Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:28 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); 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 32 9 2524 711 114 Max 75 33 10 2527 733 116 Sum 2677 1159 349 90945 25893 4111 bravais-lattice index = 14 lattice parameter (alat) = 8.4317 a.u. unit-cell volume = 423.8621 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.431662 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Sc 11.00 44.95590 Sc( 1.00) Pd 18.00 106.42000 Pd( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 90945 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 25893 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 190, 42) NL pseudopotentials 0.15 Mb ( 95, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2527) G-vector shells 0.00 Mb ( 591) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 190, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 33.99647, renormalised to 34.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 11.6 secs total energy = -377.21455107 Ry Harris-Foulkes estimate = -377.60115625 Ry estimated scf accuracy < 0.46709051 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 5.0 total cpu time spent up to now is 20.8 secs total energy = -376.03350147 Ry Harris-Foulkes estimate = -378.34218352 Ry estimated scf accuracy < 11.52779420 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.3 secs total energy = -377.51490318 Ry Harris-Foulkes estimate = -377.55602277 Ry estimated scf accuracy < 0.18251993 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 33.9 secs total energy = -377.49028041 Ry Harris-Foulkes estimate = -377.52117313 Ry estimated scf accuracy < 0.10587625 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 3.7 total cpu time spent up to now is 40.5 secs total energy = -377.50802349 Ry Harris-Foulkes estimate = -377.51301284 Ry estimated scf accuracy < 0.01167489 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 4.2 total cpu time spent up to now is 47.2 secs total energy = -377.51001897 Ry Harris-Foulkes estimate = -377.51016294 Ry estimated scf accuracy < 0.00068994 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 5.4 total cpu time spent up to now is 55.6 secs total energy = -377.51012070 Ry Harris-Foulkes estimate = -377.51023269 Ry estimated scf accuracy < 0.00030988 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-07, avg # of iterations = 1.6 total cpu time spent up to now is 60.5 secs total energy = -377.51013759 Ry Harris-Foulkes estimate = -377.51015045 Ry estimated scf accuracy < 0.00003572 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 4.8 total cpu time spent up to now is 68.2 secs total energy = -377.51015985 Ry Harris-Foulkes estimate = -377.51016095 Ry estimated scf accuracy < 0.00000763 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 1.5 total cpu time spent up to now is 73.0 secs total energy = -377.51015925 Ry Harris-Foulkes estimate = -377.51016017 Ry estimated scf accuracy < 0.00000317 