Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:36 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 85 22 7 3131 409 72 Max 86 23 8 3135 431 74 Sum 3079 805 253 112771 15089 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.3558 a.u. unit-cell volume = 412.5185 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 639.0000 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)= 8.355764 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 Cd 12.00 112.41100 Cd( 1.00) Sb 5.00 121.76000 Sb( 1.00) Au 11.00 196.96660 Au( 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: 112771 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 15089 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 104, 36) NL pseudopotentials 0.08 Mb ( 52, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3132) G-vector shells 0.01 Mb ( 670) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 104, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 27.99544, renormalised to 28.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.7 secs total energy = -205.21873584 Ry Harris-Foulkes estimate = -205.39463550 Ry estimated scf accuracy < 0.23082826 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-04, avg # of iterations = 3.4 total cpu time spent up to now is 17.7 secs total energy = -205.27622674 Ry Harris-Foulkes estimate = -205.43728855 Ry estimated scf accuracy < 0.31562496 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.2 secs total energy = -205.33466639 Ry Harris-Foulkes estimate = -205.33542735 Ry estimated scf accuracy < 0.00195184 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-06, avg # of iterations = 4.5 total cpu time spent up to now is 27.5 secs total energy = -205.33973362 Ry Harris-Foulkes estimate = -205.34056159 Ry estimated scf accuracy < 0.00236827 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-06, avg # of iterations = 1.2 total cpu time spent up to now is 30.4 secs total energy = -205.33969996 Ry Harris-Foulkes estimate = -205.33987659 Ry estimated scf accuracy < 0.00057114 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 3.3 total cpu time spent up to now is 34.4 secs total energy = -205.33974799 Ry Harris-Foulkes estimate = -205.33979700 Ry estimated scf accuracy < 0.00007531 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 3.7 total cpu time spent up to now is 39.7 secs total energy = -205.33979089 Ry Harris-Foulkes estimate = -205.33981664 Ry estimated scf accuracy < 0.00005771 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.2 total cpu time spent up to now is 42.7 secs total energy = -205.33979411 Ry Harris-Foulkes estimate = -205.33979722 Ry estimated scf accuracy < 0.00000455 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 3.3 total cpu time spent up to now is 47.6 secs total energy = -205.33979898 Ry Harris-Foulkes estimate = -205.33980004 Ry estimated scf accuracy < 0.00000416 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 50.5 secs total energy = -205.33979790 Ry Harris-Foulkes estimate = -205.33979909 Ry estimated scf accuracy < 0.00000182 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-09, avg # of iterations = 2.6 total cpu time spent up to now is 54.6 secs total energy = -205.33979851 Ry Harris-Foulkes estimate = -205.33979874 Ry estimated scf accuracy < 0.00000037 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 58.