660507<br>
      8  0.000000000  0.000000000  0.212330253<br>
      9  0.750000000 -0.000000000 -0.106165127<br>
     10  0.500000000 -0.000000000  0.000000000<br>
     11  0.750000000 -0.750000000 -0.424660507<br>
     12  0.500000000 -0.500000000 -0.212330253<br>
     13  0.000000000 -0.000000000 -0.424660507<br>
 <br>
Therefore, we can say that both q- and k-meshes are "exactly" the same in scf and ph calculations. However, when I generate k-mesh using kpoints.x, the set is equivalent, but the weights and order are different:<br>
 <br>
     <br>
     <br>
     ***************************************************<br>
    *                                                *<br>
    *      Welcome to the special points world!     *<br>
    *________________________________________________ *<br>
    *   1 = cubic p (sc )     8 = orthor p (so )   *<br>
    *   2 = cubic f (fcc)     9 = orthor base-cent. *<br>
    *   3 = cubic i (bcc)    10 = orthor face-cent. *<br>
    *   4 = hex & trig p     11 = orthor body-cent. *<br>
    *   5 = trigonal  r     12 = monoclinic p    *<br>
    *   6 = tetrag p (st )   13 = monocl base-cent. *<br>
    *   7 = tetrag i (bct)   14 = triclinic  p    *<br>
    ***************************************************<br>
 <br>
    bravais lattice >> 7<br>
    filout [mesh_k] >> TEST<br>
    enter celldm(3) >> 2.35482<br>
    mesh: n1 n2 n3  >> 4 4 4<br>
    mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0<br>
    write all k? [f] >><br>
 <br>
    # of k-points  ==   13 of   64<br>
 <br>
     <br>
    13<br>
   1  0.0000000 0.0000000 0.0000000  1.00<br>
   2  0.2500000 -0.2500000 0.0000000  4.00<br>
   3  0.5000000 -0.5000000 0.0000000  2.00<br>
   4  0.0000000 0.2500000 0.1061652  8.00<br>
   5  0.5000000 -0.2500000 0.1061652 16.00<br>
   6  0.0000000 0.5000000 0.2123305  4.00<br>
   7  0.2500000 0.2500000 0.2123305  8.00<br>
   8  0.0000000 0.0000000 0.2123305  2.00<br>
   9  0.5000000 -0.5000000 0.2123305  2.00<br>
  10  0.0000000 0.2500000 0.3184957  8.00<br>
  11  0.0000000 0.5000000 0.4246609  4.00<br>
  12  0.2500000 0.2500000 0.4246609  4.00<br>
  13  0.0000000 0.0000000 0.4246609  1.00<br>
   <br>
Which weights should I use in my el-ph calculations?<br>
   <br>
<br>
--Â <br>
with regards<br>
 <br>
Arena Konta<br>
The Institute of Thermophysics in Novosibirsk Scientific Center<br>
<br>
 <br>
<br>
<br>
<br>
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