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-09, avg # of iterations = 3.5 total cpu time spent up to now is 78.7 secs total energy = -377.51015967 Ry Harris-Foulkes estimate = -377.51015968 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-10, avg # of iterations = 4.4 total cpu time spent up to now is 85.5 secs total energy = -377.51015971 Ry Harris-Foulkes estimate = -377.51015971 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 90.2 secs total energy = -377.51015968 Ry Harris-Foulkes estimate = -377.51015971 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 3.5 total cpu time spent up to now is 96.1 secs total energy = -377.51015969 Ry Harris-Foulkes estimate = -377.51015969 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.9 total cpu time spent up to now is 101.1 secs total energy = -377.51015968 Ry Harris-Foulkes estimate = -377.51015969 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 1.5 total cpu time spent up to now is 105.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -73.0461 -73.0461 -41.8743 -41.8743 -37.7658 -37.7658 -37.4080 -37.4080 -37.4080 -37.4080 -16.7470 -16.7470 -16.2407 -16.2407 -16.2407 -16.2407 1.1809 1.1809 7.4515 7.4515 7.4515 7.4515 7.5044 7.5044 8.3515 8.3515 8.3515 8.3515 12.0984 12.0984 12.2991 12.2991 12.2991 12.2991 13.6413 13.6413 13.9084 13.9084 13.9084 13.9084 13.9928 13.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3248 PWs) bands (ev): -73.0460 -73.0460 -41.8744 -41.8744 -37.7688 -37.7688 -37.4081 -37.4081 -37.4050 -37.4050 -16.7476 -16.7476 -16.2427 -16.2427 -16.2404 -16.2404 1.3569 1.3569 7.3556 7.3556 7.3845 7.4789 7.4789 7.4826 8.3299 8.3787 8.3787 8.4748 11.0760 11.0760 11.8853 11.8853 12.0339 12.0605 13.4797 13.4797 13.5512 13.5689 13.5689 13.6449 14.6500 14.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3251 PWs) bands (ev): -73.0460 -73.0460 -41.8748 -41.8748 -37.7752 -37.7752 -37.4083 -37.4083 -37.3983 -37.3983 -16.7491 -16.7491 -16.2473 -16.2473 -16.2401 -16.2401 1.8053 1.8053 7.0725 7.0725 7.3490 7.4619 7.4821 7.4821 8.4003 8.4003 8.4114 8.5929 9.5812 9.5812 11.3899 11.3899 11.5188 11.5801 13.6360 13.6360 13.6998 13.7259 13.7259 13.7600 15.5113 15.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3238 PWs) bands (ev): -73.0460 -73.0460 -41.8752 -41.8752 -37.7802 -37.7802 -37.4084 -37.4084 -37.3931 -37.3931 -16.7504 -16.7504 -16.2509 -16.2509 -16.2398 -16.2398 2.2453 2.2453 6.7458 6.7458 7.3713 7.4202 7.5188 7.5188 8.3184 8.3184 8.5251 8.6092 8.8165 8.8165 11.0935 11.0935 11.2022 11.2360 13.9266 13.9266 14.0014 14.0014 14.0047 14.0291 14.5946 14.5946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3248 PWs) bands (ev): -73.0460 -73.0460 -41.8744 -41.8744 -37.7688 -37.7688 -37.4081 -37.4081 -37.4050 -37.4050 -16.7476 -16.7476 -16.2427 -16.2427 -16.2404 -16.2404 1.3569 1.3569 7.3556 7.3556 7.3845 7.4789 7.4789 7.4826 8.3299 8.3787 8.3787 8.4748 11.0760 11.0760 11.8853 11.8853 12.0339 12.0605 13.4797 13.4797 13.5512 13.5689 13.5689 13.6449 14.6500 14.