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
