I don't think weights are different; one set is normalized, one set is not, but weights are automatically normalized inside the code
Paolo On Thu, Mar 14, 2019 at 7:14 PM Arena Konta <qe6u...@gmail.com> wrote: > Dear Professors Paolo and and Hari, > > I appreciate your both help. However, I am still a little bit confused > which weights should I chose for lambda.x file. For example: > > bravais-lattice index = 7 > lattice parameter (alat) = 7.9506 a.u. > unit-cell volume = 591.7416 (a.u.)^3 > > celldm(1)= 7.950626 celldm(2)= 0.000000 celldm(3)= 2.354822 > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 > > scf calculations on the mesh 4x4x4 give me: > > number of k points= 13 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 > cart. coord. in units 2pi/alat > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = > 0.0312500 = 2 > k( 2) = ( -0.2500000 0.0000000 0.1061651), wk = > 0.2500000 = 16 > k( 3) = ( 0.5000000 0.0000000 -0.2123303), wk = > 0.1250000 = 8 > k( 4) = ( -0.2500000 0.2500000 0.2123303), wk = > 0.2500000 = 16 > k( 5) = ( 0.5000000 0.2500000 -0.1061651), wk = > 0.5000000 = 32 > k( 6) = ( 0.2500000 0.2500000 0.0000000), wk = > 0.1250000 = 8 > k( 7) = ( 0.5000000 -0.5000000 -0.4246605), wk = > 0.0625000 = 4 > k( 8) = ( 0.0000000 0.0000000 0.2123303), wk = > 0.0625000 = 4 > k( 9) = ( 0.7500000 0.0000000 -0.1061651), wk = > 0.2500000 = 16 > k( 10) = ( 0.5000000 0.0000000 0.0000000), wk = > 0.1250000 = 8 > k( 11) = ( 0.7500000 -0.7500000 -0.4246605), wk = > 0.1250000 = 8 > k( 12) = ( 0.5000000 -0.5000000 -0.2123303), wk = > 0.0625000 = 4 > k( 13) = ( 0.0000000 0.0000000 -0.4246605), wk = > 0.0312500 = 2 > (there is no inversion in crystal structure) > > ph.x calculations are following: > > Dynamical matrices for ( 4, 4, 4) uniform grid of q-points > ( 13q-points): > N xq(1) xq(2) xq(3) > 1 0.000000000 0.000000000 0.000000000 > 2 -0.250000000 0.000000000 0.106165127 > 3 0.500000000 -0.000000000 -0.212330253 > 4 -0.250000000 0.250000000 0.212330253 > 5 0.500000000 0.250000000 -0.106165127 > 6 0.250000000 0.250000000 0.000000000 > 7 0.500000000 -0.500000000 -0.424660507 > 8 0.000000000 0.000000000 0.212330253 > 9 0.750000000 -0.000000000 -0.106165127 > 10 0.500000000 -0.000000000 0.000000000 > 11 0.750000000 -0.750000000 -0.424660507 > 12 0.500000000 -0.500000000 -0.212330253 > 13 0.000000000 -0.000000000 -0.424660507 > > 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: > > > > *************************************************** > * * > * Welcome to the special points world! * > *________________________________________________ * > * 1 = cubic p (sc ) 8 = orthor p (so ) * > * 2 = cubic f (fcc) 9 = orthor base-cent. * > * 3 = cubic i (bcc) 10 = orthor face-cent. * > * 4 = hex & trig p 11 = orthor body-cent. * > * 5 = trigonal r 12 = monoclinic p * > * 6 = tetrag p (st ) 13 = monocl base-cent. * > * 7 = tetrag i (bct) 14 = triclinic p * > *************************************************** > > bravais lattice >> 7 > filout [mesh_k] >> TEST > enter celldm(3) >> 2.35482 > mesh: n1 n2 n3 >> 4 4 4 > mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0 > write all k? [f] >> > > # of k-points == 13 of 64 > > > 13 > 1 0.0000000 0.0000000 0.0000000 1.00 > 2 0.2500000 -0.2500000 0.0000000 4.00 > 3 0.5000000 -0.5000000 0.0000000 2.00 > 4 0.0000000 0.2500000 0.1061652 8.00 > 5 0.5000000 -0.2500000 0.1061652 16.00 > 6 0.0000000 0.5000000 0.2123305 4.00 > 7 0.2500000 0.2500000 0.2123305 8.00 > 8 0.0000000 0.0000000 0.2123305 2.00 > 9 0.5000000 -0.5000000 0.2123305 2.00 > 10 0.0000000 0.2500000 0.3184957 8.00 > 11 0.0000000 0.5000000 0.4246609 4.00 > 12 0.2500000 0.2500000 0.4246609 4.00 > 13 0.0000000 0.0000000 0.4246609 1.00 > > Which weights should I use in my el-ph calculations? > > > -- > with regards > > Arena Konta > The Institute of Thermophysics in Novosibirsk Scientific Center > > > > > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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