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3243 PWs) bands (ev): -73.0460 -73.0460 -41.8745 -41.8745 -37.7697 -37.7697 -37.4082 -37.4082 -37.4039 -37.4039 -16.7478 -16.7478 -16.2427 -16.2427 -16.2411 -16.2411 1.4117 1.4117 7.1481 7.1481 7.5316 7.5316 7.5827 7.5827 8.3417 8.3417 8.4494 8.4494 11.3549 11.3549 11.5867 11.5867 11.6549 11.6549 12.9340 12.9340 13.8460 13.8460 14.0488 14.0488 14.4471 14.4471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3242 PWs) bands (ev): -73.0460 -73.0460 -41.8749 -41.8747 -37.7774 -37.7725 -37.4085 -37.4084 -37.4008 -37.3960 -16.7494 -16.7488 -16.2464 -16.2459 -16.2413 -16.2412 1.7573 1.7594 6.9195 6.9303 7.5033 7.5902 7.6180 7.6394 8.3661 8.3810 8.4672 8.5729 10.0841 10.0882 11.1336 11.1634 11.2832 11.3288 13.1423 13.1822 13.7574 13.7748 14.0752 14.1044 14.9405 14.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3246 PWs) bands (ev): -73.0460 -73.0460 -41.8753 -41.8750 -37.7856 -37.7750 -37.4088 -37.4087 -37.3979 -37.3875 -16.7511 -16.7499 -16.2504 -16.2494 -16.2412 -16.2411 2.1919 2.1984 6.8082 6.8371 7.4176 7.4853 7.5994 7.6426 8.3593 8.3863 8.5391 8.6330 8.9866 9.0211 10.8266 10.8507 10.9586 11.0011 13.4201 13.4767 13.9465 13.9566 14.2777 14.2850 14.8244 14.8333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3238 PWs) bands (ev): -73.0459 -73.0459 -41.8755 -41.8751 -37.7885 -37.7754 -37.4090 -37.4088 -37.3973 -37.3846 -16.7517 -16.7501 -16.2516 -16.2503 -16.2412 -16.2411 2.3497 2.3588 6.8193 6.8610 7.3968 7.3984 7.5183 7.5707 8.2726 8.3440 8.6168 8.6375 8.7206 8.8088 10.5988 10.6145 10.9979 11.0200 13.7437 13.7833 14.0080 14.0214 14.0624 14.0714 14.9225 14.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3250 PWs) bands (ev): -73.0460 -73.0460 -41.8752 -41.8749 -37.7840 -37.7733 -37.4089 -37.4086 -37.3996 -37.3892 -16.7507 -16.7494 -16.2493 -16.2483 -16.2411 -16.2410 2.0597 2.0657 6.9312 6.9507 7.3455 7.4378 7.5584 7.5743 8.3778 8.3939 8.5033 8.6352 9.2996 9.3198 10.5408 10.5897 11.3239 11.3659 13.7132 13.7300 13.7765 13.8063 14.2345 14.2429 14.8878 14.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3251 PWs) bands (ev): -73.0460 -73.0460 -41.8748 -41.8746 -37.7753 -37.7704 -37.4084 -37.4083 -37.4030 -37.3982 -16.7489 -16.7483 -16.2453 -16.2449 -16.2408 -16.2408 1.6196 1.6217 7.1333 7.1468 7.3311 7.4208 7.5828 7.6097 8.3770 8.3855 8.4199 8.5534 10.4431 10.4507 10.8758 10.9372 11.8179 11.8477 13.4426 13.4837 13.7251 13.7578 13.9920 14.0186 14.5518 14.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3251 PWs) bands (ev): -73.0460 -73.0460 -41.8748 -41.8748 -37.7752 -37.7752 -37.4083 -37.4083 -37.3983 -37.3983 -16.7491 -16.7491 -16.2473 -16.2473 -16.2401 -16.2401 1.8053 1.8053 7.0725 7.0725 7.3490 7.4619 7.4821 7.4821 8.4003 8.4003 8.4114 8.5929 9.5812 9.5812 11.3899 11.3899 11.5188 11.5801 13.6360 13.6360 13.6998 13.7259 13.7259 13.7600 15.5113 15.