Program PHONON v.7.3.1 starts on 21Jan2025 at 14:25:59 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 64 processors MPI processes distributed on 2 nodes 1013917 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Title line not specified: using 'default'. Reading xml data from directory: ./out/au_300.save/ K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 32 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used custom distributed-memory algorithm (size of sub-group: 3* 3 procs) IMPORTANT: XC functional enforced from input : Exchange-correlation= PBESOL ( 1 4 10 8 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 183 183 49 9303 9303 1302 Max 184 184 50 9309 9309 1305 Sum 5887 5887 1585 297813 297813 41703 Using Slab Decomposition Reading collected, re-writing distributed wavefunctions in ./out/ Dynamical matrices for ( 3, 3, 3) uniform grid of q-points ( 14 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.333333333 0.333333333 -0.333333333 3 0.333333333 0.333333333 0.333333333 4 0.000000000 0.666666667 0.000000000 5 0.666666667 -0.000000000 0.666666667 6 -0.333333333 -0.333333333 0.333333333 7 -0.666666667 0.000000000 0.000000000 8 0.000000000 -0.666666667 0.666666667 9 0.000000000 0.000000000 0.666666667 10 -0.333333333 0.333333333 0.333333333 11 0.333333333 -0.333333333 1.000000000 12 -0.666666667 -0.666666667 -0.000000000 13 -1.000000000 -0.333333333 -0.333333333 14 -0.333333333 -1.000000000 0.333333333 Number and degeneracy of irreps per q-point N xq(1) xq(2) xq(3) N irreps 1 0.000000000 0.000000000 0.000000000 81 No degeneracy 2 -0.333333333 0.333333333 -0.333333333 81 No degeneracy 3 0.333333333 0.333333333 0.333333333 81 No degeneracy 4 0.000000000 0.666666667 0.000000000 81 No degeneracy 5 0.666666667 -0.000000000 0.666666667 81 No degeneracy 6 -0.333333333 -0.333333333 0.333333333 81 No degeneracy 7 -0.666666667 0.000000000 0.000000000 81 No degeneracy 8 0.000000000 -0.666666667 0.666666667 81 No degeneracy 9 0.000000000 0.000000000 0.666666667 81 No degeneracy 10 -0.333333333 0.333333333 0.333333333 81 No degeneracy 11 0.333333333 -0.333333333 1.000000000 81 No degeneracy 12 -0.666666667 -0.666666667 -0.000000000 81 No degeneracy 13 -1.000000000 -0.333333333 -0.333333333 81 No degeneracy 14 -0.333333333 -1.000000000 0.333333333 81 No degeneracy Calculation of q = 0.0000000 0.0000000 0.0000000 default bravais-lattice index = 2 lattice parameter (alat) = 23.1064 a.u. unit-cell volume = 3084.1747 (a.u.)^3 number of atoms/cell = 27 number of atomic types = 1 kinetic-energy cut-off = 80.0000 Ry charge density cut-off = 320.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBESOL ( 1 4 10 8 0 0 0) celldm(1)= 23.10644 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Au 196.9666 tau( 1) = ( 0.00690 -0.00587 0.00050 ) 2 Au 196.9666 tau( 2) = ( -0.17487 -0.00099 0.15835 ) 3 Au 196.9666 tau( 3) = ( -0.32757 -0.00748 0.33147 ) 4 Au 196.9666 tau( 4) = ( -0.00311 0.16657 0.16159 ) 5 Au 196.9666 tau( 5) = ( -0.16694 0.17044 0.32862 ) 6 Au 196.9666 tau( 6) = ( -0.34024 0.16741 0.49944 ) 7 Au 196.9666 tau( 7) = ( -0.00463 0.32945 0.33245 ) 8 Au 196.9666 tau( 8) = ( -0.16123 0.32884 0.49693 ) 9 Au 196.9666 tau( 9) = ( -0.33362 0.33240 0.66077 ) 10 Au 196.9666 tau( 10) = ( -0.15242 0.17722 0.00969 ) 11 Au 196.9666 tau( 11) = ( -0.33330 0.16667 0.17761 ) 12 Au 196.9666 tau( 12) = ( -0.49647 0.15187 0.34078 ) 13 Au 196.9666 tau( 13) = ( -0.16517 0.33399 0.17483 ) 14 Au 196.9666 tau( 14) = ( -0.34388 0.34479 0.32785 ) 15 Au 196.9666 tau( 15) = ( -0.49168 0.33809 0.49707 ) 16 Au 196.9666 