Hi, I have answer for your 2nd question,
If you generate k-points for the 4 4 4 mesh using your pw.x <scf.in, you can see the weight printed. From the weight, you can find the the number of k-points. Best, Hari On Tue, Feb 19, 2019 at 11:52 AM Arena Konta <[email protected]> wrote: > Hello, > > I try to do el-ph calculations for noncentrosymmetric compounds ( > tetragonal BaNiSn3-type crystal structure, with space group I4mm (no. 107)) > using QE 6.2.1: > > The calculations ph.x for q = 4 4 4 look follow: > > bravais-lattice index = 7 > celldm(1)= 7.90529 celldm(2)= 0.00000 celldm(3)= 2.36005 > > Dynamical matrices for ( 4, 4, 4) uniform grid of q-points > ( 13 q-points): > N xq(1) xq(2) xq(3) > 1 0.000000000 0.000000000 0.000000000 > 2 -0.250000000 0.000000000 0.105929929 > 3 0.500000000 0.000000000 -0.211859857 > 4 -0.250000000 0.250000000 0.211859857 > 5 0.500000000 0.250000000 -0.105929929 > 6 0.250000000 0.250000000 0.000000000 > 7 0.500000000 -0.500000000 -0.423719715 > 8 0.000000000 0.000000000 0.211859857 > 9 0.750000000 0.000000000 -0.105929929 > 10 0.500000000 0.000000000 0.000000000 > 11 0.750000000 -0.750000000 -0.423719715 > 12 0.500000000 -0.500000000 -0.211859857 > 13 0.000000000 0.000000000 -0.423719715 > > > The DOS and q-freq are OK. Then I need to generate q-points for lambda.in. > Using kpoints.x program I get: > > bravais lattice >> 7 > filout [mesh_k] >> Mesh > enter celldm(3) >> 2.36005 > 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 0.1059300 8.00 > 5 0.5000000 -0.2500000 0.1059300 16.00 > 6 0.0000000 0.5000000 0.2118599 4.00 > 7 0.2500000 0.2500000 0.2118599 8.00 > 8 0.0000000 0.0000000 0.2118599 2.00 > 9 0.5000000 -0.5000000 0.2118599 2.00 > 10 0.0000000 0.2500000 0.3177899 8.00 > 11 0.0000000 0.5000000 0.4237198 4.00 > 12 0.2500000 0.2500000 0.4237198 4.00 > 13 0.0000000 0.0000000 0.4237198 1.00 > > Question: > (1) why the q-points are not the same (at least in the same order? > (2) how to guess weight of q-points from the output ph.x ? > > Thank you for any help > > > -- > with regards > > Arena Konta > The Institute of Thermophysics in Novosibirsk Scientific Center > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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