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3242 PWs) bands (ev): -73.0460 -73.0460 -41.8749 -41.8747 -37.7774 -37.7725 -37.4085 -37.4084 -37.4008 -37.3960 -16.7494 -16.7488 -16.2464 -16.2459 -16.2413 -16.2412 1.7573 1.7594 6.9195 6.9303 7.5033 7.5902 7.6180 7.6394 8.3661 8.3810 8.4672 8.5729 10.0841 10.0882 11.1336 11.1634 11.2832 11.3288 13.1423 13.1822 13.7574 13.7748 14.0752 14.1044 14.9405 14.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3267 PWs) bands (ev): -73.0460 -73.0460 -41.8750 -41.8750 -37.7782 -37.7782 -37.4086 -37.4086 -37.3949 -37.3949 -16.7501 -16.7501 -16.2474 -16.2474 -16.2426 -16.2426 1.9514 1.9514 6.6895 6.6895 7.7203 7.7203 7.8310 7.8310 8.3239 8.3239 8.5963 8.5963 10.1878 10.1878 10.7237 10.7237 10.8481 10.8481 12.6454 12.6454 13.6440 13.6440 14.3252 14.3252 14.7198 14.7198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3237 PWs) bands (ev): -73.0459 -73.0459 -41.8755 -41.8751 -37.7875 -37.7771 -37.4090 -37.4089 -37.3956 -37.3853 -16.7518 -16.7506 -16.2504 -16.2491 -16.2434 -16.2429 2.2531 2.2596 6.6925 6.7114 7.6897 7.8006 7.8153 7.9289 8.3579 8.3997 8.6440 8.6603 9.3008 9.3358 10.3133 10.3336 10.5718 10.5934 12.8429 12.8965 13.7103 13.7145 14.3917 14.4147 14.6098 14.6178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3251 PWs) bands (ev): -73.0460 -73.0460 -41.8757 -41.8751 -37.7935 -37.7748 -37.4097 -37.4091 -37.3972 -37.3792 -16.7529 -16.7506 -16.2518 -16.2492 -16.2443 -16.2433 2.4351 2.4484 6.9736 7.0201 7.5218 7.6055 7.7047 7.8169 8.2023 8.4097 8.5527 8.7134 8.8344 8.8951 9.8954 9.9023 10.6253 10.6552 13.1987 13.2738 14.0759 14.0973 14.1092 14.1122 14.5550 14.5594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3228 PWs) bands (ev): -73.0459 -73.0459 -41.8756 -41.8750 -37.7920 -37.7731 -37.4098 -37.4090 -37.3988 -37.3808 -16.7523 -16.7500 -16.2510 -16.2486 -16.2434 -16.2426 2.3449 2.3578 7.0689 7.1343 7.3789 7.3963 7.4824 7.5900 8.2764 8.3699 8.5905 8.6835 9.0864 9.2276 9.7321 9.8120 10.9275 10.9746 13.6824 13.7363 14.0001 14.0274 14.0674 14.1248 14.4590 14.4595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3250 PWs) bands (ev): -73.0460 -73.0460 -41.8752 -41.8749 -37.7840 -37.7733 -37.4089 -37.4086 -37.3996 -37.3892 -16.7507 -16.7494 -16.2493 -16.2483 -16.2411 -16.2410 2.0597 2.0657 6.9312 6.9507 7.3455 7.4378 7.5584 7.5743 8.3778 8.3939 8.5033 8.6352 9.2996 9.3198 10.5408 10.5897 11.3239 11.3659 13.7132 13.7300 13.7765 13.8063 14.2345 14.2429 14.8878 14.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3238 PWs) bands (ev): -73.0460 -73.0460 -41.8752 -41.8752 -37.7802 -37.7802 -37.4084 -37.4084 -37.3931 -37.3931 -16.7504 -16.7504 -16.2509 -16.2509 -16.2398 -16.2398 2.2453 2.2453 6.7458 6.7458 7.3713 7.4202 7.5188 7.5188 8.3184 8.3184 8.5251 8.6092 8.8165 8.8165 11.0935 11.0935 11.2022 11.2360 13.9266 13.9266 14.0014 14.0014 14.0047 14.0291 14.5946 14.5946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3246 PWs) bands (ev): -73.0460 -73.0460 -41.8753 -41.8750 -37.7856 -37.7750 -37.4088 -37.4087 -37.3979 -37.3875 -16.7511 -16.7499 -16.2504 -16.2494 -16.2412 -16.2411 2.1919 2.1984 6.8082 6.8371 7.4176 7.4853 7.5994 7.6426 8.3593 8.3863 8.5391 8.6330 8.9866 9.0211 10.8266 