tau( 16) = ( -0.16971 0.50326 0.34573 ) 17 Au 196.9666 tau( 17) = ( -0.33494 0.50736 0.49616 ) 18 Au 196.9666 tau( 18) = ( -0.50518 0.50300 0.67107 ) 19 Au 196.9666 tau( 19) = ( -0.33594 0.32603 -0.00069 ) 20 Au 196.9666 tau( 20) = ( -0.51114 0.32681 0.16872 ) 21 Au 196.9666 tau( 21) = ( -0.65882 0.34293 0.33595 ) 22 Au 196.9666 tau( 22) = ( -0.33555 0.49714 0.16476 ) 23 Au 196.9666 tau( 23) = ( -0.50560 0.50831 0.31729 ) 24 Au 196.9666 tau( 24) = ( -0.67019 0.50440 0.49795 ) 25 Au 196.9666 tau( 25) = ( -0.31831 0.65955 0.33650 ) 26 Au 196.9666 tau( 26) = ( -0.49823 0.66506 0.49382 ) 27 Au 196.9666 tau( 27) = ( -0.66816 0.66273 0.67477 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 2 Sym.Ops. (with q -> -q+G ) G cutoff = 4327.6907 ( 9308 G-vectors) FFT grid: ( 96, 96, 96) number of k points= 666 Methfessel-Paxton smearing, width (Ry)= 0.0020 PseudoPot. # 1 for Au read from file: ./Au_ONCV_PBEsol-1.0.upf MD5 check sum: 107326c382cdbc7cf544f5ac04d81467 Pseudo is Norm-conserving, Zval = 19.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1262 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 l(7) = 3 l(8) = 3 Mode symmetry, C_1 (1) point group: Atomic displacements: There are 81 irreducible representations Representation 1 1 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 1 modes - To be done Representation 7 1 modes - To be done Representation 8 1 modes - To be done Representation 9 1 modes - To be done Representation 10 1 modes - To be done Representation 11 1 modes - To be done Representation 12 1 modes - To be done Representation 13 1 modes - To be done Representation 14 1 modes - To be done Representation 15 1 modes - To be done Representation 16 1 modes - To be done Representation 17 1 modes - To be done Representation 18 1 modes - To be done Representation 19 1 modes - To be done Representation 20 1 modes - To be done Representation 21 1 modes - To be done Representation 22 1 modes - To be done Representation 23 1 modes - To be done Representation 24 1 modes - To be done Representation 25 1 modes - To be done Representation 26 1 modes - To be done Representation 27 1 modes - To be done Representation 28 1 modes - To be done Representation 29 1 modes - To be done Representation 30 1 modes - To be done Representation 31 1 modes - To be done Representation 32 1 modes - To be done Representation 33 1 modes - To be done Representation 34 1 modes - To be done Representation 35 1 modes - To be done Representation 36 1 modes - To be done Representation 37 1 modes - To be done Representation 38 1 modes - To be done Representation 39 1 modes - To be done Representation 40 1 modes - To be done Representation 41 1 modes - To be done Representation 42 1 modes - To be done Representation 43 1 modes - To be done Representation 44 1 modes - To be done Representation 45 1 modes - To be done Representation 46 1 modes - To be done Representation 47 1 modes - To be done Representation 48 1 modes - To be done Representation 49 1 modes - To be done Representation 50 1 modes - To be done Representation 51 1 modes - To be done Representation 52 1 modes - To be done Representation 53 1 modes - To be done Representation 54 1 modes - To be done Representation 55 1 modes - To be done Representation 56 1 modes - To be done Representation 57 1 modes - To be done Representation 58 1 modes - To be done Representation 59 1 modes - To be done Representation 60 1 modes - To be done Representation 61 1 modes - To be done Representation 62 1 modes - To be done Representation 63 1 modes - To be done Representation 64 1 