Program PHONON v.7.0 starts on 14Mar2023 at 9:35:24 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 1 nodes R & G space division: proc/nbgrp/npool/nimage = 64 372586 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Reading xml data from directory: ./tmp/Mo1Ti1B4.save/ file Mo.UPF: wavefunction(s) 4S 4D renormalized file Ti.UPF: wavefunction(s) 3S 3P 3D renormalized 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 28 11 3 2088 527 79 Max 29 12 4 2103 536 90 Sum 1813 745 211 133969 34005 5359 Using Slab Decomposition Reading collected, re-writing distributed wavefunctions Dynamical matrices for ( 5, 5, 3) uniform grid of q-points ( 10 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 0.158194781 3 0.000000000 0.230940108 0.000000000 4 0.000000000 0.230940108 0.158194781 5 0.000000000 0.461880215 0.000000000 6 0.000000000 0.461880215 0.158194781 7 0.200000000 0.346410161 0.000000000 8 0.200000000 0.346410161 0.158194781 9 0.200000000 0.577350269 0.000000000 10 0.200000000 0.577350269 0.158194781 Saving dvscf to file. Distribute only q points, not irreducible represetations. Calculation of q = 0.0000000 0.0000000 0.0000000 Possibly too few bands at point 1 0.00000 0.00000 0.00000 Possibly too few bands at point 2 0.00000 0.00000 0.03955 Possibly too few bands at point 3 0.00000 0.00000 0.07910 Possibly too few bands at point 4 0.00000 0.00000 0.11865 Possibly too few bands at point 5 0.00000 0.00000 0.15819 Possibly too few bands at point 6 0.00000 0.00000 0.19774 Possibly too few bands at point 7 0.00000 0.00000 -0.23729 Possibly too few bands at point 8 0.00000 0.05774 0.00000 Possibly too few bands at point 9 0.00000 0.05774 0.03955 Possibly too few bands at point 10 0.00000 0.05774 0.07910 Possibly too few bands at point 11 0.00000 0.05774 0.11865 Possibly too few bands at point 12 0.00000 0.05774 0.15819 Possibly too few bands at point 13 0.00000 0.05774 0.19774 Possibly too few bands at point 15 0.00000 0.11547 0.00000 Possibly too few bands at point 16 0.00000 0.11547 0.03955 Possibly too few bands at point 17 0.00000 0.11547 0.07910 Possibly too few bands at point 18 0.00000 0.11547 0.11865 Possibly too few bands at point 19 0.00000 0.11547 0.15819 Possibly too few bands at point 78 0.05000 0.08660 0.00000 Possibly too few bands at point 79 0.05000 0.08660 0.03955 Possibly too few bands at point 80 0.05000 0.08660 0.07910 Possibly too few bands at point 81 0.05000 0.08660 0.11865 Possibly too few bands at point 82 0.05000 0.08660 0.15819 Possibly too few bands at point 85 0.05000 0.14434 0.00000 Possibly too few bands at point 86 0.05000 0.14434 0.03955 Possibly too few bands at point 87 0.05000 0.14434 0.07910 Possibly too few bands at point 88 0.05000 0.14434 0.11865 Electron-phonon coefficients for LuH13 bravais-lattice index = 0 lattice parameter (alat) = 5.7713 a.u. unit-cell volume = 350.7844 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 kinetic-energy cut-off = 80.0000 Ry charge density cut-off = 800.0000 Ry convergence threshold = 1.0E-14 beta = 0.5000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.77131 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) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 2.1071 ) 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 0.4746 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mo 95.9000 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Ti 47.9000 tau( 2) = ( 0.00000 0.00000 1.05355 ) 3 B 10.8000 tau( 3) = ( -0.00000 0.57735 0.53827 ) 4 B 10.8000 tau( 4) = ( 0.50000 0.28868 1.56884 ) 5 B 10.8000 tau( 5) = ( 0.50000 0.28868 0.53827 ) 6 B 10.8000 tau( 6) = ( -0.00000 0.57735 1.56884 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 674.9614 ( 2103 G-vectors) FFT grid: ( 54, 54,120) G cutoff = 269.9846 ( 529 G-vectors) smooth grid: ( 36, 36, 72) number of k points= 308 Methfessel-Paxton smearing, width (Ry)= 0.0300 PseudoPot. # 1 for Mo read from file: ./Mo.UPF MD5 check sum: d3427e92fd2da0453b588a7be71f2e30 Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1229 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: ./Ti.UPF MD5 check sum: 81efc5dcfc766b1988d0e9345a4ce318 Pseudo is Projector augmented-wave + core cor, Zval = 12.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: ./B.UPF MD5 check sum: 8174467d07f38ae72de57b1fae518313 Pseudo is Projector augmented-wave + core cor, Zval = 3.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1059 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, D_6h(6/mmm) point group: Atomic displacements: There are 12 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 2 modes - To be done Representation 4 2 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 2 modes - To be done Representation 10 2 modes - To be done Representation 11 2 modes - To be done Representation 12 2 modes - To be done Alpha used in Ewald sum = 2.8000 PHONON : 53.86s CPU 1m15.29s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.8164E-01 0.0000E+00 iter # 1 total cpu time : 237.7 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 6.725E-05 Pert. # 1: Fermi energy shift (Ry) = 1.1014E+00 0.0000E+00 iter # 2 total cpu time : 345.1 secs av.it.: 13.7 thresh= 8.200E-04 alpha_mix = 0.500 |ddv_scf|^2 = 2.004E-03 Pert. # 1: Fermi energy shift (Ry) = 1.0572E-02 0.0000E+00 iter # 3 total cpu time : 449.2 secs av.it.: 10.8 thresh= 4.477E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.347E-06 Pert. # 1: Fermi energy shift (Ry) = -4.9422E-03 0.0000E+00 iter # 4 total cpu time : 555.5 secs av.it.: 11.4 thresh= 1.532E-04 alpha_mix = 0.500 |ddv_scf|^2 = 4.124E-08 Pert. # 1: Fermi energy shift (Ry) = 2.1813E-02 0.0000E+00 iter # 5 total cpu time : 662.1 secs av.it.: 12.5 thresh= 2.031E-05 alpha_mix = 0.500 |ddv_scf|^2 = 3.118E-09 Pert. # 1: Fermi energy shift (Ry) = 1.7168E-02 0.0000E+00 iter # 6 total cpu time : 768.6 secs av.it.: 11.9 thresh= 5.584E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.151E-09 Pert. # 1: Fermi energy shift (Ry) = 1.8125E-02 0.0000E+00 iter # 7 total cpu time : 874.0 secs av.it.: 11.2 thresh= 3.392E-06 alpha_mix = 0.500 |ddv_scf|^2 = 3.405E-12 Pert. # 1: Fermi energy shift (Ry) = 1.8119E-02 0.0000E+00 iter # 8 total cpu time : 983.3 secs av.it.: 12.1 thresh= 1.845E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.117E-14 Pert. # 1: Fermi energy shift (Ry) = 1.8124E-02 0.0000E+00 iter # 9 total cpu time : 1093.2 secs av.it.: 13.6 thresh= 1.057E-08 alpha_mix = 0.500 |ddv_scf|^2 = 3.160E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.4456E-19 0.0000E+00 iter # 1 total cpu time : 1342.6 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 9.775E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 1448.8 secs av.it.: 11.8 thresh= 9.887E-06 alpha_mix = 0.500 |ddv_scf|^2 = 2.288E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 1554.4 secs av.it.: 11.5 thresh= 4.783E-06 alpha_mix = 0.500 |ddv_scf|^2 = 3.402E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 1662.1 secs av.it.: 12.2 thresh= 5.832E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.459E-13 Pert. # 1: Fermi energy shift (Ry) = -7.2280E-20 0.0000E+00 iter # 5 total cpu time : 1768.9 secs av.it.: 12.5 thresh= 3.820E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.534E-14 Pert. # 1: Fermi energy shift (Ry) = -7.2280E-20 0.0000E+00 iter # 6 total cpu time : 1881.3 secs av.it.: 10.9 thresh= 1.238E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.462E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.4836E-19 -1.3383E-40 Pert. # 2: Fermi energy shift (Ry) = 7.2280E-20 0.0000E+00 iter # 1 total cpu time : 2244.6 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 4.557E-09 Pert. # 1: Fermi energy shift (Ry) = -9.1122E-20 2.1827E-41 Pert. # 2: Fermi