10.8507 10.9586 11.0011 13.4201 13.4767 13.9465 13.9566 14.2777 14.2850 14.8244 14.8333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3237 PWs) bands (ev): -73.0459 -73.0459 -41.8755 -41.8751 -37.7875 -37.7771 -37.4090 -37.4089 -37.3956 -37.3853 -16.7518 -16.7506 -16.2504 -16.2491 -16.2434 -16.2429 2.2531 2.2596 6.6925 6.7114 7.6897 7.8006 7.8153 7.9289 8.3579 8.3997 8.6440 8.6603 9.3008 9.3358 10.3133 10.3336 10.5718 10.5934 12.8429 12.8965 13.7103 13.7145 14.3917 14.4147 14.6098 14.6178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3262 PWs) bands (ev): -73.0460 -73.0460 -41.8755 -41.8755 -37.7847 -37.7847 -37.4090 -37.4090 -37.3880 -37.3880 -16.7521 -16.7521 -16.2513 -16.2513 -16.2437 -16.2437 2.3793 2.3793 6.6825 6.6825 7.9071 7.9071 8.0739 8.0739 8.3723 8.3723 8.7431 8.7431 9.0951 9.0951 10.1872 10.1872 10.3793 10.3793 12.5474 12.5474 13.4682 13.4682 14.3847 14.3847 14.4018 14.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3266 PWs) bands (ev): -73.0460 -73.0460 -41.8757 -41.8753 -37.7919 -37.7791 -37.4093 -37.4091 -37.3933 -37.3807 -16.7531 -16.7515 -16.2523 -16.2505 -16.2446 -16.2439 2.4532 2.4622 6.8148 6.8374 7.8574 7.9079 8.0031 8.1624 8.3721 8.4028 8.6222 8.7193 8.7966 8.8368 9.8738 9.8925 10.3337 10.3499 12.7230 12.7779 13.6940 13.6954 14.2344 14.2532 14.3003 14.3108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3251 PWs) bands (ev): -73.0460 -73.0460 -41.8757 -41.8751 -37.7935 -37.7748 -37.4097 -37.4091 -37.3972 -37.3792 -16.7529 -16.7506 -16.2518 -16.2492 -16.2443 -16.2433 2.4351 2.4484 6.9736 7.0201 7.5218 7.6055 7.7047 7.8169 8.2023 8.4097 8.5527 8.7134 8.8344 8.8951 9.8954 9.9023 10.6253 10.6552 13.1987 13.2738 14.0759 14.0973 14.1092 14.1122 14.5550 14.5594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3238 PWs) bands (ev): -73.0459 -73.0459 -41.8755 -41.8751 -37.7885 -37.7754 -37.4090 -37.4088 -37.3973 -37.3846 -16.7517 -16.7501 -16.2516 -16.2503 -16.2412 -16.2411 2.3497 2.3588 6.8193 6.8610 7.3968 7.3984 7.5183 7.5707 8.2726 8.3440 8.6168 8.6375 8.7206 8.8088 10.5988 10.6145 10.9979 11.0200 13.7437 13.7833 14.0080 14.0214 14.0624 14.0714 14.9225 14.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3242 PWs) bands (ev): -73.0460 -73.0460 -41.8749 -41.8747 -37.7774 -37.7725 -37.4085 -37.4084 -37.4008 -37.3960 -16.7494 -16.7488 -16.2464 -16.2459 -16.2413 -16.2412 1.7573 1.7594 6.9195 6.9303 7.5033 7.5902 7.6180 7.6394 8.3661 8.3810 8.4672 8.5729 10.0841 10.0882 11.1336 11.1634 11.2832 11.3288 13.1423 13.1822 13.7574 13.7748 14.0752 14.1044 14.9405 14.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3251 PWs) bands (ev): -73.0460 -73.0460 -41.8748 -41.8746 -37.7753 -37.7704 -37.4084 -37.4083 -37.4030 -37.3982 -16.7489 -16.7483 -16.2453 -16.2449 -16.2408 -16.2408 1.6196 1.6217 7.1333 7.1468 7.3311 7.4208 7.5828 7.6097 8.3770 8.3855 8.4199 8.5534 10.4431 10.4507 10.8758 10.9372 11.8179 11.8477 13.4426 13.4837 13.7251 13.7578 13.9920 14.0186 14.5518 14.