modes - To be done Representation 65 1 modes - To be done Representation 66 1 modes - To be done Representation 67 1 modes - To be done Representation 68 1 modes - To be done Representation 69 1 modes - To be done Representation 70 1 modes - To be done Representation 71 1 modes - To be done Representation 72 1 modes - To be done Representation 73 1 modes - To be done Representation 74 1 modes - To be done Representation 75 1 modes - To be done Representation 76 1 modes - To be done Representation 77 1 modes - To be done Representation 78 1 modes - To be done Representation 79 1 modes - To be done Representation 80 1 modes - To be done Representation 81 1 modes - To be done Alpha used in Ewald sum = 2.5000 PHONON : 10m28.95s CPU 29m45.13s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.2584E-03 0.0000E+00 iter # 1 total cpu time : 3589.0 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.086E-06 Pert. # 1: Fermi energy shift (Ry) = -3.2842E-03 0.0000E+00 iter # 2 total cpu time : 6811.3 secs av.it.: 19.0 thresh= 2.021E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.459E-05 Pert. # 1: Fermi energy shift (Ry) = 3.5585E-03 0.0000E+00 iter # 3 total cpu time : 9578.5 secs av.it.: 16.0 thresh= 5.881E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.303E-07 Pert. # 1: Fermi energy shift (Ry) = -4.1696E-04 0.0000E+00 iter # 4 total cpu time : 12552.4 secs av.it.: 17.3 thresh= 7.282E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.769E-08 Pert. # 1: Fermi energy shift (Ry) = -3.7808E-05 0.0000E+00 iter # 5 total cpu time : 15439.2 secs av.it.: 16.6 thresh= 2.961E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.741E-09 Pert. # 1: Fermi energy shift (Ry) = 1.8138E-04 0.0000E+00 iter # 6 total cpu time : 19221.8 secs av.it.: 17.4 thresh= 8.210E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.904E-10 Pert. # 1: Fermi energy shift (Ry) = 1.4846E-04 0.0000E+00 iter # 7 total cpu time : 22330.8 secs av.it.: 18.3 thresh= 2.215E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.235E-10 Pert. # 1: Fermi energy shift (Ry) = 9.3409E-05 0.0000E+00 iter # 8 total cpu time : 25290.1 secs av.it.: 17.4 thresh= 1.799E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.550E-10 Pert. # 1: Fermi energy shift (Ry) = 1.2506E-04 0.0000E+00 iter # 9 total cpu time : 28149.0 secs av.it.: 16.6 thresh= 1.245E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.985E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -5.3535E-04 0.0000E+00 iter # 1 total cpu time : 30044.1 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.123E-06 Pert. # 1: Fermi energy shift (Ry) = 5.3058E-03 0.0000E+00 iter # 2 total cpu time : 33250.5 secs av.it.: 19.0 thresh= 2.031E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.534E-05 Pert. # 1: Fermi energy shift (Ry) = 3.6555E-04 0.0000E+00 iter # 3 total cpu time : 35998.5 secs av.it.: 16.0 thresh= 5.945E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.362E-07 Pert. # 1: Fermi energy shift (Ry) = -1.9823E-04 0.0000E+00 iter # 4 total cpu time : 39010.1 secs av.it.: 17.3 thresh= 7.323E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.697E-08 Pert. # 1: Fermi energy shift (Ry) = 2.3530E-04 0.0000E+00 iter # 5 total cpu time : 41860.4 secs av.it.: 16.6 thresh= 2.949E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.651E-09 Pert. # 1: Fermi energy shift (Ry) = 3.6141E-04 0.0000E+00 iter # 6 total cpu time : 44815.8 secs av.it.: 17.4 thresh= 8.