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): 0.1230 0.1230 2.9827 2.9827 2.9827 2.9827 3.5529 3.5529 3.5529 3.5529 3.5834 3.5834 5.6962 5.6962 5.6962 5.6962 6.3378 6.3378 7.6537 7.6537 7.6537 7.6537 11.3685 11.3685 13.5468 13.5468 14.0424 14.0424 14.0424 14.0424 15.6436 15.6436 16.9091 16.9091 16.9091 16.9091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1889 PWs) bands (ev): 0.3344 0.3344 2.9387 2.9771 2.9771 3.0104 3.4713 3.5168 3.5168 3.6199 3.6201 3.6201 5.5525 5.5525 5.7002 5.8434 6.3648 6.3648 7.5482 7.5482 7.6367 7.6745 11.0105 11.0105 13.0832 13.0832 13.4168 13.4168 13.6469 13.7566 15.9029 15.9029 16.2982 16.2982 16.9033 16.9052 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 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1901 PWs) bands (ev): 0.8983 0.8983 2.9131 2.9601 2.9601 3.0004 3.4401 3.4967 3.4967 3.6090 3.6090 3.6189 5.2056 5.2056 5.8290 6.0150 6.5831 6.5831 7.3179 7.3179 7.6704 7.7284 9.3986 9.3986 12.5390 12.5390 13.0152 13.0497 13.0497 13.1312 16.0485 16.0485 16.3289 16.3289 16.4149 16.4386 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 0.6281 0.1183 0.1183 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1898 PWs) bands (ev): 1.5230 1.5230 2.9008 2.9008 2.9250 2.9633 3.4396 3.4396 3.4780 3.5357 3.5357 3.5557 5.1586 5.1586 5.9735 6.0577 6.7022 6.7022 7.0612 7.0612 7.7739 7.8018 8.1127 8.1127 11.9914 11.9914 12.5935 12.6413 13.0919 13.0919 15.9300 15.9300 16.0100 16.0236 16.2193 16.2193 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 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1889 PWs) bands (ev): 0.3344 0.3344 2.9387 2.9771 2.9771 3.0104 3.4713 3.5168 3.5168 3.6199 3.6201 3.6201 5.5525 5.5525 5.7002 5.8434 6.3648 6.3648 7.5482 7.5482 7.6367 7.6745 11.0105 11.0105 13.0831 13.0832 13.4168 13.4168 13.6469 13.7566 15.9029 15.9029 16.2982 16.2982 16.9033 16.9052 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 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1892 PWs) bands (ev): 0.4005 0.4005 2.9430 2.9430 3.0046 3.0046 3.4657 3.4657 3.5903 3.5903 3.6251 3.6251 5.5755 5.5755 5.7844 5.7844 6.3518 6.3518 7.5645 7.5645 7.5947 7.5947 11.1463 11.1463 12.5552 12.5552 12.7859 12.7859 14.0390 14.0390 15.1694 15.1694 16.9396 16.9396 17.3455 17.3455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1908 PWs) bands (ev): 0.8289 0.8302 2.9013 2.9755 2.9819 3.0090 3.4009 3.4979 3.5801 3.6038 3.6073 3.6467 5.3600 5.3835 5.8173 5.9719 6.4777 6.5601 7.3152 7.4144 7.6169 7.6350 9.9550 10.0518 11.5062 11.8390 11.9494 11.9794 13.7606 14.0218 15.3967 15.5981 16.4861 16.6426 17.4466 17.4550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1897 PWs) bands (ev): 1.3967 1.4038 2.8879 2.9457 2.9663 3.0249 3.4184 3.5104 3.5147 3.5427 3.6270 3.7004 5.1915 5.2607 5.9346 6.0660 6.6877 6.8122 7.0400 7.1689 7.7030 7.7459 8.3411 8.3678 10.8650 11.1053 11.5429 11.5752 13.8751 13.9480 15.5866 15.6460 17.0019 17.0045 17.5948 17.6289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1892 PWs) bands (ev): 1.6224 1.6340 2.8798 2.8818 2.9719 3.0288 3.4146 3.4343 3.5124 3.5319 3.6776 3.7234 5.2499 5.3301 