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3243 PWs) bands (ev): -73.0460 -73.0460 -41.8753 -41.8749 -37.7854 -37.7737 -37.4090 -37.4087 -37.3990 -37.3877 -16.7511 -16.7497 -16.2491 -16.2478 -16.2423 -16.2422 2.0864 2.0930 6.7966 6.8192 7.5071 7.6380 7.6646 7.7247 8.3801 8.3965 8.5388 8.6345 9.5952 9.6518 10.1695 10.2741 11.0533 11.1254 13.2811 13.3396 13.7657 13.7728 14.4316 14.4556 14.6323 14.6495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3240 PWs) bands (ev): -73.0459 -73.0459 -41.8756 -41.8751 -37.7921 -37.7741 -37.4096 -37.4090 -37.3981 -37.3807 -16.7524 -16.7502 -16.2513 -16.2491 -16.2432 -16.2430 2.3753 2.3878 6.9519 6.9973 7.3692 7.4772 7.6659 7.7877 8.2818 8.3990 8.6032 8.6606 8.8877 9.0034 9.9872 10.0429 10.7358 10.7905 13.5295 13.5911 13.8570 13.8893 14.1226 14.1581 14.6051 14.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3246 PWs) bands (ev): -73.0460 -73.0460 -41.8753 -41.8750 -37.7856 -37.7750 -37.4088 -37.4087 -37.3979 -37.3875 -16.7511 -16.7499 -16.2504 -16.2494 -16.2412 -16.2411 2.1919 2.1984 6.8082 6.8371 7.4176 7.4853 7.5994 7.6426 8.3593 8.3863 8.5391 8.6330 8.9866 9.0211 10.8266 10.8507 10.9586 11.0011 13.4201 13.4767 13.9465 13.9566 14.2777 14.2850 14.8244 14.8333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3250 PWs) bands (ev): -73.0460 -73.0460 -41.8752 -41.8749 -37.7840 -37.7733 -37.4089 -37.4086 -37.3996 -37.3892 -16.7507 -16.7494 -16.2493 -16.2483 -16.2411 -16.2410 2.0597 2.0657 6.9312 6.9507 7.3455 7.4378 7.5584 7.5743 8.3778 8.3939 8.5033 8.6352 9.2996 9.3198 10.5408 10.5897 11.3239 11.3658 13.7132 13.7300 13.7765 13.8063 14.2345 14.2429 14.8878 14.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3243 PWs) bands (ev): -73.0460 -73.0460 -41.8753 -41.8749 -37.7854 -37.7737 -37.4090 -37.4087 -37.3990 -37.3877 -16.7511 -16.7497 -16.2491 -16.2478 -16.2423 -16.2422 2.0864 2.0930 6.7966 6.8192 7.5071 7.6380 7.6646 7.7247 8.3801 8.3965 8.5388 8.6345 9.5952 9.6518 10.1695 10.2741 11.0533 11.1254 13.2811 13.3396 13.7657 13.7728 14.4316 14.4556 14.6323 14.6495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3237 PWs) bands (ev): -73.0459 -73.0459 -41.8755 -41.8751 -37.7875 -37.7771 -37.4090 -37.4089 -37.3956 -37.3853 -16.7518 -16.7506 -16.2504 -16.2491 -16.2434 -16.2429 2.2531 2.2596 6.6925 6.7114 7.6897 7.8006 7.8153 7.9289 8.3579 8.3997 8.6440 8.6603 9.3008 9.3358 10.3133 10.3336 10.5718 10.5934 12.8429 12.8965 13.7103 13.7145 14.3917 14.4147 14.6098 14.6178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3249 PWs) bands (ev): -73.0459 -73.0459 -41.8757 -41.8752 -37.7929 -37.7764 -37.4094 -37.4091 -37.3958 -37.3797 -16.7529 -16.7509 -16.2517 -16.2494 -16.2445 -16.2441 2.4252 2.4365 6.8499 6.8804 7.6497 7.7858 7.9092 8.0814 8.3525 8.4618 8.6607 8.6775 8.9061 9.0672 9.6462 9.7333 10.4176 10.4646 13.0207 13.0843 13.7256 13.7325 14.1174 14.1603 14.3739 14.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3229 PWs) bands (ev): -73.0459 -73.0459 -41.8758 -41.8751 -37.7956 -37.7743 -37.4099 -37.4092 -37.3974 -37.3769 -16.7532 -16.7506 -16.2517 -16.2484 -16.2453 -16.2445 2.4757 2.4909 7.1151 7.1507 7.4065 7.5661 7.8783 8.0160 8.2333 8.4194 8.5409 8.7160 8.9414 9.0090 9.3727 9.4178 10.4770 10.5062 13.4024 13.4674 13.8432 13.8927 14.0010 14.0125 14.2543 14.