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.196E-10 Pert. # 1: Fermi energy shift (Ry) = 3.4153E-04 0.0000E+00 iter # 7 total cpu time : 47917.2 secs av.it.: 18.4 thresh= 2.048E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.991E-10 Pert. # 1: Fermi energy shift (Ry) = 2.7873E-04 0.0000E+00 iter # 8 total cpu time : 50920.0 secs av.it.: 17.8 thresh= 1.411E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.082E-10 Pert. # 1: Fermi energy shift (Ry) = 2.8825E-04 0.0000E+00 iter # 9 total cpu time : 53715.6 secs av.it.: 16.4 thresh= 1.040E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.439E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 9.5309E-04 0.0000E+00 iter # 1 total cpu time : 55613.4 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.108E-06 Pert. # 1: Fermi energy shift (Ry) = 3.0623E-03 0.0000E+00 iter # 2 total cpu time : 58796.5 secs av.it.: 19.0 thresh= 2.027E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.515E-05 Pert. # 1: Fermi energy shift (Ry) = -2.4485E-03 0.0000E+00 iter # 3 total cpu time : 61527.1 secs av.it.: 16.0 thresh= 5.929E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.366E-07 Pert. # 1: Fermi energy shift (Ry) = -1.2920E-04 0.0000E+00 iter # 4 total cpu time : 64449.5 secs av.it.: 17.3 thresh= 7.325E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.890E-08 Pert. # 1: Fermi energy shift (Ry) = 1.1806E-04 0.0000E+00 iter # 5 total cpu time : 67268.7 secs av.it.: 16.6 thresh= 2.982E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.574E-09 Pert. # 1: Fermi energy shift (Ry) = -1.0857E-04 0.0000E+00 iter # 6 total cpu time : 70207.0 secs av.it.: 17.4 thresh= 8.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.963E-10 Pert. # 1: Fermi energy shift (Ry) = -1.5140E-04 0.0000E+00 iter # 7 total cpu time : 73311.0 secs av.it.: 18.4 thresh= 1.991E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.501E-10 Pert. # 1: Fermi energy shift (Ry) = -9.3257E-05 0.0000E+00 iter # 8 total cpu time : 76271.1 secs av.it.: 17.5 thresh= 1.581E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.325E-10 Pert. # 1: Fermi energy shift (Ry) = -1.0261E-04 0.0000E+00 iter # 9 total cpu time : 79084.1 secs av.it.: 16.5 thresh= 1.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 3.0769E-03 0.0000E+00 iter # 1 total cpu time : 80984.8 secs av.it.: 9.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.109E-06 Pert. # 1: Fermi energy shift (Ry) = -1.7928E-03 0.0000E+00 iter # 2 total cpu time : 84175.1 secs av.it.: 19.0 thresh= 2.027E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.503E-05 Pert. # 1: Fermi energy shift (Ry) = -1.5308E-03 0.0000E+00 iter # 3 total cpu time : 86905.5 secs av.it.: 16.0 thresh= 5.919E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.294E-07 Pert. # 1: Fermi energy shift (Ry) = -4.1537E-04 0.0000E+00 iter # 4 total cpu time : 89842.8 secs av.it.: 17.4 thresh= 7.276E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.641E-08 Pert. # 1: Fermi energy shift (Ry) = -2.6148E-04 0.0000E+00 iter # 5 total cpu time : 92680.6 secs av.it.: 16.6 thresh= 2.939E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.673E-09 Pert. # 1: Fermi energy shift (Ry) = -3.2837E-05 0.0000E+00 iter # 6 total cpu time : 95629.2 secs av.it.: 17.4 thresh= 8.169E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.829E-10 Pert. # 1: Fermi energy shift (Ry) = -2.3716E-05 0.0000E+00 iter # 7 total cpu time : 98727.5 secs av.it.: 18.4 thresh= 1.957E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.808E-10 Pert. # 1: Fermi energy shift (Ry) = -9.8154E-05 0.0000E+00 iter # 8 total cpu time :101752.4 secs av.it.: 18.0 thresh= 1.345E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.410E-11 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -3.1363E-03 0.0000E+00 iter # 1 total cpu time :103638.6 secs av.it.: 9.