energy shift (Ry) = 1.4456E-19 0.0000E+00 iter # 2 total cpu time : 2395.5 secs av.it.: 13.5 thresh= 6.751E-06 alpha_mix = 0.500 |ddv_scf|^2 = 7.201E-10 Pert. # 1: Fermi energy shift (Ry) = -1.3374E-19 -2.7937E-42 Pert. # 2: Fermi energy shift (Ry) = -1.4456E-19 1.1479E-41 iter # 3 total cpu time : 2545.8 secs av.it.: 13.4 thresh= 2.683E-06 alpha_mix = 0.500 |ddv_scf|^2 = 4.256E-11 Pert. # 1: Fermi energy shift (Ry) = -5.0848E-20 4.7397E-42 Pert. # 2: Fermi energy shift (Ry) = -3.6140E-20 -1.3452E-43 iter # 4 total cpu time : 2695.3 secs av.it.: 13.1 thresh= 6.523E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.237E-13 Pert. # 1: Fermi energy shift (Ry) = -1.0052E-19 -4.9133E-42 Pert. # 2: Fermi energy shift (Ry) = 3.6140E-20 -2.9894E-44 iter # 5 total cpu time : 2853.2 secs av.it.: 15.2 thresh= 3.517E-08 alpha_mix = 0.500 |ddv_scf|^2 = 4.332E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.0860E-18 1.5684E-39 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -7.8366E-39 iter # 1 total cpu time : 3489.8 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.328E-08 Pert. # 1: Fermi energy shift (Ry) = -1.8399E-19 -6.3612E-42 Pert. # 2: Fermi energy shift (Ry) = -7.2280E-20 -2.2959E-41 iter # 2 total cpu time : 3731.9 secs av.it.: 13.9 thresh= 1.152E-05 alpha_mix = 0.500 |ddv_scf|^2 = 6.341E-10 Pert. # 1: Fermi energy shift (Ry) = 1.7649E-19 -1.9547E-41 Pert. # 2: Fermi energy shift (Ry) = -7.2280E-20 -2.2959E-41 iter # 3 total cpu time : 3975.4 secs av.it.: 12.4 thresh= 2.518E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.558E-10 Pert. # 1: Fermi energy shift (Ry) = -8.3108E-19 2.5073E-42 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -1.1479E-41 iter # 4 total cpu time : 4216.3 secs av.it.: 12.5 thresh= 1.248E-06 alpha_mix = 0.500 |ddv_scf|^2 = 4.201E-13 Pert. # 1: Fermi energy shift (Ry) = -4.6702E-19 -1.9547E-41 Pert. # 2: Fermi energy shift (Ry) = 7.2280E-20 -2.2959E-41 iter # 5 total cpu time : 4465.2 secs av.it.: 15.2 thresh= 6.482E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.356E-14 Pert. # 1: Fermi energy shift (Ry) = -1.2279E-20 -1.9547E-41 Pert. # 2: Fermi energy shift (Ry) = 2.1684E-19 -2.2959E-41 iter # 6 total cpu time : 4724.1 secs av.it.: 14.3 thresh= 1.165E-08 alpha_mix = 0.500 |ddv_scf|^2 = 4.010E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 7 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.1029E-24 0.0000E+00 iter # 1 total cpu time : 5268.2 secs av.it.: 8.3 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.157E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 5437.9 secs av.it.: 12.7 thresh= 1.076E-03 alpha_mix = 0.500 |ddv_scf|^2 = 4.313E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 5608.0 secs av.it.: 11.1 thresh= 2.077E-03 alpha_mix = 0.500 |ddv_scf|^2 = 5.485E-08 Pert. # 1: Fermi energy shift (Ry) = 7.5394E-27 0.0000E+00 iter # 4 total cpu time : 5774.5 secs av.it.: 12.5 thresh= 2.342E-05 alpha_mix = 0.500 |ddv_scf|^2 = 8.492E-10 Pert. # 1: Fermi energy shift (Ry) = -1.6156E-27 0.0000E+00 iter # 5 total cpu time : 5939.7 secs av.it.: 12.9 thresh= 2.914E-06 alpha_mix = 0.500 |ddv_scf|^2 = 8.044E-11 Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 0.0000E+00 iter # 6 total cpu time : 6105.4 secs av.it.: 12.9 thresh= 8.969E-07 alpha_mix = 0.500 |ddv_scf|^2 = 3.584E-12 Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 0.0000E+00 iter # 7 total cpu time : 6271.1 secs av.it.: 12.6 thresh= 1.893E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.503E-13 Pert. # 1: Fermi energy shift (Ry) = 8.0779E-28 0.0000E+00 iter # 8 total cpu time : 6437.9 secs av.it.: 12.6 thresh= 3.877E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.573E-14 Pert. # 1: Fermi energy shift (Ry) = 2.6926E-28 0.0000E+00 iter # 9 total cpu time : 6615.5 secs av.it.: 13.1 thresh= 1.254E-08 alpha_mix = 0.500 |ddv_scf|^2 = 3.860E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 8 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.5849E-26 0.0000E+00 iter # 1 total cpu time : 7044.2 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 2.011E-07 Pert. # 1: Fermi energy shift (Ry) = -4.1359E-25 0.0000E+00 iter # 2 total cpu time : 7212.7 secs av.it.: 12.7 thresh= 4.485E-05 alpha_mix = 0.500 |ddv_scf|^2 = 8.433E-08 Pert. # 1: Fermi energy shift (Ry) = -4.1359E-25 0.0000E+00 iter # 3 total cpu time : 7380.1 secs av.it.: 12.1 thresh= 2.904E-05 alpha_mix = 0.500 |ddv_scf|^2 = 7.238E-08 Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 0.0000E+00 iter # 4 total cpu time : 7549.7 secs av.it.: 11.1 thresh= 2.690E-05 alpha_mix = 0.500 |ddv_scf|^2 = 4.600E-10 Pert. # 1: Fermi energy shift (Ry) = -1.3786E-25 0.0000E+00 iter # 5 total cpu time : 7715.1 secs av.it.: 12.0 thresh= 2.145E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.135E-11 Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 0.0000E+00 iter # 6 total cpu time : 7882.8 secs av.it.: 12.6 thresh= 3.368E-07 alpha_mix = 0.500 |ddv_scf|^2 = 4.341E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 8072.9 secs av.it.: 12.8 thresh= 2.084E-08 alpha_mix = 0.500 |ddv_scf|^2 = 6.419E-15 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -6.6174E-24 0.0000E+00 iter # 1 total cpu time : 8507.4 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 8.912E-05 Pert. # 1: Fermi energy shift (Ry) = -6.6174E-24 0.0000E+00 iter # 2 total cpu time : 8678.0 secs av.it.: 12.7 thresh= 9.441E-04 alpha_mix = 0.500 |ddv_scf|^2 = 3.303E-04 Pert. # 1: Fermi energy shift (Ry) = -1.3235E-23 0.0000E+00 iter # 3 total cpu time : 8843.0 secs av.it.: 11.1 thresh= 1.817E-03 alpha_mix = 0.500 |ddv_scf|^2 = 6.039E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 9011.1 secs av.it.: 12.4 thresh= 2.458E-05 alpha_mix = 0.500 |ddv_scf|^2 = 1.817E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 9180.6 secs av.it.: 12.3 thresh= 4.263E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.066E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 9349.9 secs av.it.: 13.0 thresh= 1.033E-06 alpha_mix = 0.500 |ddv_scf|^2 = 2.527E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 9518.8 secs av.it.: 12.5 thresh= 1.590E-07 alpha_mix = 0.500 |ddv_scf|^2 = 2.783E-13 Pert. # 1: Fermi energy shift (Ry) = 2.2058E-24 0.0000E+00 iter # 8 total cpu time : 9708.8 secs av.it.: 12.6 thresh= 5.276E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.105E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 9895.3 secs av.it.: 13.0 thresh= 1.051E-08 alpha_mix = 0.500 |ddv_scf|^2 = 2.279E-15 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 10 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 10301.4 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.447E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 10470.0 secs av.it.: 12.1 thresh= 1.203E-05 alpha_mix = 0.500 |ddv_scf|^2 = 2.643E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 10639.5 secs av.it.: 11.8 thresh= 5.141E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.051E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 10805.5 secs av.it.: 11.3 thresh= 1.025E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.692E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 10973.6 secs av.it.: 12.2 thresh= 4.114E-08 alpha_mix = 0.500 |ddv_scf|^2 = 2.624E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 11156.7 secs av.it.: 11.4 thresh= 1.620E-08 alpha_mix = 0.500 |ddv_scf|^2 = 9.272E-16 End of self-consistent calculation Convergence has been achieved Representation # 9 modes # 11 12 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -3.5679E-25 1.3334E-37 Pert. # 2: Fermi energy shift (Ry) = -4.1359E-25 -5.0154E-37 iter # 1 total cpu time : 11748.2 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 5.278E-09 Pert. # 1: Fermi energy shift (Ry) = 1.1288E-24 -2.4181E-40 Pert. # 2: Fermi energy shift (Ry) = 3.4466E-25 -1.4694E-39 iter # 2 total cpu time : 11985.1 secs av.it.: 13.9 thresh= 7.265E-06 alpha_mix = 0.500 |ddv_scf|^2 = 7.136E-10 Pert. # 1: Fermi energy shift (Ry) = 2.5242E-26 3.4097E-41 Pert. # 2: Fermi energy shift (Ry) = -6.8932E-26 6.1224E-41 iter # 3 total cpu time : 12220.7 secs av.it.: 13.2 thresh= 2.671E-06 alpha_mix = 0.500 |ddv_scf|^2 = 6.150E-11 Pert. # 1: Fermi energy shift (Ry) = 8.9072E-25 4.8432E-41 Pert. # 2: Fermi energy shift (Ry) = -1.5854E-24 1.8367E-40 iter # 4 total cpu time : 12451.2 secs av.it.: 12.0 thresh= 7.842E-07 alpha_mix = 0.500 |ddv_scf|^2 = 6.093E-13 Pert. # 1: Fermi energy shift (Ry) = 1.6714E-24 1.2395E-41 Pert. # 2: Fermi energy shift (Ry) = -2.3437E-24 0.0000E+00 iter # 5 total cpu time : 12688.8 secs av.it.: 14.8 thresh= 7.806E-08 alpha_mix = 0.500 |ddv_scf|^2 = 5.154E-15 End of self-consistent calculation Convergence has been achieved Representation # 10 modes # 13 14 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -3.2586E-24 -1.8463E-37 Pert. # 2: Fermi energy shift (Ry) = 1.7647E-23 -2.5077E-37 iter # 1 total cpu time : 13395.3 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 4.359E-07 Pert. # 1: Fermi energy shift (Ry) = 7.9459E-25 -2.2579E-39 Pert. # 2: Fermi energy shift (Ry) = -4.4116E-24 -6.8571E-39 iter # 2 total cpu time : 13626.4 secs av.it.: 13.2 thresh= 6.603E-05 alpha_mix = 0.500 |ddv_scf|^2 = 6.198E-09 Pert. # 1: Fermi energy shift (Ry) = 3.4651E-24 9.6163E-40 Pert. # 2: Fermi energy shift (Ry) = 2.2058E-24 9.7958E-40 iter # 3 total cpu time : 13862.5 secs av.it.: 13.4 thresh= 7.873E-06 alpha_mix = 0.500 |ddv_scf|^2 = 2.728E-10 Pert. # 1: Fermi energy shift (Ry) = -1.8229E-24 -8.9728E-42 Pert. # 2: Fermi energy shift (Ry) = -8.8233E-24 -2.4489E-40 iter # 4 total cpu time : 14096.2 secs av.it.: 14.1 thresh= 1.652E-06 alpha_mix = 0.500 |ddv_scf|^2 = 2.527E-12 Pert. # 1: Fermi energy shift (Ry) = 1.6669E-24 -8.9728E-42 Pert. # 2: Fermi energy shift (Ry) = -4.4116E-24 -2.4489E-40 iter # 5 total cpu time : 14329.4 secs av.it.: 14.1 thresh= 1.590E-07 alpha_mix = 0.500 |ddv_scf|^2 = 2.125E-13 Pert. # 1: Fermi energy shift (Ry) = 1.9470E-24 -8.9728E-42 Pert. # 2: Fermi energy shift (Ry) = -8.8233E-24 -2.4489E-40 iter # 6 total cpu time : 14573.5 secs av.it.: 14.5 thresh= 4.610E-08 alpha_mix = 0.500 |ddv_scf|^2 = 3.184E-15 End of self-consistent calculation Convergence has been achieved Representation # 11 modes # 15 16 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.2848E-25 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 4.4116E-24 0.0000E+00 iter # 1 total cpu time : 15268.2 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 3.881E-07 Pert. # 1: Fermi energy shift (Ry) = -5.0803E-25 4.5050E-41 Pert. # 2: Fermi energy shift (Ry) = 2.6711E-25 9.1835E-41 iter # 2 total cpu time : 15497.1 secs av.it.: 13.4 thresh= 6.230E-05 alpha_mix = 0.500 |ddv_scf|^2 = 4.291E-09 Pert. # 1: Fermi energy shift (Ry) = 1.1293E-24 2.2525E-41 Pert. # 2: Fermi energy shift (Ry) = 2.4126E-25 4.5918E-41 iter # 3 total cpu time : 15731.9 secs av.it.: 13.9 thresh= 6.551E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.642E-10 Pert. # 1: Fermi energy shift (Ry) = -8.4893E-26 1.1262E-41 Pert. # 2: Fermi energy shift (Ry) = 6.8932E-26 2.2959E-41 iter # 4 total cpu time : 15963.7 secs av.it.: 14.5 thresh= 1.281E-06 alpha_mix = 0.500 |ddv_scf|^2 = 3.202E-12 Pert. # 1: Fermi energy shift (Ry) = -8.7755E-26 1.1262E-41 Pert. # 2: Fermi energy shift (Ry) = -6.2039E-25 2.2959E-41 iter # 5 total cpu time : 16191.5 secs av.it.: 14.1 thresh= 1.789E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.975E-13 Pert. # 1: Fermi energy shift (Ry) = -3.7157E-25 1.1262E-41 Pert. # 2: Fermi energy shift (Ry) = -2.0680E-25 2.2959E-41 iter # 6 total cpu time : 16435.5 secs av.it.: 14.2 thresh= 4.444E-08 alpha_mix = 0.500 |ddv_scf|^2 = 2.288E-15 End of self-consistent calculation Convergence has been achieved Representation # 12 modes # 17 18 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -3.4403E-24 -1.9811E-38 Pert. # 2: Fermi energy shift (Ry) = 4.9631E-24 9.4040E-38 iter # 1 total cpu time : 17122.8 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.133E-08 Pert. # 1: Fermi energy shift (Ry) = 1.4872E-24 9.7517E-40 Pert. # 2: Fermi energy shift (Ry) = -5.5145E-25 1.2245E-39 iter # 2 total cpu time : 17352.5 secs av.it.: 13.5 thresh= 1.065E-05 alpha_mix = 0.500 |ddv_scf|^2 = 1.010E-09 Pert. # 1: Fermi energy shift (Ry) = 1.1762E-24 1.8257E-40 Pert. # 2: Fermi energy shift (Ry) = 5.1699E-25 2.4489E-40 iter # 3 total cpu time : 17583.2 secs av.it.: 13.6 thresh= 3.178E-06 alpha_mix = 0.500 |ddv_scf|^2 = 7.337E-11 Pert. # 1: Fermi energy shift (Ry) = 1.1837E-24 2.7710E-40 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-25 -3.0612E-40 iter # 4 total cpu time : 17806.1 secs av.it.: 11.3 thresh= 8.566E-07 alpha_mix = 0.500 |ddv_scf|^2 = 3.590E-14 Pert. # 1: Fermi energy shift (Ry) = 1.0649E-24 4.9836E-40 Pert. # 2: Fermi energy shift (Ry) = -5.1699E-25 -7.3468E-40 iter # 5 total cpu time : 18046.9 secs av.it.: 12.9 thresh= 1.895E-08 alpha_mix = 0.500 |ddv_scf|^2 = 5.517E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.179193 [THz] = -5.977228 [cm-1] freq ( 2) = -0.179193 [THz] = -5.977228 [cm-1] freq ( 3) = 0.167573 [THz] = 5.589645 [cm-1] freq ( 4) = 5.521724 [THz] = 184.184883 [cm-1] freq ( 5) = 5.521724 [THz] = 184.184883 [cm-1] freq ( 6) = 7.098409 [THz] = 236.777443 [cm-1] freq ( 7) = 11.975222 [THz] = 399.450417 [cm-1] freq ( 8) = 11.975222 [THz] = 399.450418 [cm-1] freq ( 9) = 13.530765 [THz] = 451.337743 [cm-1] freq ( 10) = 13.530765 [THz] = 451.337744 [cm-1] freq ( 11) = 13.774498 [THz] = 459.467802 [cm-1] freq ( 12) = 16.264386 [THz] = 542.521507 [cm-1] freq ( 13) = 16.482385 [THz] = 549.793184 [cm-1] freq ( 14) = 16.515551 [THz] = 550.899475 [cm-1] freq ( 15) = 24.881731 [THz] = 829.965208 [cm-1] freq ( 16) = 24.881731 [THz] = 829.965208 [cm-1] freq ( 17) = 38.025913 [THz] = 1268.407914 [cm-1] freq ( 18) = 38.025913 [THz] = 1268.407914 [cm-1] ************************************************************************** Mode symmetry, D_6h(6/mmm) point group: freq ( 1- 2) = -6.0 [cm-1] --> E_1u I freq ( 3- 3) = 5.6 [cm-1] --> A_2u I freq ( 4- 5) = 184.2 [cm-1] --> E_1u I freq ( 6- 6) = 236.8 [cm-1] --> A_2u I freq ( 7- 8) = 399.5 [cm-1] --> E_1g R freq ( 9- 10) = 451.3 [cm-1] --> E_1u I freq ( 11- 11) = 459.5 [cm-1] --> A_2u I freq ( 12- 12) = 542.5 [cm-1] --> B_2u freq ( 13- 13) = 549.8 [cm-1] --> B_1g freq ( 14- 14) = 550.9 [cm-1] --> A_1g R freq ( 15- 16) = 830.0 [cm-1] --> E_2u freq ( 17- 18) = 1268.4 [cm-1] --> E_2g R electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 16.811664 states/spin/Ry/Unit Cell at Ef= 17.540638 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz lambda( 4)= 0.1385 gamma= 67.79 GHz lambda( 5)= 0.1385 gamma= 67.79 GHz lambda( 6)= 0.0003 gamma= 0.25 GHz lambda( 7)= 0.0997 gamma= 229.45 GHz lambda( 8)= 0.0997 gamma= 229.45 GHz lambda( 9)= 0.0393 gamma= 115.48 GHz lambda( 10)= 0.0393 gamma= 115.48 GHz lambda( 11)= 0.0000 gamma= 0.05 GHz lambda( 12)= 0.0000 gamma= 0.00 GHz lambda( 13)= 0.0562 gamma= 245.06 GHz lambda( 14)= 0.1078 gamma= 472.16 GHz lambda( 15)= 0.0010 gamma= 9.79 GHz lambda( 16)= 0.0010 gamma= 9.79 GHz lambda( 17)= 0.1839 gamma= 4268.48 GHz lambda( 18)= 0.1839 gamma= 4268.48 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 16.077444 states/spin/Ry/Unit Cell at Ef= 17.538854 eV lambda( 1)= 0.0000 gamma= 0.01 GHz lambda( 2)= 0.0000 gamma= 0.01 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz lambda( 4)= 0.1018 gamma= 47.67 GHz lambda( 5)= 0.1018 gamma= 47.67 GHz lambda( 6)= 0.0088 gamma= 