Program PHONON v.6.6 starts on 13Aug2020 at 9:33:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Fft bands division: nmany = 1 Reading xml data from directory: ./sic.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 94 30 2434 2434 438 Max 95 95 31 2437 2437 443 Sum 379 379 121 9741 9741 1761 Reading collected, re-writing distributed wavefunctions Dynamical matrices for ( 3, 3, 2) uniform grid of q-points ( 6 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 -0.304720414 3 0.000000000 0.384900179 0.000000000 4 0.000000000 0.384900179 -0.304720414 5 0.333333333 0.577350269 0.000000000 6 0.333333333 0.577350269 -0.304720414 Saving dvscf to file. Distribute only q points, not irreducible represetations. Calculation of q = 0.0000000 0.0000000 0.0000000 Phonons for SiC bravais-lattice index = 4 lattice parameter (alat) = 5.8464 a.u. unit-cell volume = 283.9711 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.84644 celldm(2)= 0.00000 celldm(3)= 1.64085 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.6408 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.6094 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.50000 0.28867 1.64012 ) 2 Si 28.0855 tau( 2) = ( -0.00000 0.57735 0.81970 ) 3 C 12.0108 tau( 3) = ( 0.50000 0.28867 0.61604 ) 4 C 12.0108 tau( 4) = ( -0.00000 0.57735 1.43647 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 138.5299 ( 2435 G-vectors) FFT grid: ( 24, 24, 40) number of k points= 21 PseudoPot. # 1 for Si read from file: ./Si_ONCV_PBE-1.2.upf MD5 check sum: 7f029a58b69e3aa87b46a36c608bf45e Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for C read from file: ./C_ONCV_PBE-1.2.upf MD5 check sum: 1a5f83a7b1f58d24996abe00ed223ac6 Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 8 irreducible representations Representation 1 2 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 2 modes - To be done Representation 7 2 modes - To be done Representation 8 2 modes - To be done Alpha used in Ewald sum = 1.6000 PHONON : 0.51s CPU 0.68s WALL Electric Fields Calculation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine scale_sym_ops (4): incompatible FFT grid %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine scale_sym_ops (4): incompatible FFT grid %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine scale_sym_ops (4): incompatible FFT grid %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Message from routine scale_sym_ops: found fractional translation not compatible with FFT grid Message from routine scale_sym_ops: found fractional translation not compatible with FFT grid Message from routine scale_sym_ops: found fractional translation not compatible with FFT grid Message from routine scale_sym_ops: found fractional translation not compatible with FFT grid %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine scale_sym_ops (4): incompatible FFT grid %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...