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.096E-06 Pert. # 1: Fermi energy shift (Ry) = 5.4171E-03 0.0000E+00 iter # 2 total cpu time :106815.4 secs av.it.: 19.0 thresh= 2.024E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.490E-05 Pert. # 1: Fermi energy shift (Ry) = 1.7062E-04 0.0000E+00 iter # 3 total cpu time :109541.0 secs av.it.: 16.0 thresh= 5.908E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.391E-07 Pert. # 1: Fermi energy shift (Ry) = -5.9981E-04 0.0000E+00 iter # 4 total cpu time :112458.4 secs av.it.: 17.3 thresh= 7.342E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.794E-08 Pert. # 1: Fermi energy shift (Ry) = -2.4032E-04 0.0000E+00 iter # 5 total cpu time :115983.2 secs av.it.: 16.6 thresh= 2.965E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.822E-09 Pert. # 1: Fermi energy shift (Ry) = -1.8938E-04 0.0000E+00 iter # 6 total cpu time :119146.4 secs av.it.: 17.4 thresh= 8.260E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.801E-10 Pert. # 1: Fermi energy shift (Ry) = -3.2446E-04 0.0000E+00 iter # 7 total cpu time :122195.9 secs av.it.: 18.2 thresh= 2.408E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.834E-10 Pert. # 1: Fermi energy shift (Ry) = -3.0867E-04 0.0000E+00 iter # 8 total cpu time :125125.5 secs av.it.: 17.3 thresh= 1.958E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.695E-10 Pert. # 1: Fermi energy shift (Ry) = -2.9340E-04 0.0000E+00 iter # 9 total cpu time :127969.7 secs av.it.: 16.8 thresh= 1.302E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.184E-12 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 7.3335E-04 0.0000E+00 iter # 1 total cpu time :129861.0 secs av.it.: 9.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.099E-06 Pert. # 1: Fermi energy shift (Ry) = -1.0332E-03 0.0000E+00 iter # 2 total cpu time :133050.6 secs av.it.: 19.0 thresh= 2.025E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.503E-05 Pert. # 1: Fermi energy shift (Ry) = 2.5277E-03 0.0000E+00 iter # 3 total cpu time :135786.1 secs av.it.: 16.0 thresh= 5.919E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.423E-07 Pert. # 1: Fermi energy shift (Ry) = -1.1782E-03 0.0000E+00 iter # 4 total cpu time :138719.4 secs av.it.: 17.3 thresh= 7.364E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.012E-08 Pert. # 1: Fermi energy shift (Ry) = -7.0378E-04 0.0000E+00 iter # 5 total cpu time :141547.7 secs av.it.: 16.6 thresh= 3.002E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.690E-09 Pert. # 1: Fermi energy shift (Ry) = 4.5749E-05 0.0000E+00 iter # 6 total cpu time :144496.8 secs av.it.: 17.4 thresh= 8.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.320E-10 Pert. # 1: Fermi energy shift (Ry) = 4.5177E-05 0.0000E+00 iter # 7 total cpu time :147546.0 secs av.it.: 18.2 thresh= 2.307E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.009E-10 Pert. # 1: Fermi energy shift (Ry) = -1.4520E-04 0.0000E+00 iter # 8 total cpu time :150444.5 secs av.it.: 17.2 thresh= 2.