6.78 GHz lambda( 7)= 0.0542 gamma= 119.43 GHz lambda( 8)= 0.0542 gamma= 119.43 GHz lambda( 9)= 0.0253 gamma= 71.01 GHz lambda( 10)= 0.0253 gamma= 71.01 GHz lambda( 11)= 0.0028 gamma= 8.14 GHz lambda( 12)= 0.0004 gamma= 1.49 GHz lambda( 13)= 0.0333 gamma= 138.75 GHz lambda( 14)= 0.0593 gamma= 248.26 GHz lambda( 15)= 0.0016 gamma= 15.63 GHz lambda( 16)= 0.0016 gamma= 15.63 GHz lambda( 17)= 0.0884 gamma= 1962.75 GHz lambda( 18)= 0.0884 gamma= 1962.75 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 15.616445 states/spin/Ry/Unit Cell at Ef= 17.535413 eV lambda( 1)= 0.0000 gamma= 0.02 GHz lambda( 2)= 0.0000 gamma= 0.02 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz lambda( 4)= 0.0833 gamma= 37.87 GHz lambda( 5)= 0.0833 gamma= 37.87 GHz lambda( 6)= 0.0140 gamma= 10.53 GHz lambda( 7)= 0.0363 gamma= 77.55 GHz lambda( 8)= 0.0363 gamma= 77.55 GHz lambda( 9)= 0.0217 gamma= 59.23 GHz lambda( 10)= 0.0217 gamma= 59.23 GHz lambda( 11)= 0.0118 gamma= 33.28 GHz lambda( 12)= 0.0015 gamma= 6.04 GHz lambda( 13)= 0.0226 gamma= 91.71 GHz lambda( 14)= 0.0395 gamma= 160.82 GHz lambda( 15)= 0.0023 gamma= 21.14 GHz lambda( 16)= 0.0023 gamma= 21.14 GHz lambda( 17)= 0.0581 gamma= 1253.70 GHz lambda( 18)= 0.0581 gamma= 1253.70 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 15.286031 states/spin/Ry/Unit Cell at Ef= 17.531218 eV lambda( 1)= 0.0000 gamma= 0.03 GHz lambda( 2)= 0.0000 gamma= 0.03 GHz lambda( 3)= 0.0000 gamma= 0.01 GHz lambda( 4)= 0.0766 gamma= 34.08 GHz lambda( 5)= 0.0766 gamma= 34.08 GHz lambda( 6)= 0.0186 gamma= 13.66 GHz lambda( 7)= 0.0271 gamma= 56.80 GHz lambda( 8)= 0.0271 gamma= 56.80 GHz lambda( 9)= 0.0201 gamma= 53.74 GHz lambda( 10)= 0.0201 gamma= 53.74 GHz lambda( 11)= 0.0190 gamma= 52.72 GHz lambda( 12)= 0.0023 gamma= 8.80 GHz lambda( 13)= 0.0177 gamma= 70.19 GHz lambda( 14)= 0.0291 gamma= 115.84 GHz lambda( 15)= 0.0026 gamma= 23.88 GHz lambda( 16)= 0.0026 gamma= 23.88 GHz lambda( 17)= 0.0436 gamma= 919.36 GHz lambda( 18)= 0.0436 gamma= 919.36 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 15.025179 states/spin/Ry/Unit Cell at Ef= 17.526237 eV lambda( 1)= 0.0000 gamma= 0.04 GHz lambda( 2)= 0.0000 gamma= 0.04 GHz lambda( 3)= 0.0000 gamma= 0.03 GHz lambda( 4)= 0.0727 gamma= 31.80 GHz lambda( 5)= 0.0727 gamma= 31.80 GHz lambda( 6)= 0.0236 gamma= 17.06 GHz lambda( 7)= 0.0217 gamma= 44.70 GHz lambda( 8)= 0.0217 gamma= 44.70 GHz lambda( 9)= 0.0193 gamma= 50.79 GHz lambda( 10)= 0.0193 gamma= 50.79 GHz lambda( 11)= 0.0238 gamma= 64.73 GHz lambda( 12)= 0.0026 gamma= 9.96 GHz lambda( 13)= 0.0154 gamma= 59.90 GHz lambda( 14)= 0.0231 gamma= 90.35 GHz lambda( 15)= 0.0030 gamma= 26.23 GHz lambda( 16)= 0.0030 gamma= 26.21 GHz lambda( 17)= 0.0348 gamma= 722.83 GHz lambda( 18)= 0.0348 gamma= 722.82 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 14.811549 states/spin/Ry/Unit Cell at Ef= 17.520425 eV lambda( 1)= 0.0000 gamma= 0.05 GHz lambda( 2)= 0.0000 gamma= 0.05 GHz lambda( 3)= 0.0000 gamma= 0.08 GHz lambda( 4)= 0.0692 gamma= 29.86 GHz lambda( 5)= 0.0692 gamma= 29.85 GHz lambda( 6)= 0.0289 gamma= 20.61 GHz lambda( 7)= 0.0183 gamma= 37.16 GHz lambda( 8)= 0.0183 gamma= 37.15 GHz lambda( 9)= 0.0188 gamma= 48.79 GHz lambda( 10)= 0.0188 gamma= 48.79 GHz lambda( 11)= 0.0275 gamma= 73.67 GHz lambda( 12)= 0.0029 gamma= 10.95 GHz lambda( 13)= 0.0143 gamma= 54.76 GHz lambda( 14)= 0.0194 gamma= 74.87 GHz lambda( 15)= 0.0033 gamma= 28.92 GHz lambda( 16)= 0.0033 gamma= 28.89 GHz lambda( 17)= 0.0290 gamma= 593.01 GHz lambda( 18)= 0.0290 gamma= 592.99 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 14.638081 states/spin/Ry/Unit Cell at Ef= 17.513662 eV lambda( 1)= 0.0000 gamma= 0.07 GHz lambda( 2)= 0.0000 gamma= 0.07 GHz lambda( 3)= 0.0000 gamma= 0.14 GHz lambda( 4)= 0.0662 gamma= 28.21 GHz lambda( 5)= 0.0662 gamma= 28.20 GHz lambda( 6)= 0.0343 gamma= 24.16 GHz lambda( 7)= 0.0161 gamma= 32.29 GHz lambda( 8)= 0.0161 gamma= 32.27 GHz lambda( 9)= 0.0185 gamma= 47.44 GHz lambda( 10)= 0.0185 gamma= 47.44 GHz lambda( 11)= 0.0305 gamma= 80.93 GHz lambda( 12)= 0.0033 gamma= 12.31 GHz lambda( 13)= 0.0137 gamma= 52.09 GHz lambda( 14)= 0.0170 gamma= 64.88 GHz lambda( 15)= 0.0037 gamma= 31.82 GHz lambda( 16)= 0.0037 gamma= 31.76 GHz lambda( 17)= 0.0248 gamma= 501.26 GHz lambda( 18)= 0.0248 gamma= 501.23 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 14.501782 states/spin/Ry/Unit Cell at Ef= 17.505745 eV lambda( 1)= 0.0000 gamma= 0.10 GHz lambda( 2)= 0.0000 gamma= 0.10 GHz lambda( 3)= 0.0000 gamma= 0.22 GHz lambda( 4)= 0.0637 gamma= 26.91 GHz lambda( 5)= 0.0637 gamma= 26.89 GHz lambda( 6)= 0.0394 gamma= 27.50 GHz lambda( 7)= 0.0146 gamma= 29.05 GHz lambda( 8)= 0.0146 gamma= 29.03 GHz lambda( 9)= 0.0184 gamma= 46.66 GHz lambda( 10)= 0.0184 gamma= 46.66 GHz lambda( 11)= 0.0329 gamma= 86.41 GHz lambda( 12)= 0.0038 gamma= 13.94 GHz lambda( 13)= 0.0135 gamma= 50.69 GHz lambda( 14)= 0.0154 gamma= 58.13 GHz lambda( 15)= 0.0040 gamma= 34.72 GHz lambda( 16)= 0.0040 gamma= 34.65 GHz lambda( 17)= 0.0216 gamma= 433.42 GHz lambda( 18)= 0.0216 gamma= 433.37 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 14.396189 states/spin/Ry/Unit Cell at Ef= 17.496477 eV lambda( 1)= 0.0000 gamma= 0.14 GHz lambda( 2)= 0.0000 gamma= 0.14 GHz lambda( 3)= 0.0000 gamma= 0.30 GHz lambda( 4)= 0.0619 gamma= 25.94 GHz lambda( 5)= 0.0618 gamma= 25.92 GHz lambda( 6)= 0.0439 gamma= 30.43 GHz lambda( 7)= 0.0136 gamma= 26.83 GHz lambda( 8)= 0.0136 gamma= 26.80 GHz lambda( 9)= 0.0184 gamma= 46.31 GHz lambda( 10)= 0.0184 gamma= 46.31 GHz lambda( 11)= 0.0345 gamma= 90.05 GHz lambda( 12)= 0.0043 gamma= 15.65 GHz lambda( 13)= 0.0134 gamma= 49.95 GHz lambda( 14)= 0.0142 gamma= 53.43 GHz lambda( 15)= 0.0044 gamma= 37.54 GHz lambda( 16)= 0.0044 gamma= 37.46 GHz lambda( 17)= 0.0192 gamma= 381.54 GHz lambda( 18)= 0.0192 gamma= 381.48 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 14.311475 states/spin/Ry/Unit Cell at Ef= 17.485735 eV lambda( 1)= 0.0000 gamma= 0.17 GHz lambda( 2)= 0.0000 gamma= 0.17 GHz lambda( 3)= 0.0000 gamma= 0.38 GHz lambda( 4)= 0.0605 gamma= 25.22 GHz lambda( 5)= 0.0605 gamma= 25.20 GHz lambda( 6)= 0.0477 gamma= 32.84 GHz lambda( 7)= 0.0129 gamma= 25.25 GHz lambda( 8)= 0.0129 gamma= 25.22 GHz lambda( 9)= 0.0185 gamma= 46.26 GHz lambda( 10)= 0.0185 gamma= 46.25 GHz lambda( 11)= 0.0355 gamma= 92.07 GHz lambda( 12)= 0.0048 gamma= 17.26 GHz lambda( 13)= 0.0133 gamma= 49.54 GHz lambda( 14)= 0.0134 gamma= 50.08 GHz lambda( 15)= 0.0048 gamma= 40.24 GHz lambda( 16)= 0.0047 gamma= 40.14 GHz lambda( 17)= 0.0172 gamma= 340.79 GHz lambda( 18)= 0.0172 gamma= 340.71 GHz Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.1581948 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 11 3 2088 527 81 Max 29 12 4 2103 536 94 Sum 1813 745 211 133969 34005 5479 Using Slab Decomposition Title: Electron-phonon coefficients for LuH13 bravais-lattice index = 0 lattice parameter (alat) = 5.7713 a.u. unit-cell volume = 350.7844 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 23 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 800.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.771309 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.107107 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.474584 ) PseudoPot. # 1 for Mo read from file: ./Mo.UPF MD5 check sum: d3427e92fd2da0453b588a7be71f2e30 Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1229 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: ./Ti.UPF MD5 check sum: 81efc5dcfc766b1988d0e9345a4ce318 Pseudo is Projector augmented-wave + core cor, Zval = 12.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: ./B.UPF MD5 check sum: 8174467d07f38ae72de57b1fae518313 Pseudo is Projector augmented-wave + core cor, Zval = 3.