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3240 PWs) bands (ev): -73.0459 -73.0459 -41.8756 -41.8751 -37.7921 -37.7741 -37.4096 -37.4090 -37.3981 -37.3807 -16.7524 -16.7502 -16.2513 -16.2491 -16.2432 -16.2430 2.3753 2.3878 6.9519 6.9973 7.3692 7.4772 7.6659 7.7877 8.2818 8.3990 8.6032 8.6606 8.8877 9.0034 9.9872 10.0429 10.7358 10.7905 13.5295 13.5911 13.8570 13.8893 14.1226 14.1581 14.6051 14.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3238 PWs) bands (ev): -73.0459 -73.0459 -41.8755 -41.8751 -37.7885 -37.7754 -37.4090 -37.4088 -37.3973 -37.3846 -16.7517 -16.7501 -16.2516 -16.2503 -16.2412 -16.2411 2.3497 2.3588 6.8193 6.8610 7.3968 7.3984 7.5183 7.5707 8.2726 8.3440 8.6168 8.6375 8.7206 8.8088 10.5988 10.6145 10.9979 11.0200 13.7437 13.7833 14.0080 14.0214 14.0624 14.0714 14.9225 14.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3240 PWs) bands (ev): -73.0459 -73.0459 -41.8756 -41.8751 -37.7921 -37.7741 -37.4096 -37.4090 -37.3981 -37.3807 -16.7524 -16.7502 -16.2513 -16.2491 -16.2432 -16.2430 2.3753 2.3878 6.9519 6.9973 7.3692 7.4772 7.6659 7.7877 8.2818 8.3990 8.6032 8.6606 8.8877 9.0034 9.9872 10.0429 10.7358 10.7905 13.5295 13.5911 13.8570 13.8893 14.1226 14.1581 14.6051 14.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3249 PWs) bands (ev): -73.0459 -73.0459 -41.8757 -41.8752 -37.7929 -37.7764 -37.4094 -37.4091 -37.3958 -37.3797 -16.7529 -16.7509 -16.2517 -16.2494 -16.2445 -16.2441 2.4252 2.4365 6.8499 6.8804 7.6497 7.7858 7.9092 8.0814 8.3525 8.4618 8.6607 8.6775 8.9061 9.0672 9.6462 9.7333 10.4176 10.4646 13.0207 13.0843 13.7256 13.7325 14.1174 14.1603 14.3739 14.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3266 PWs) bands (ev): -73.0460 -73.0460 -41.8757 -41.8753 -37.7919 -37.7791 -37.4093 -37.4091 -37.3933 -37.3807 -16.7531 -16.7515 -16.2523 -16.2505 -16.2446 -16.2439 2.4532 2.4622 6.8148 6.8374 7.8574 7.9079 8.0031 8.1624 8.3721 8.4028 8.6222 8.7193 8.7966 8.8368 9.8738 9.8925 10.3337 10.3499 12.7230 12.7779 13.6940 13.6954 14.2344 14.2532 14.3003 14.3108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3251 PWs) bands (ev): -73.0460 -73.0460 -41.8757 -41.8751 -37.7935 -37.7748 -37.4097 -37.4091 -37.3972 -37.3792 -16.7529 -16.7506 -16.2518 -16.2492 -16.2443 -16.2433 2.4351 2.4484 6.9736 7.0201 7.5218 7.6055 7.7047 7.8169 8.2023 8.4097 8.5527 8.7134 8.8344 8.8951 9.8954 9.9023 10.6253 10.6552 13.1987 13.2738 14.0759 14.0973 14.1092 14.1122 14.5550 14.5594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3240 PWs) bands (ev): -73.0459 -73.0459 -41.8756 -41.8751 -37.7921 -37.7741 -37.4096 -37.4090 -37.3981 -37.3807 -16.7524 -16.7502 -16.2513 -16.2491 -16.2432 -16.2430 2.3753 2.3878 6.9519 6.9973 7.3692 7.4772 7.6659 7.7877 8.2818 8.3990 8.6032 8.6606 8.8877 9.0034 9.9872 10.0429 10.7358 10.7905 13.5295 13.5911 13.8570 13.8893 14.1226 14.1581 14.6051 14.