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.618E-10 Pert. # 1: Fermi energy shift (Ry) = -1.1618E-04 0.0000E+00 iter # 9 total cpu time :153311.5 secs av.it.: 16.9 thresh= 1.272E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.906E-12 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -3.3391E-03 0.0000E+00 iter # 1 total cpu time :155192.5 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.113E-06 Pert. # 1: Fermi energy shift (Ry) = 4.8149E-03 0.0000E+00 iter # 2 total cpu time :158389.4 secs av.it.: 19.0 thresh= 2.028E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.525E-05 Pert. # 1: Fermi energy shift (Ry) = 1.6149E-03 0.0000E+00 iter # 3 total cpu time :161119.4 secs av.it.: 16.0 thresh= 5.937E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.496E-07 Pert. # 1: Fermi energy shift (Ry) = 1.8544E-04 0.0000E+00 iter # 4 total cpu time :164057.0 secs av.it.: 17.3 thresh= 7.413E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.264E-08 Pert. # 1: Fermi energy shift (Ry) = -9.1666E-06 0.0000E+00 iter # 5 total cpu time :166883.7 secs av.it.: 16.6 thresh= 3.044E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.482E-09 Pert. # 1: Fermi energy shift (Ry) = 1.5781E-04 0.0000E+00 iter # 6 total cpu time :169828.4 secs av.it.: 17.4 thresh= 8.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.119E-10 Pert. # 1: Fermi energy shift (Ry) = 9.5508E-05 0.0000E+00 iter # 7 total cpu time :172932.1 secs av.it.: 18.4 thresh= 2.030E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.458E-10 Pert. # 1: Fermi energy shift (Ry) = 6.6361E-05 0.0000E+00 iter # 8 total cpu time :175912.9 secs av.it.: 17.5 thresh= 1.568E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-10 Pert. # 1: Fermi energy shift (Ry) = 8.9570E-05 0.0000E+00 iter # 9 total cpu time :178734.5 secs av.it.: 16.5 thresh= 1.146E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.400E-12 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 6.2583E-04 0.0000E+00 iter # 1 total cpu time :180612.5 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.059E-06 Pert. # 1: Fermi energy shift (Ry) = -1.6465E-03 0.0000E+00 iter # 2 total cpu time :183801.6 secs av.it.: 19.0 thresh= 2.015E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.388E-05 Pert. # 1: Fermi energy shift (Ry) = 1.6751E-03 0.0000E+00 iter # 3 total cpu time :186531.9 secs av.it.: 16.0 thresh= 5.821E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.153E-07 Pert. # 1: Fermi energy shift (Ry) = -5.1007E-04 0.0000E+00 iter # 4 total cpu time :189859.2 secs av.it.: 17.4 thresh= 7.179E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.391E-08 Pert. # 1: Fermi energy shift (Ry) = 2.3338E-04 0.0000E+00 iter # 5 total cpu time :192818.1 secs av.it.: 16.6 thresh= 2.897E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.738E-09 Pert. # 1: Fermi energy shift (Ry) = 4.1391E-04 0.0000E+00 iter # 6 total cpu time :195764.4 secs av.it.: 17.4 thresh= 8.208E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.135E-10 Pert. # 1: Fermi energy shift (Ry) = 3.9050E-04 0.0000E+00 iter # 7 total cpu time :198863.8 secs av.it.: 18.4 thresh= 2.034E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.712E-10 Pert. # 1: Fermi energy shift (Ry) = 2.8607E-04 0.0000E+00 iter # 8 total cpu time :201822.3 secs av.it.: 17.5 thresh= 1.647E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.358E-10 Pert. # 1: Fermi energy shift (Ry) = 3.1479E-04 0.0000E+00 iter # 9 total cpu time :204648.9 secs av.it.: 16.5 thresh= 1.165E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.066E-12 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 3.1010E-03 0.0000E+00 iter # 1 total cpu time :206520.8 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.073E-06 Pert. # 1: Fermi energy shift (Ry) = -7.3623E-03 0.0000E+00 iter # 2 total cpu time :209704.6 secs av.it.: 18.9 thresh= 2.018E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.436E-05 Pert. # 1: Fermi energy shift (Ry) = 6.7690E-04 0.0000E+00 