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1059 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.90000 Mo( 1.00) Ti 12.00 47.90000 Ti( 1.00) B 3.00 10.80000 B ( 1.00) 24 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Mo tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.0000000 0.0000000 1.0535535 ) 3 B tau( 3) = ( -0.0000000 0.5773503 0.5382662 ) 4 B tau( 4) = ( 0.5000000 0.2886751 1.5688408 ) 5 B tau( 5) = ( 0.5000000 0.2886751 0.5382662 ) 6 B tau( 6) = ( -0.0000000 0.5773503 1.5688408 ) number of k points= 1056 Methfessel-Paxton smearing, width (Ry)= 0.0300 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 133969 G-vectors FFT dimensions: ( 54, 54, 120) Smooth grid: 34005 G-vectors FFT dimensions: ( 36, 36, 72) Estimated max dynamical RAM per process > 13.86 MB Estimated total dynamical RAM > 887.11 MB The potential is recalculated from file : ./tmp/_ph0/Mo1Ti1B4.q_2/Mo1Ti1B4.save/charge-density Starting wfcs are 36 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 26.0 total cpu time spent up to now is 143.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.5386 ev Writing config to output data dir ./tmp/_ph0/Mo1Ti1B4.q_2/Mo1Ti1B4.save/ Possibly too few bands at point 1 0.00000 0.00000 0.00000 Possibly too few bands at point 2 0.00000 0.00000 0.15819 Possibly too few bands at point 3 0.00000 0.00000 0.03955 Possibly too few bands at point 4 0.00000 0.00000 0.19774 Possibly too few bands at point 5 0.00000 0.00000 0.07910 Possibly too few bands at point 6 0.00000 0.00000 0.23729 Possibly too few bands at point 7 0.00000 0.00000 0.11865 Possibly too few bands at point 8 0.00000 0.00000 0.27684 Possibly too few bands at point 9 0.00000 0.00000 0.15819 Possibly too few bands at point 10 0.00000 0.00000 0.31639 Possibly too few bands at point 11 0.00000 0.00000 0.19774 Possibly too few bands at point 12 0.00000 0.00000 0.35594 Possibly too few bands at point 13 0.00000 0.00000 -0.23729 Possibly too few bands at point 14 0.00000 0.00000 -0.07910 Possibly too few bands at point 15 0.00000 0.05774 0.00000 Possibly too few bands at point 16 0.00000 0.05774 0.15819 Possibly too few bands at point 17 0.00000 0.05774 0.03955 Possibly too few bands at point 18 0.00000 0.05774 0.19774 Possibly too few bands at point 19 0.00000 0.05774 0.07910 Possibly too few bands at point 21 0.00000 0.05774 0.11865 Possibly too few bands at point 22 0.00000 0.05774 0.27684 Possibly too few bands at point 23 0.00000 0.05774 0.15819 Possibly too few bands at point 24 0.00000 0.05774 0.31639 Possibly too few bands at point 25 0.00000 0.05774 0.19774 Possibly too few bands at point 26 0.00000 0.05774 0.35594 Possibly too few bands at point 28 0.00000 0.05774 -0.07910 Possibly too few bands at point 29 0.00000 0.11547 0.00000 Possibly too few bands at point 30 0.00000 0.11547 0.15819 Possibly too few bands at point 31 0.00000 0.11547 0.03955 Possibly too few bands at point 33 0.00000 0.11547 0.07910 Possibly too few bands at point 35 0.00000 0.11547 0.11865 Possibly too few bands at point 37 0.00000 0.11547 0.15819 Possibly too few bands at point 38 0.00000 0.11547 0.31639 Possibly too few bands at point 40 0.00000 0.11547 0.35594 Possibly too few bands at point 42 0.00000 0.11547 -0.07910 Possibly too few bands at point 155 0.05000 0.08660 0.00000 Possibly too few bands at point 156 0.05000 0.08660 0.15819 Possibly too few bands at point 157 0.05000 0.08660 0.03955 Possibly too few bands at point 159 0.05000 0.08660 0.07910 Possibly too few bands at point 161 0.05000 0.08660 0.11865 Possibly too few bands at point 163 0.05000 0.08660 0.15819 Possibly too few bands at point 164 0.05000 0.08660 0.31639 Possibly too few bands at point 166 0.05000 0.08660 0.35594 Possibly too few bands at point 168 0.05000 0.08660 -0.07910 Possibly too few bands at point 169 0.05000 0.14434 0.00000 Possibly too few bands at point 171 0.05000 0.14434 0.03955 Possibly too few bands at point 173 0.05000 0.14434 0.07910 Possibly too few bands at point 175 0.05000 0.14434 0.11865 Possibly too few bands at point 180 0.05000 0.14434 0.35594 Possibly too few bands at point 182 0.05000 0.14434 -0.07910 Possibly too few bands at point 281 0.10000 0.17321 0.00000 Possibly too few bands at point 617 0.00000 0.00000 -0.03955 Possibly too few bands at point 618 0.00000 0.00000 0.11865 Possibly too few bands at point 619 0.00000 0.00000 -0.07910 Possibly too few bands at point 620 0.00000 0.00000 0.07910 Possibly too few bands at point 621 0.00000 0.00000 -0.11865 Possibly too few bands at point 622 0.00000 0.00000 0.03955 Possibly too few bands at point 623 0.00000 0.00000 -0.15819 Possibly too few bands at point 624 0.00000 0.00000 0.00000 Possibly too few bands at point 625 0.00000 0.00000 -0.19774 Possibly too few bands at point 626 0.00000 0.00000 -0.03955 Possibly too few bands at point 627 0.00000 -0.05774 -0.03955 Possibly too few bands at point 628 0.00000 -0.05774 0.11865 Possibly too few bands at point 629 0.00000 -0.05774 -0.07910 Possibly too few bands at point 630 0.00000 -0.05774 0.07910 Possibly too few bands at point 631 0.00000 -0.05774 -0.11865 Possibly too few bands at point 632 0.00000 -0.05774 0.03955 Possibly too few bands at point 633 0.00000 -0.05774 -0.15819 Possibly too few bands at point 634 0.00000 -0.05774 0.00000 Possibly too few bands at point 635 0.00000 -0.05774 -0.19774 Possibly too few bands at point 636 0.00000 -0.05774 -0.03955 Possibly too few bands at point 637 0.00000 -0.11547 -0.03955 Possibly too few bands at point 638 0.00000 -0.11547 0.11865 Possibly too few bands at point 639 0.00000 -0.11547 -0.07910 Possibly too few bands at point 640 0.00000 -0.11547 0.07910 Possibly too few bands at point 641 0.00000 -0.11547 -0.11865 Possibly too few bands at point 642 0.00000 -0.11547 0.03955 Possibly too few bands at point 643 0.00000 -0.11547 -0.15819 Possibly too few bands at point 644 0.00000 -0.11547 0.00000 Possibly too few bands at point 646 0.00000 -0.11547 -0.03955 Possibly too few bands at point 727 -0.05000 -0.08660 -0.03955 Possibly too few bands at point 728 -0.05000 -0.08660 0.11865 Possibly too few bands at point 729 -0.05000 -0.08660 -0.07910 Possibly too few bands at point 730 -0.05000 -0.08660 0.07910 Possibly too few bands at point 731 -0.05000 -0.08660 -0.11865 Possibly too few bands at point 732 -0.05000 -0.08660 0.03955 Possibly too few bands at point 733 -0.05000 -0.08660 -0.15819 Possibly too few bands at point 734 -0.05000 -0.08660 0.00000 Possibly too few bands at point 736 -0.05000 -0.08660 -0.03955 Possibly too few bands at point 737 -0.05000 -0.14434 -0.03955 Possibly too few bands at point 738 -0.05000 -0.14434 0.11865 Possibly too few bands at point 739 -0.05000 -0.14434 -0.07910 Possibly too few bands at point 740 -0.05000 -0.14434 0.07910 Possibly too few bands at point 741 -0.05000 -0.14434 -0.11865 Possibly too few bands at point 742 -0.05000 -0.14434 0.03955 Possibly too few bands at point 744 -0.05000 -0.14434 0.00000 Possibly too few bands at point 746 -0.05000 -0.14434 -0.03955 Possibly too few bands at point 824 -0.10000 -0.17321 0.00000 Electron-phonon coefficients for LuH13 bravais-lattice index = 0 lattice parameter (alat) = 5.7713 a.u. unit-cell volume = 350.7844 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 kinetic-energy cut-off = 80.0000 Ry charge density cut-off = 800.0000 Ry convergence threshold = 1.0E-14 beta = 0.5000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.77131 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) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 2.1071 ) 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 0.4746 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Mo 95.9000 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Ti 47.9000 tau( 2) = ( 0.00000 0.00000 1.05355 ) 3 B 10.8000 tau( 3) = ( -0.00000 0.57735 0.53827 ) 4 B 10.8000 tau( 4) = ( 0.50000 0.28868 1.56884 ) 5 B 10.8000 tau( 5) = ( 0.50000 0.28868 0.53827 ) 6 B 10.8000 tau( 6) = ( -0.00000 0.57735 1.56884 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.1581948 ) 12 Sym.Ops. (no q -> -q+G ) G cutoff = 674.9614 ( 2103 G-vectors) FFT grid: ( 54, 54,120) G cutoff = 269.9846 ( 529 G-vectors) smooth grid: ( 36, 36, 72) number of k points= 1056 Methfessel-Paxton smearing, width (Ry)= 0.0300 PseudoPot. # 1 for Mo read from file: ./Mo.UPF MD5 check sum: d3427e92fd2da0453b588a7be71f2e30 Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1229 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: ./Ti.UPF MD5 check sum: 81efc5dcfc766b1988d0e9345a4ce318 Pseudo is Projector augmented-wave + core cor, Zval = 12.