6.0204 6.0256 6.6275 6.7134 7.0068 7.0153 7.7391 7.7538 7.8839 8.0334 10.4240 10.6151 11.7503 11.8491 13.9600 13.9740 15.5385 15.5409 16.5788 16.5887 18.0626 18.0644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1895 PWs) bands (ev): 1.2279 1.2302 2.8821 2.9082 2.9863 3.0473 3.3904 3.4420 3.5392 3.5660 3.6797 3.6871 5.2038 5.2273 5.8777 6.0194 6.6551 6.7687 7.1576 7.2017 7.6742 7.7414 8.8234 8.9109 10.4854 10.6399 12.5521 12.7017 14.1114 14.1885 15.5027 15.5626 16.2767 16.3083 17.2799 17.3402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1907 PWs) bands (ev): 0.6588 0.6593 2.9038 2.9514 3.0039 3.0101 3.4087 3.5081 3.5506 3.5865 3.6295 3.6536 5.3702 5.4313 5.7549 5.9106 6.4360 6.5125 7.4005 7.4330 7.6319 7.6771 10.4004 10.4909 11.2746 11.5078 13.3286 13.5809 13.9622 14.0609 15.6715 15.8399 16.1787 16.2428 16.4162 16.4606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1901 PWs) bands (ev): 0.8983 0.8983 2.9131 2.9601 2.9601 3.0004 3.4401 3.4967 3.4967 3.6090 3.6090 3.6189 5.2056 5.2056 5.8290 6.0150 6.5831 6.5831 7.3179 7.3179 7.6704 7.7284 9.3986 9.3986 12.5390 12.5390 13.0152 13.0497 13.0497 13.1312 16.0485 16.0485 16.3289 16.3289 16.4149 16.4386 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 0.6281 0.1183 0.1183 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1908 PWs) bands (ev): 0.8289 0.8302 2.9013 2.9755 2.9819 3.0090 3.4009 3.4979 3.5801 3.6038 3.6073 3.6467 5.3600 5.3835 5.8173 5.9719 6.4777 6.5601 7.3152 7.4144 7.6169 7.6350 9.9550 10.0518 11.5062 11.8390 11.9494 11.9794 13.7606 14.0218 15.3967 15.5981 16.4861 16.6426 17.4466 17.4550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1912 PWs) bands (ev): 1.0524 1.0524 2.9720 2.9720 3.0089 3.0089 3.4780 3.4780 3.5597 3.5597 3.6740 3.6740 5.4553 5.4553 5.9913 5.9913 6.5597 6.5597 7.3073 7.3073 7.5345 7.5345 9.8930 9.8930 10.8709 10.8709 10.9912 10.9912 12.6627 12.6627 15.1640 15.1640 18.2166 18.2166 18.5079 18.5084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1909 PWs) bands (ev): 1.3834 1.3986 2.9399 2.9475 3.0703 3.1058 3.4809 3.5209 3.6168 3.6483 3.7805 3.8010 5.3560 5.4199 5.9655 6.1318 6.7010 6.7750 7.0814 7.2863 7.5790 7.5985 8.5322 8.6378 9.6882 10.0606 10.3638 10.4205 12.9958 13.1551 15.4700 15.5329 18.0925 18.1919 18.9085 18.9275 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 0.8756 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1897 PWs) bands (ev): 1.5848 1.6234 2.8830 2.9423 3.0841 3.0846 3.4336 3.4797 3.5722 3.6412 4.0985 4.1246 5.4261 5.4821 5.8965 6.2073 6.6093 6.6399 7.0949 7.1221 7.4392 7.6002 7.8866 7.9613 8.9498 9.2484 10.5580 10.6684 13.5566 13.6273 16.5007 16.7348 17.9867 18.1444 18.3234 18.4453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1891 PWs) bands (ev): 1.5448 1.5664 2.8641 2.9421 2.9850 3.0821 3.4013 3.4149 3.5497 3.6014 3.8991 3.9682 5.3053 5.3689 6.0069 6.0325 6.6986 6.9061 7.0099 7.0223 7.5715 7.6339 8.2849 8.6675 8.8315 8.9734 11.4846 11.6166 14.0175 14.0246 16.3058 16.5375 17.2433 17.2989 17.8564 18.0551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1895 PWs) bands (ev): 1.2279 1.2302 2.8821 2.9082 2.9863 3.0473 3.3904 3.4420 3.5392 3.5660 3.6797 3.6871 5.2038 5.2273 5.8777 6.0194 6.6551 6.7687 7.1576 7.2017 7.6742 7.7414 8.8234 