Hi all, I am doing a phonon calculation of a trigonal system with SG 164. I noticed that the order of the k (q) points printed from pw.x and ph.x is different for the same k (q) grids.
my inputs/outputs are as the following: *pw.x input * *ph.x input* K_POINTS {automatic} ldisp = .true. 6 6 4 0 0 0 nq1 = 6, nq2 = 6, nq3 = 4 *pw.x output* number of k points= 24 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1707981), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 -0.3415962), wk = 0.0138889 k( 4) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0833333 k( 5) = ( 0.0000000 0.1924501 0.1707981), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3415962), wk = 0.0833333 k( 7) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0833333 k( 8) = ( 0.0000000 0.3849002 0.1707981), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3415962), wk = 0.0833333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5773503 0.1707981), wk = 0.0833333 k( 12) = ( 0.0000000 -0.5773503 -0.3415962), wk = 0.0416667 k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0833333 k( 14) = ( 0.1666667 0.2886751 0.1707981), wk = 0.1666667 k( 15) = ( 0.1666667 0.2886751 -0.3415962), wk = 0.0833333 k( 16) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1666667 k( 17) = ( 0.1666667 0.4811252 0.1707981), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3415962), wk = 0.1666667 k( 19) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778 k( 20) = ( 0.3333333 0.5773503 0.1707981), wk = 0.0555556 k( 21) = ( 0.3333333 0.5773503 -0.3415962), wk = 0.0277778 k( 22) = ( 0.0000000 0.1924501 -0.1707981), wk = 0.0833333 k( 23) = ( 0.0000000 0.3849002 -0.1707981), wk = 0.0833333 k( 24) = ( -0.1666667 0.4811252 -0.1707981), wk = 0.1666667 *ph.x output* Dynamical matrices for ( 6, 6, 4) uniform grid of q-points ( 24 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 0.170798095 3 0.000000000 0.000000000 -0.341596190 4 0.000000000 0.192450090 0.000000000 5 0.000000000 0.192450090 0.170798095 6 0.000000000 0.192450090 -0.341596190 7 0.000000000 0.192450090 -0.170798095 8 0.000000000 0.384900179 0.000000000 9 0.000000000 0.384900179 0.170798095 10 0.000000000 0.384900179 -0.341596190 11 0.000000000 0.384900179 -0.170798095 12 0.000000000 -0.577350269 0.000000000 13 0.000000000 -0.577350269 0.170798095 14 0.000000000 -0.577350269 -0.341596190 15 0.166666667 0.288675135 0.000000000 16 0.166666667 0.288675135 0.170798095 17 0.166666667 0.288675135 -0.341596190 18 0.166666667 0.481125224 0.000000000 19 0.166666667 0.481125224 0.170798095 20 0.166666667 0.481125224 -0.341596190 21 0.166666667 0.481125224 -0.170798095 22 0.333333333 0.577350269 0.000000000 23 0.333333333 0.577350269 0.170798095 24 0.333333333 0.577350269 -0.341596190 For example, you can see the 7th point from pw.x is the 8th point from ph.x and so on. Any suggestions and explanations are highly appreciated. Sincerely, Hari Paudyal
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