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: ./B.UPF MD5 check sum: 8174467d07f38ae72de57b1fae518313 Pseudo is Projector augmented-wave + core cor, Zval = 3.0 Generated using 'atomic' code by A. Dal Corso v.7.0 Shape of augmentation charge: PSQ Using radial grid of 1059 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_6v (6mm) point group: Atomic displacements: There are 12 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 2 modes - To be done Representation 8 2 modes - To be done Representation 9 2 modes - To be done Representation 10 2 modes - To be done Representation 11 2 modes - To be done Representation 12 2 modes - To be done Alpha used in Ewald sum = 2.8000 PHONON : 2h39m CPU 5h15m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 19461.9 secs av.it.: 9.4 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 8.311E-02 iter # 2 total cpu time : 19812.8 secs av.it.: 14.6 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 9.737E+01 iter # 3 total cpu time : 20180.7 secs av.it.: 14.6 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.074E-01 iter # 4 total cpu time : 20549.9 secs av.it.: 13.3 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 3.232E-01 iter # 5 total cpu time : 20915.0 secs av.it.: 12.7 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.308E-03 iter # 6 total cpu time : 21281.1 secs av.it.: 11.5 thresh= 3.616E-03 alpha_mix = 0.500 |ddv_scf|^2 = 1.516E-04 iter # 7 total cpu time : 21640.9 secs av.it.: 11.2 thresh= 1.231E-03 alpha_mix = 0.500 |ddv_scf|^2 = 7.859E-06 iter # 8 total cpu time : 22004.9 secs av.it.: 8.8 thresh= 2.803E-04 alpha_mix = 0.500 |ddv_scf|^2 = 3.949E-08 iter # 9 total cpu time : 22371.4 secs av.it.: 11.2 thresh= 1.987E-05 alpha_mix = 0.500 |ddv_scf|^2 = 5.097E-08 iter # 10 total cpu time : 22730.8 secs av.it.: 8.8 thresh= 2.258E-05 alpha_mix = 0.500 |ddv_scf|^2 = 1.573E-10 iter # 11 total cpu time : 23093.3 secs av.it.: 10.5 thresh= 1.254E-06 alpha_mix = 0.500 |ddv_scf|^2 = 2.254E-09 iter # 12 total cpu time : 23455.3 secs av.it.: 8.8 thresh= 4.748E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.537E-11 iter # 13 total cpu time : 23813.0 secs av.it.: 10.9 thresh= 3.920E-07 alpha_mix = 0.500 |ddv_scf|^2 = 3.152E-12 iter # 14 total cpu time : 24175.7 secs av.it.: 10.6 thresh= 1.775E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.146E-12 iter # 15 total cpu time : 24537.8 secs av.it.: 10.1 thresh= 1.070E-07 alpha_mix = 0.500 |ddv_scf|^2 = 3.102E-13 iter # 16 total cpu time : 24903.7 secs av.it.: 11.9 thresh= 5.569E-08 alpha_mix = 0.500 |ddv_scf|^2 = 9.214E-14 iter # 17 total cpu time : 25271.6 secs av.it.: 11.7 thresh= 3.035E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.505E-12 iter # 18 total cpu time : 25617.6 secs av.it.: 7.8 thresh= 1.227E-07 alpha_mix = 0.500 |ddv_scf|^2 = 5.879E-14 iter # 19 total cpu time : 25982.2 secs av.it.: 11.4 thresh= 2.425E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.088E-13 iter # 20 total cpu time : 26342.8 secs av.it.: 9.2 thresh= 3.299E-08 alpha_mix = 0.500 |ddv_scf|^2 = 4.095E-14 iter # 21 total cpu time : 26700.7 secs av.it.: 10.9 thresh= 2.024E-08 alpha_mix = 0.500 |ddv_scf|^2 = 3.539E-14 iter # 22 total cpu time : 27061.7 secs av.it.: 9.3 thresh= 1.881E-08 alpha_mix = 0.500 |ddv_scf|^2 = 5.126E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 27985.7 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 8.183E-02 iter # 2 total cpu time : 28357.0 secs av.it.: 14.6 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.029E+02 iter # 3 total cpu time : 28724.5 secs av.it.: 14.6 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.985E-02 iter # 4 total cpu time : 29096.4 secs av.it.: 13.3 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 3.987E-01 iter # 5 total cpu time : 29451.2 secs av.it.: 12.9 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 2.141E-03 iter # 6 total cpu time : 29818.7 secs av.it.: 10.9 thresh= 4.627E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.956E-04 iter # 7 total cpu time : 30178.3 secs av.it.: 10.9 thresh= 1.719E-03 alpha_mix = 0.500 |ddv_scf|^2 = 8.809E-05 iter # 8 total cpu time : 30538.9 secs av.it.: 8.7 thresh= 9.385E-04 alpha_mix = 0.500 |ddv_scf|^2 = 1.630E-07 iter # 9 total cpu time : 30904.0 secs av.it.: 10.3 thresh= 4.038E-05 alpha_mix = 0.500 |ddv_scf|^2 = 1.137E-08 iter # 10 total cpu time : 31257.5 secs av.it.: 9.7 thresh= 1.066E-05 alpha_mix = 0.500 |ddv_scf|^2 = 8.960E-10 iter # 11 total cpu time : 31620.7 secs av.it.: 8.7 thresh= 2.993E-06 alpha_mix = 0.500 |ddv_scf|^2 = 3.465E-09 iter # 12 total cpu time : 31983.6 secs av.it.: 8.9 thresh= 5.886E-06 alpha_mix = 0.500 |ddv_scf|^2 = 4.568E-12 iter # 13 total cpu time : 32348.9 secs av.it.: 12.5 thresh= 2.137E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.800E-12 iter # 14 total cpu time : 32717.2 secs av.it.: 11.0 thresh= 1.342E-07 alpha_mix = 0.500 |ddv_scf|^2 = 2.692E-12 iter # 15 total cpu time : 33085.1 secs av.it.: 9.9 thresh= 1.641E-07 alpha_mix = 0.500 |ddv_scf|^2 = 4.192E-13 iter # 16 total cpu time : 33441.8 secs av.it.: 12.2 thresh= 6.475E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.722E-12 iter # 17 total cpu time : 33800.5 secs av.it.: 11.1 thresh= 1.312E-07 alpha_mix = 0.500 |ddv_scf|^2 = 5.991E-12 iter # 18 total cpu time : 34161.4 secs av.it.: 8.6 thresh= 2.448E-07 alpha_mix = 0.500 |ddv_scf|^2 = 6.819E-14 iter # 19 total cpu time : 34525.0 secs av.it.: 10.6 thresh= 2.611E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.855E-14 iter # 20 total cpu time : 34896.9 secs av.it.: 12.6 thresh= 1.362E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.234E-12 iter # 21 total cpu time : 35273.1 secs av.it.: 8.5 thresh= 1.111E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.990E-14 iter # 22 total cpu time : 35637.8 secs av.it.: 11.0 thresh= 1.411E-08 alpha_mix = 0.500 |ddv_scf|^2 = 3.340E-14 iter # 23 total cpu time : 36001.6 secs av.it.: 10.8 thresh= 1.828E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.602E-13 iter # 24 total cpu time : 36362.1 secs av.it.: 9.4 thresh= 4.003E-08 alpha_mix = 0.500 |ddv_scf|^2 = 7.692E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 37279.3 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 9.684E-03 iter # 2 total cpu time : 37642.8 secs av.it.: 13.0 thresh= 9.841E-03 alpha_mix = 0.500 |ddv_scf|^2 = 1.189E+01 iter # 3 total cpu time : 38018.2 secs av.it.: 12.8 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 6.927E-03 iter # 4 total cpu time : 38383.2 secs av.it.: 11.7 thresh= 8.323E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.686E-02 iter # 5 total cpu time : 38752.8 secs av.it.: 10.8 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.438E-05 iter # 6 total cpu time : 39103.9 secs av.it.: 12.2 thresh= 3.792E-04 alpha_mix = 0.500 |ddv_scf|^2 = 2.802E-05 iter # 7 total cpu time : 39461.7 