8.9109 10.4854 10.6399 12.5521 12.7017 14.1114 14.1885 15.5027 15.5626 16.2767 16.3083 17.2799 17.3402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1898 PWs) bands (ev): 1.5230 1.5230 2.9008 2.9008 2.9250 2.9633 3.4396 3.4396 3.4780 3.5357 3.5357 3.5557 5.1586 5.1586 5.9735 6.0577 6.7022 6.7022 7.0612 7.0612 7.7739 7.8018 8.1127 8.1127 11.9914 11.9914 12.5935 12.6413 13.0919 13.0919 15.9300 15.9300 16.0100 16.0236 16.2193 16.2193 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 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1897 PWs) bands (ev): 1.3967 1.4038 2.8879 2.9457 2.9663 3.0249 3.4184 3.5104 3.5147 3.5427 3.6270 3.7004 5.1915 5.2607 5.9346 6.0660 6.6877 6.8122 7.0400 7.1689 7.7030 7.7459 8.3411 8.3678 10.8650 11.1053 11.5429 11.5752 13.8751 13.9480 15.5866 15.6460 17.0019 17.0045 17.5948 17.6289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1909 PWs) bands (ev): 1.3834 1.3986 2.9399 2.9475 3.0703 3.1058 3.4809 3.5209 3.6168 3.6483 3.7805 3.8010 5.3560 5.4199 5.9655 6.1318 6.7010 6.7750 7.0814 7.2863 7.5790 7.5985 8.5322 8.6379 9.6882 10.0606 10.3638 10.4205 12.9958 13.1551 15.4700 15.5329 18.0925 18.1919 18.9085 18.9275 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 0.8756 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1896 PWs) bands (ev): 1.4566 1.4566 2.9294 2.9294 3.1794 3.1794 3.5089 3.5089 3.7233 3.7233 4.1574 4.1574 5.3430 5.3430 6.0098 6.0098 6.6537 6.6537 7.1716 7.1716 7.6318 7.6318 8.3931 8.3931 9.5644 9.5644 9.5993 9.5993 12.3467 12.3467 14.8714 14.8714 20.1563 20.1563 20.6713 20.6713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1898 PWs) bands (ev): 1.5167 1.5489 2.9008 2.9331 3.1441 3.1931 3.4605 3.5098 3.6692 3.7219 4.5149 4.5631 5.2736 5.2824 5.7543 6.0220 6.6767 6.7305 7.0282 7.2801 7.5840 7.7350 7.8807 8.0365 8.8199 9.1463 9.6229 9.7183 12.8501 12.9679 15.3593 15.3863 19.6149 19.8411 19.8859 20.0874 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 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1897 PWs) bands (ev): 1.5848 1.6234 2.8830 2.9423 3.0841 3.0846 3.4336 3.4797 3.5722 3.6412 4.0985 4.1246 5.4261 5.4821 5.8965 6.2073 6.6093 6.6399 7.0949 7.1221 7.4392 7.6002 7.8866 7.9613 8.9498 9.2484 10.5580 10.6684 13.5566 13.6273 16.5007 16.7348 17.9867 18.1444 18.3234 18.4453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1892 PWs) bands (ev): 1.6224 1.6340 2.8798 2.8818 2.9719 3.0288 3.4146 3.4343 3.5124 3.5319 3.6776 3.7234 5.2499 5.3301 6.0204 6.0256 6.6275 6.7134 7.0068 7.0153 7.7391 7.7538 7.8839 8.0334 10.4240 10.6151 11.7503 11.8491 13.9600 13.9740 15.5385 15.5409 16.5788 16.5887 18.0626 18.0644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1908 PWs) bands (ev): 0.8289 0.8302 2.9013 2.9755 2.9819 3.0090 3.4009 3.4979 3.5801 3.6038 3.6073 3.6467 5.3600 5.3835 5.8173 5.9719 6.4777 6.5601 7.3152 7.4144 7.6169 7.6350 9.9550 10.0518 11.5062 11.8390 11.9494 11.9794 13.7606 14.0218 15.3967 15.5981 16.4861 16.6426 17.4466 17.4550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1907 PWs) bands (ev): 0.6588 0.6593 2.9038 2.9514 3.0039 3.0101 3.4087 3.5081 3.5506 3.5865 3.6295 3.6536 5.3702 5.4313 5.7549 5.9106 6.4360 6.5125 7.4005 7.4330 7.6319 7.6771 10.4004 10.4909 11.2746 11.5078 13.3286 