iter # 3 total cpu time :212535.0 secs av.it.: 16.0 thresh= 5.861E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.382E-07 Pert. # 1: Fermi energy shift (Ry) = -3.5213E-04 0.0000E+00 iter # 4 total cpu time :215469.5 secs av.it.: 17.3 thresh= 7.336E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.840E-08 Pert. # 1: Fermi energy shift (Ry) = -1.9502E-04 0.0000E+00 iter # 5 total cpu time :218296.6 secs av.it.: 16.6 thresh= 2.973E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.664E-09 Pert. # 1: Fermi energy shift (Ry) = 8.6537E-05 0.0000E+00 iter # 6 total cpu time :221228.9 secs av.it.: 17.4 thresh= 8.164E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.229E-10 Pert. # 1: Fermi energy shift (Ry) = 2.4137E-05 0.0000E+00 iter # 7 total cpu time :224325.7 secs av.it.: 18.4 thresh= 2.056E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.059E-10 Pert. # 1: Fermi energy shift (Ry) = -6.7848E-07 0.0000E+00 iter # 8 total cpu time :227325.7 secs av.it.: 17.8 thresh= 1.435E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-10 Pert. # 1: Fermi energy shift (Ry) = 1.4418E-05 0.0000E+00 iter # 9 total cpu time :230143.1 secs av.it.: 16.5 thresh= 1.042E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.714E-12 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 10 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.9195E-03 0.0000E+00 iter # 1 total cpu time :232041.5 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.108E-06 Pert. # 1: Fermi energy shift (Ry) = -4.9670E-03 0.0000E+00 iter # 2 total cpu time :235226.3 secs av.it.: 18.9 thresh= 2.027E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.498E-05 Pert. # 1: Fermi energy shift (Ry) = -3.1897E-03 0.0000E+00 iter # 3 total cpu time :237961.9 secs av.it.: 16.0 thresh= 5.914E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.304E-07 Pert. # 1: Fermi energy shift (Ry) = 1.7962E-04 0.0000E+00 iter # 4 total cpu time :240997.5 secs av.it.: 17.4 thresh= 7.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.722E-08 Pert. # 1: Fermi energy shift (Ry) = 8.2705E-05 0.0000E+00 iter # 5 total cpu time :243984.2 secs av.it.: 16.6 thresh= 2.953E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.733E-09 Pert. # 1: Fermi energy shift (Ry) = -6.0105E-04 0.0000E+00 iter # 6 total cpu time :246942.8 secs av.it.: 17.4 thresh= 8.206E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.171E-10 Pert. # 1: Fermi energy shift (Ry) = -5.0689E-04 0.0000E+00 iter # 7 total cpu time :250004.1 secs av.it.: 18.1 thresh= 2.484E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.998E-10 Pert. # 1: Fermi energy shift (Ry) = -3.4158E-04 0.0000E+00 iter # 8 total cpu time :252999.4 secs av.it.: 17.3 thresh= 1.999E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.756E-10 Pert. # 1: Fermi energy shift (Ry) = -3.8085E-04 0.0000E+00 iter # 9 total cpu time :255925.4 secs av.it.: 16.8 thresh= 1.325E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.522E-12 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 11 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.7613E-03 0.0000E+00 iter # 1 total cpu time :258239.8 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.106E-06 Pert. # 1: Fermi energy shift (Ry) = -4.7985E-04 0.0000E+00 iter # 2 total cpu time :261607.4 secs av.it.: 18.9 thresh= 2.026E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.495E-05 Pert. # 1: Fermi energy shift (Ry) = -1.1643E-03 0.0000E+00 iter # 3 total cpu time :264375.5 secs av.it.: 16.0 thresh= 5.912E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.249E-07