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3228 PWs) bands (ev): -73.0459 -73.0459 -41.8756 -41.8750 -37.7920 -37.7731 -37.4098 -37.4090 -37.3988 -37.3808 -16.7523 -16.7500 -16.2510 -16.2486 -16.2434 -16.2426 2.3449 2.3578 7.0689 7.1343 7.3789 7.3963 7.4824 7.5900 8.2764 8.3699 8.5905 8.6835 9.0864 9.2276 9.7321 9.8120 10.9275 10.9746 13.6824 13.7363 14.0001 14.0274 14.0674 14.1248 14.4590 14.4595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3229 PWs) bands (ev): -73.0459 -73.0459 -41.8758 -41.8751 -37.7956 -37.7743 -37.4099 -37.4092 -37.3974 -37.3769 -16.7532 -16.7506 -16.2517 -16.2484 -16.2453 -16.2445 2.4757 2.4909 7.1151 7.1507 7.4065 7.5661 7.8783 8.0160 8.2333 8.4194 8.5409 8.7160 8.9414 9.0090 9.3727 9.4178 10.4770 10.5062 13.4024 13.4674 13.8432 13.8927 14.0010 14.0125 14.2543 14.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4158 ev ! total energy = -377.51015968 Ry Harris-Foulkes estimate = -377.51015969 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -199.64588402 Ry hartree contribution = 112.43862505 Ry xc contribution = -60.79672258 Ry ewald contribution = -229.50617809 Ry smearing contrib. (-TS) = -0.00000004 Ry convergence has been achieved in 16 iterations Writing output data file ScSbPd.save init_run : 4.70s CPU 2.49s WALL ( 1 calls) electrons : 193.26s CPU 100.32s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 1.84s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 156.40s CPU 81.05s WALL ( 16 calls) sum_band : 31.29s CPU 16.27s WALL ( 16 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.22s CPU 0.11s WALL ( 17 calls) newd : 5.23s CPU 2.80s WALL ( 17 calls) mix_rho : 0.22s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.21s WALL ( 1452 calls) cegterg : 151.94s CPU 78.89s WALL ( 704 calls) Called by sum_band: sum_band:bec : 7.32s CPU 3.69s WALL ( 704 calls) addusdens : 3.38s CPU 1.76s WALL ( 16 calls) Called by *egterg: h_psi : 103.01s CPU 53.82s WALL ( 2951 calls) s_psi : 4.01s CPU 2.14s WALL ( 2951 calls) g_psi : 0.10s CPU 0.05s WALL ( 2203 calls) cdiaghg : 39.22s CPU 19.74s WALL ( 2907 calls) cegterg:over : 3.14s CPU 1.59s WALL ( 2203 calls) cegterg:upda : 2.40s CPU 1.37s WALL ( 2203 calls) cegterg:last : 0.81s CPU 0.48s WALL ( 704 calls) cdiaghg:chol : 2.06s CPU 1.08s WALL ( 2907 calls) cdiaghg:inve : 0.99s CPU 0.48s WALL ( 2907 calls) cdiaghg:para : 2.05s CPU 1.09s WALL ( 5814 calls) Called by h_psi: h_psi:vloc : 93.46s CPU 48.98s WALL ( 2951 calls) h_psi:vnl : 9.45s CPU 4.78s WALL ( 2951 calls) add_vuspsi : 5.82s CPU 2.90s WALL ( 2951 calls) General routines calbec : 4.81s CPU 2.47s WALL ( 3655 calls) fft : 0.73s CPU 0.37s WALL ( 511 calls) ffts : 0.10s CPU 0.05s WALL ( 132 calls) fftw : 104.58s CPU 54.80s WALL ( 361844 calls) interpolate : 0.18s CPU 0.09s WALL ( 132 calls) Parallel routines fft_scatter : 39.80s CPU 20.70s WALL ( 362487 calls) PWSCF : 3m22.50s CPU 1m48.98s WALL This run was terminated on: 4: 2:17 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=