13.5809 13.9622 14.0609 15.6715 15.8399 16.1787 16.2428 16.4162 16.4606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1903 PWs) bands (ev): 1.2328 1.2405 2.9213 2.9352 2.9751 3.0744 3.3941 3.5183 3.5471 3.5841 3.6855 3.7326 5.3087 5.3430 5.8889 6.0400 6.6431 6.7866 7.1020 7.2867 7.6165 7.6682 9.1593 9.2671 9.7884 10.0238 11.3735 11.6608 14.0342 14.3199 15.7116 15.8914 16.0864 16.4094 18.2101 18.5040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1893 PWs) bands (ev): 1.5602 1.5915 2.8899 2.9408 2.9978 3.0909 3.4317 3.4817 3.5504 3.5797 3.8922 3.9728 5.3271 5.4386 5.9900 6.0867 6.6261 6.8384 7.0377 7.0814 7.5463 7.7255 7.9490 8.1915 9.2657 9.5108 10.6845 10.9298 14.6802 14.8704 15.4332 15.5276 16.9871 17.2029 18.8048 19.0660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1897 PWs) bands (ev): 1.3967 1.4038 2.8879 2.9457 2.9663 3.0249 3.4184 3.5104 3.5147 3.5427 3.6270 3.7004 5.1915 5.2607 5.9346 6.0660 6.6877 6.8122 7.0400 7.1689 7.7030 7.7459 8.3411 8.3678 10.8650 11.1053 11.5429 11.5752 13.8751 13.9480 15.5866 15.6460 17.0019 17.0045 17.5948 17.6289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1895 PWs) bands (ev): 1.2279 1.2302 2.8821 2.9082 2.9863 3.0473 3.3904 3.4420 3.5392 3.5660 3.6797 3.6871 5.2038 5.2273 5.8777 6.0194 6.6551 6.7687 7.1576 7.2017 7.6742 7.7414 8.8234 8.9109 10.4854 10.6399 12.5521 12.7017 14.1114 14.1885 15.5027 15.5626 16.2767 16.3083 17.2799 17.3402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1903 PWs) bands (ev): 1.2328 1.2405 2.9213 2.9352 2.9751 3.0744 3.3941 3.5183 3.5471 3.5841 3.6855 3.7326 5.3087 5.3430 5.8889 6.0400 6.6431 6.7866 7.1020 7.2867 7.6165 7.6682 9.1593 9.2671 9.7884 10.0238 11.3735 11.6608 14.0342 14.3199 15.7116 15.8914 16.0864 16.4094 18.2101 18.5040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1909 PWs) bands (ev): 1.3834 1.3986 2.9399 2.9475 3.0703 3.1058 3.4809 3.5209 3.6168 3.6483 3.7805 3.8010 5.3560 5.4199 5.9655 6.1318 6.7010 6.7750 7.0814 7.2863 7.5790 7.5985 8.5322 8.6379 9.6882 10.0606 10.3638 10.4205 12.9958 13.1551 15.4700 15.5329 18.0925 18.1919 18.9085 18.9275 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 0.8756 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1885 PWs) bands (ev): 1.5208 1.5616 2.9049 2.9368 3.1012 3.1599 3.4603 3.5195 3.6309 3.6551 4.2286 4.2560 5.3812 5.4775 5.8886 6.1195 6.5732 6.8867 7.0969 7.2848 7.3593 7.6929 8.0508 8.0959 8.8525 9.0235 9.6957 9.9188 13.6564 13.8481 15.7323 15.8210 17.6632 17.8404 19.6863 19.8278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1887 PWs) bands (ev): 1.5838 1.6415 2.8832 2.9370 3.0730 3.1381 3.4725 3.4950 3.5654 3.6196 4.3234 4.3770 5.4984 5.6777 5.9228 6.2945 6.3260 6.5838 7.0316 7.2368 7.2934 7.5733 7.9823 8.1608 8.3799 8.6655 9.8352 10.0549 14.6137 14.7697 16.4022 16.5671 17.0509 17.1512 18.5324 18.6707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1893 PWs) bands (ev): 1.5602 1.5915 2.8899 2.9408 2.9978 3.0909 3.4317 3.4817 3.5504 3.5797 3.8922 3.9728 5.3271 5.4386 5.9900 6.0867 6.6261 6.8384 7.0377 7.0814 7.5463 7.7255 7.9490 8.1915 9.2657 9.5108 10.6845 10.9298 14.6802 14.8704 15.4332 15.5276 16.9871 17.2029 18.8048 19.0660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1892 PWs) bands (ev): 1.6224 