secs av.it.: 8.4 thresh= 5.293E-04 alpha_mix = 0.500 |ddv_scf|^2 = 4.829E-05 iter # 8 total cpu time : 39822.3 secs av.it.: 9.5 thresh= 6.949E-04 alpha_mix = 0.500 |ddv_scf|^2 = 5.737E-07 iter # 9 total cpu time : 40173.9 secs av.it.: 10.4 thresh= 7.574E-05 alpha_mix = 0.500 |ddv_scf|^2 = 9.007E-08 iter # 10 total cpu time : 40542.0 secs av.it.: 10.8 thresh= 3.001E-05 alpha_mix = 0.500 |ddv_scf|^2 = 6.938E-08 iter # 11 total cpu time : 40910.3 secs av.it.: 10.7 thresh= 2.634E-05 alpha_mix = 0.500 |ddv_scf|^2 = 2.670E-08 iter # 12 total cpu time : 41280.1 secs av.it.: 8.9 thresh= 1.634E-05 alpha_mix = 0.500 |ddv_scf|^2 = 2.922E-10 iter # 13 total cpu time : 41662.9 secs av.it.: 11.2 thresh= 1.709E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.311E-10 iter # 14 total cpu time : 42042.9 secs av.it.: 8.5 thresh= 1.145E-06 alpha_mix = 0.500 |ddv_scf|^2 = 3.765E-11 iter # 15 total cpu time : 42423.9 secs av.it.: 11.6 thresh= 6.136E-07 alpha_mix = 0.500 |ddv_scf|^2 = 8.144E-11 iter # 16 total cpu time : 42782.8 secs av.it.: 10.1 thresh= 9.025E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.424E-11 iter # 17 total cpu time : 43111.5 secs av.it.: 12.4 thresh= 3.773E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.300E-10 iter # 18 total cpu time : 43414.5 secs av.it.: 9.5 thresh= 1.140E-06 alpha_mix = 0.500 |ddv_scf|^2 = 8.351E-12 iter # 19 total cpu time : 43721.9 secs av.it.: 10.7 thresh= 2.890E-07 alpha_mix = 0.500 |ddv_scf|^2 = 2.403E-12 iter # 20 total cpu time : 44027.6 secs av.it.: 9.7 thresh= 1.550E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.321E-13 iter # 21 total cpu time : 44345.2 secs av.it.: 12.8 thresh= 3.635E-08 alpha_mix = 0.500 |ddv_scf|^2 = 2.024E-12 iter # 22 total cpu time : 44711.1 secs av.it.: 10.0 thresh= 1.423E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.147E-12 iter # 23 total cpu time : 45078.3 secs av.it.: 10.3 thresh= 1.071E-07 alpha_mix = 0.500 |ddv_scf|^2 = 5.869E-13 iter # 24 total cpu time : 45440.2 secs av.it.: 10.3 thresh= 7.661E-08 alpha_mix = 0.500 |ddv_scf|^2 = 8.533E-13 iter # 25 total cpu time : 45803.3 secs av.it.: 9.6 thresh= 9.237E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.889E-13 iter # 26 total cpu time : 46163.1 secs av.it.: 10.7 thresh= 4.346E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.687E-13 iter # 27 total cpu time : 46528.5 secs av.it.: 9.7 thresh= 4.108E-08 alpha_mix = 0.500 |ddv_scf|^2 = 2.403E-14 iter # 28 total cpu time : 46900.1 secs av.it.: 12.6 thresh= 1.550E-08 alpha_mix = 0.500 |ddv_scf|^2 = 2.214E-13 iter # 29 total cpu time : 47265.6 secs av.it.: 11.4 thresh= 4.705E-08 alpha_mix = 0.500 |ddv_scf|^2 = 5.392E-12 iter # 30 total cpu time : 47628.1 secs av.it.: 8.8 thresh= 2.322E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.229E-14 iter # 31 total cpu time : 48003.5 secs av.it.: 13.0 thresh= 1.109E-08 alpha_mix = 0.500 |ddv_scf|^2 = 7.199E-13 iter # 32 total cpu time : 48360.3 secs av.it.: 8.5 thresh= 8.485E-08 alpha_mix = 0.500 |ddv_scf|^2 = 4.164E-13 iter # 33 total cpu time : 48729.7 secs av.it.: 9.3 thresh= 6.453E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.969E-14 iter # 34 total cpu time : 49104.8 secs av.it.: 12.4 thresh= 1.403E-08 alpha_mix = 0.500 |ddv_scf|^2 = 3.050E-13 iter # 35 total cpu time : 49486.8 secs av.it.: 9.2 thresh= 5.523E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.446E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 50525.5 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 9.684E-03 iter # 2 total cpu time : 50961.6 secs av.it.: 13.0 thresh= 9.841E-03 alpha_mix = 0.500 |ddv_scf|^2 = 1.189E+01 iter # 3 total cpu time : 51398.0 secs av.it.: 12.8 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 6.927E-03 iter # 4 total cpu time : 51882.0 secs av.it.: 11.7 thresh= 8.323E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.686E-02 iter # 5 total cpu time : 52247.3 secs av.it.: 10.8 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.438E-05 iter # 6 total cpu time : 52612.8 secs av.it.: 12.2 thresh= 3.792E-04 alpha_mix = 0.500 |ddv_scf|^2 = 2.802E-05 iter # 7 total cpu time : 52971.2 secs av.it.: 8.4 thresh= 5.293E-04 alpha_mix = 0.500 |ddv_scf|^2 = 4.829E-05 iter # 8 total cpu time : 53337.8 secs av.it.: 9.5 thresh= 6.949E-04 alpha_mix = 0.500 |ddv_scf|^2 = 5.737E-07 iter # 9 total cpu time : 53695.3 secs av.it.: 10.4 thresh= 7.574E-05 alpha_mix = 0.500 |ddv_scf|^2 = 9.007E-08 iter # 10 total cpu time : 54076.9 secs av.it.: 10.8 thresh= 3.001E-05 alpha_mix = 0.500 |ddv_scf|^2 = 6.938E-08 iter # 11 total cpu time : 54461.7 secs av.it.: 10.7 thresh= 2.634E-05 alpha_mix = 0.500 |ddv_scf|^2 = 2.670E-08 iter # 12 total cpu time : 54845.0 secs av.it.: 8.9 thresh= 1.634E-05 alpha_mix = 0.500 |ddv_scf|^2 = 2.922E-10 iter # 13 total cpu time : 55224.6 secs av.it.: 11.2 thresh= 1.709E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.311E-10 iter # 14 total cpu time : 55575.4 secs av.it.: 8.5 thresh= 1.145E-06 alpha_mix = 0.500 |ddv_scf|^2 = 3.765E-11 iter # 15 total cpu time : 55886.9 secs av.it.: 11.6 thresh= 6.136E-07 alpha_mix = 0.500 |ddv_scf|^2 = 8.144E-11 iter # 16 total cpu time : 56196.2 secs av.it.: 10.1 thresh= 9.025E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.424E-11 iter # 17 total cpu time : 56504.2 secs av.it.: 12.4 thresh= 3.773E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.300E-10 iter # 18 total cpu time : 56805.1 secs av.it.: 9.5 thresh= 1.140E-06 alpha_mix = 0.500 |ddv_scf|^2 = 8.351E-12 iter # 19 total cpu time : 57135.8 secs av.it.: 10.7 thresh= 2.890E-07 alpha_mix = 0.500 |ddv_scf|^2 = 2.403E-12 iter # 20 total cpu time : 57502.3 secs av.it.: 9.7 thresh= 1.550E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.321E-13 iter # 21 total cpu time : 57867.1 secs av.it.: 12.8 thresh= 3.635E-08 alpha_mix = 0.500 |ddv_scf|^2 = 2.024E-12 iter # 22 total cpu time : 58225.5 secs av.it.: 10.0 thresh= 1.423E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.147E-12 iter # 23 total cpu time : 58590.3 secs av.it.: 10.3 thresh= 1.071E-07 alpha_mix = 0.500 |ddv_scf|^2 = 5.869E-13 iter # 24 total cpu time : 58944.2 secs av.it.: 10.3 thresh= 7.661E-08 alpha_mix = 0.500 |ddv_scf|^2 = 8.533E-13 iter # 25 total cpu time : 59319.8 secs av.it.: 9.6 thresh= 9.238E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.889E-13 iter # 26 total cpu time : 60372.1 secs av.it.: 10.7 thresh= 4.347E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.688E-13 iter # 27 total cpu time : 60735.8 secs av.it.: 9.7 thresh= 4.108E-08 alpha_mix = 0.500 |ddv_scf|^2 = 2.403E-14 iter # 28 total cpu time : 61099.7 secs av.it.: 12.6 thresh= 1.550E-08 alpha_mix = 0.500 |ddv_scf|^2 = 2.214E-13 iter # 29 total cpu time : 61459.8 secs av.it.: 11.4 thresh= 4.706E-08 alpha_mix = 0.500 |ddv_scf|^2 = 5.391E-12 iter # 30 total cpu time : 61818.7 secs av.it.: 8.8 thresh= 2.322E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.229E-14 iter # 31 total cpu time : 62187.9 secs av.it.: 13.0 thresh= 1.108E-08 alpha_mix = 0.500 |ddv_scf|^2 = 7.197E-13 iter # 32 total cpu time : 62543.5 secs av.it.: 8.5 thresh= 8.484E-08 alpha_mix = 0.500 |ddv_scf|^2 = 4.164E-13 iter # 33 total cpu time : 62905.5 secs av.it.: 9.3 thresh= 6.453E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.968E-14 iter # 34 total cpu time : 63265.9 secs av.it.: 12.4 thresh= 1.403E-08 alpha_mix = 0.500 |ddv_scf|^2 = 3.050E-13 iter # 35 total cpu time : 63618.0 secs av.it.: 9.2 thresh= 5.523E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.446E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 64536.1 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.222E-08 iter # 2 total cpu time : 64900.2 secs av.it.: 12.6 thresh= 1.105E-05 alpha_mix = 0.500 |ddv_scf|^2 = 2.465E-09 iter # 3 total cpu time : 65268.2 secs av.it.: 12.3 thresh= 4.964E-06 alpha_mix = 0.500 |ddv_scf|^2 = 8.009E-11 iter # 4 total cpu time : 65629.3 secs av.it.: 11.6 thresh= 8.949E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.671E-12 iter # 5 total cpu time : 65994.0 secs av.it.: 13.1 thresh= 1.293E-07 alpha_mix = 0.500 |ddv_scf|^2 = 2.496E-14 iter # 6 total cpu time : 66348.3 secs av.it.: 12.6 thresh= 1.580E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.385E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 67262.0 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.222E-08 iter # 2 total cpu time : 67628.2 secs av.it.: 12.6 thresh= 1.105E-05 alpha_mix = 0.500 |ddv_scf|^2 = 2.465E-09 iter # 3 total cpu time : 67990.1 secs av.it.: 12.3 thresh= 4.964E-06 alpha_mix = 0.500 |ddv_scf|^2 = 8.009E-11 iter # 4 total cpu time : 68352.0 secs av.it.: 11.6 thresh= 8.949E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.671E-12 iter # 5 total cpu time : 68721.1 secs av.it.: 13.1 thresh= 1.293E-07 alpha_mix = 0.500 |ddv_scf|^2 = 2.496E-14 iter # 6 total cpu time : 69081.1 secs av.it.: 12.6 thresh= 1.580E-08 alpha_mix = 0.500 |ddv_scf|^2 = 1.385E-15 End of self-consistent calculation Convergence has been achieved Representation # 7 modes # 7 8 Self-consistent Calculation iter # 1 total cpu time : 70265.6 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 4.947E-09 iter # 2 total cpu time : 70863.3 secs av.it.: 14.6 thresh= 7.033E-06 alpha_mix = 0.500 |ddv_scf|^2 = 7.167E-10 iter # 3 total cpu time : 71455.2 secs av.it.: 14.1 thresh= 2.677E-06 alpha_mix = 0.500 |ddv_scf|^2 = 5.317E-11 iter # 4 total cpu time : 71993.8 secs av.it.: 13.3 thresh= 7.292E-07 alpha_mix = 0.500 |ddv_scf|^2 = 3.926E-13 iter # 5 total cpu time : 72524.5 secs av.it.: 15.7 thresh= 6.265E-08 alpha_mix = 0.500 |ddv_scf|^2 = 7.163E-15 End of self-consistent calculation Convergence has been achieved Representation # 8 modes # 9 10 Self-consistent Calculation iter # 1 total cpu time : 74010.1 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 4.947E-09 iter # 2 total cpu time : 74574.0 secs av.it.: 14.6 thresh= 7.033E-06 alpha_mix = 0.500 |ddv_scf|^2 = 7.167E-10 iter # 3 total cpu time : 75133.9 secs av.it.: 14.1 thresh= 2.677E-06 alpha_mix = 0.500 |ddv_scf|^2 = 5.317E-11 iter # 4 total cpu time : 75694.9 secs av.it.: 13.3 thresh= 7.292E-07 alpha_mix = 0.500 |ddv_scf|^2 = 3.926E-13 iter # 5 total cpu time : 76260.5 secs av.it.: 15.7 thresh= 6.265E-08 alpha_mix = 0.500 |ddv_scf|^2 = 7.163E-15 End of self-consistent calculation Convergence has been achieved Representation # 9 modes # 11 12 Self-consistent Calculation iter # 1 total cpu time : 77825.8 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 4.372E-07 iter # 2 total cpu time : 78388.8 secs av.it.: 13.6 thresh= 6.612E-05 alpha_mix = 0.500 |ddv_scf|^2 = 6.158E-09 iter # 3 total cpu time : 78938.4 secs av.it.: 13.7 thresh= 7.848E-06 alpha_mix = 0.500 |ddv_scf|^2 = 2.763E-10 iter # 4 total cpu time : 79497.2 secs av.it.: 14.5 thresh= 1.662E-06 alpha_mix = 0.500 |ddv_scf|^2 = 2.632E-12 iter # 5 total cpu time : 80052.7 secs av.it.: 15.0 thresh= 1.622E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.544E-13 iter # 6 total cpu time : 80602.6 secs av.it.: 14.8 thresh= 3.930E-08 alpha_mix = 0.500 |ddv_scf|^2 = 3.494E-15 End of self-consistent calculation Convergence has been achieved Representation # 10 modes # 13 14 Self-consistent Calculation iter # 1 total cpu time : 82173.1 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 3.884E-07 iter # 2 total cpu time : 82721.4 secs av.it.: 13.7 thresh= 6.232E-05 alpha_mix = 0.500 |ddv_scf|^2 = 4.273E-09 iter # 3 total cpu time : 83279.2 secs av.it.: 14.1 thresh= 6.537E-06 alpha_mix = 0.500 |ddv_scf|^2 = 1.647E-10 iter # 4 total cpu time : 83843.3 secs av.it.: 14.9 thresh= 1.283E-06 alpha_mix = 0.500 |ddv_scf|^2 = 2.807E-12 iter # 5 total cpu time : 84400.4 secs av.it.: 14.6 thresh= 1.676E-07 alpha_mix = 0.500 |ddv_scf|^2 = 1.124E-13 iter # 6 total cpu time : 85001.8 secs av.it.: 14.6 thresh= 3.352E-08 alpha_mix = 0.500 |ddv_scf|^2 = 2.591E-15 End of self-consistent calculation Convergence has been achieved Representation # 11 modes # 15 16 Self-consistent Calculation iter # 1 total cpu time : 86752.6 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.236E-08 iter # 2 total cpu time : 87318.8 secs av.it.: 14.5 thresh= 1.112E-05 alpha_mix = 0.500 |ddv_scf|^2 = 1.833E-04 iter # 3 total cpu time : 87854.3 secs av.it.: 6.0 thresh= 1.354E-03 alpha_mix = 0.500 |ddv_scf|^2 = 1.819E-04 iter # 4 total cpu time : 88401.6 secs av.it.: 4.0 thresh= 1.349E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.101E-04 iter # 5 total cpu time : 89083.6 secs av.it.: 4.0 thresh= 1.449E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.103E-04 iter # 6 total cpu time : 89633.6 secs av.it.: 10.8 thresh= 1.450E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.255E-02 iter # 7 total cpu time : 90173.9 secs av.it.: 10.0 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 4.914E-01 iter # 8 total cpu time : 90712.9 secs av.it.: 8.6 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 7.834E-01 iter # 9 total cpu time : 91257.9 secs av.it.: 13.5 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 2.594E+01 iter # 10 total cpu time : 91815.4 secs av.it.: 13.7 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.146E-01 iter # 11 total cpu time : 92366.2 secs av.it.: 12.5 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 2.500E+00 iter # 12 total cpu time : 92914.2 secs av.it.: 12.8 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 8.493E-01 iter # 13 total cpu time : 93466.8 secs av.it.: 11.9 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 4.708E-01 iter # 14 total cpu time : 94022.5 secs av.it.: 10.2 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 3.842E-02 iter # 15 total cpu time : 94574.3 secs av.it.: 10.2 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 2.761E-01 iter # 16 total cpu time : 95120.4 secs av.it.: 10.2 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 3.697E-05 iter # 17 total cpu time : 95662.6 secs av.it.: 10.1 thresh= 6.080E-04 alpha_mix = 0.500 |ddv_scf|^2 = 2.667E-04 iter # 18 total cpu time : 96195.9 secs av.it.: 7.7 thresh= 1.633E-03 alpha_mix = 0.500 |ddv_scf|^2 = 1.477E-05 iter # 19 total cpu time : 96749.8 secs av.it.: 13.2 thresh= 3.844E-04 alpha_mix = 0.500 |ddv_scf|^2 = 1.135E-02 iter # 20 total cpu time : 97331.7 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 3.216E-04 iter # 21 total cpu time : 97928.9 secs av.it.: 9.4 thresh= 1.793E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.936E-03 iter # 22 total cpu time : 98485.0 secs av.it.: 7.9 thresh= 5.419E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.585E-04 iter # 23 total cpu time : 98962.2 secs av.it.: 8.0 thresh= 1.608E-03 alpha_mix = 0.500 |ddv_scf|^2 = 3.174E-04 iter # 24 total cpu time : 99430.1 secs av.it.: 8.4 thresh= 1.781E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.025E-03 iter # 25 total cpu time : 99898.3 secs av.it.: 6.0 thresh= 4.500E-03 alpha_mix = 0.500 |ddv_scf|^2 = 2.033E-03 iter # 26 total cpu time :100460.7 secs av.it.: 13.7 thresh= 4.509E-03 alpha_mix = 0.500 |ddv_scf|^2 = 3.760E+00 iter # 27 total cpu time :101011.2 secs av.it.: 12.2 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 8.633E-02 iter # 28 total cpu time :101565.2 secs av.it.: 13.1 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 5.819E+00 iter # 29 total cpu time :102114.9 secs av.it.: 11.3 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 4.883E+00 iter # 30 total cpu time :102672.4 secs av.it.: 12.2 thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 2.983E-01