1.6340 2.8798 2.8818 2.9719 3.0288 3.4146 3.4343 3.5124 3.5319 3.6776 3.7234 5.2499 5.3301 6.0204 6.0256 6.6275 6.7134 7.0068 7.0153 7.7391 7.7538 7.8839 8.0334 10.4240 10.6151 11.7503 11.8491 13.9600 13.9740 15.5385 15.5409 16.5788 16.5887 18.0626 18.0644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1893 PWs) bands (ev): 1.5602 1.5915 2.8899 2.9408 2.9978 3.0909 3.4317 3.4817 3.5504 3.5797 3.8922 3.9728 5.3271 5.4386 5.9900 6.0867 6.6261 6.8384 7.0377 7.0814 7.5463 7.7255 7.9490 8.1915 9.2657 9.5108 10.6845 10.9298 14.6802 14.8704 15.4332 15.5276 16.9871 17.2029 18.8048 19.0660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1885 PWs) bands (ev): 1.5208 1.5616 2.9049 2.9368 3.1012 3.1599 3.4603 3.5195 3.6309 3.6551 4.2286 4.2560 5.3812 5.4775 5.8886 6.1195 6.5732 6.8867 7.0969 7.2848 7.3593 7.6929 8.0508 8.0959 8.8525 9.0235 9.6957 9.9188 13.6564 13.8481 15.7323 15.8210 17.6632 17.8404 19.6863 19.8278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1898 PWs) bands (ev): 1.5167 1.5489 2.9008 2.9331 3.1441 3.1931 3.4605 3.5098 3.6692 3.7219 4.5149 4.5631 5.2736 5.2824 5.7543 6.0220 6.6767 6.7305 7.0282 7.2801 7.5840 7.7350 7.8807 8.0365 8.8199 9.1463 9.6229 9.7183 12.8501 12.9679 15.3593 15.3863 19.6149 19.8411 19.8859 20.0874 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 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1897 PWs) bands (ev): 1.5848 1.6234 2.8830 2.9423 3.0841 3.0846 3.4336 3.4797 3.5722 3.6412 4.0985 4.1246 5.4261 5.4821 5.8965 6.2073 6.6093 6.6399 7.0949 7.1221 7.4392 7.6002 7.8866 7.9613 8.9498 9.2484 10.5580 10.6684 13.5566 13.6273 16.5007 16.7348 17.9867 18.1444 18.3234 18.4453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1893 PWs) bands (ev): 1.5602 1.5915 2.8899 2.9408 2.9978 3.0909 3.4317 3.4817 3.5504 3.5797 3.8922 3.9728 5.3271 5.4386 5.9900 6.0867 6.6261 6.8384 7.0377 7.0814 7.5463 7.7255 7.9490 8.1915 9.2657 9.5108 10.6845 10.9298 14.6802 14.8704 15.4332 15.5276 16.9871 17.2029 18.8048 19.0660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1891 PWs) bands (ev): 1.5448 1.5664 2.8641 2.9421 2.9850 3.0821 3.4013 3.4149 3.5497 3.6014 3.8991 3.9682 5.3053 5.3689 6.0069 6.0325 6.6986 6.9061 7.0099 7.0223 7.5715 7.6339 8.2849 8.6675 8.8315 8.9734 11.4846 11.6166 14.0175 14.0246 16.3058 16.5375 17.2433 17.2989 17.8564 18.0551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1887 PWs) bands (ev): 1.5838 1.6415 2.8832 2.9370 3.0730 3.1381 3.4725 3.4950 3.5654 3.6196 4.3234 4.3770 5.4984 5.6777 5.9228 6.2945 6.3260 6.5838 7.0316 7.2368 7.2934 7.5733 7.9823 8.1608 8.3799 8.6655 9.8352 10.0549 14.6137 14.7697 16.4022 16.5671 17.0509 17.1512 18.5324 18.6707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0224 ev ! total energy = -205.33979861 Ry Harris-Foulkes estimate = -205.33979861 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.06996816 Ry hartree contribution = 41.94796405 Ry xc contribution = -67.25211523 Ry ewald contribution = -148.96561278 Ry smearing contrib. (-TS) = -0.00006650 Ry convergence has been achieved in 12 iterations Writing output data file CdSbAu.save init_run : 3.41s CPU 1.89s WALL ( 1 calls) electrons : 101.26s CPU 53.34s WALL ( 1 calls) Called by init_run: wfcinit : 2.11s CPU 1.13s WALL ( 1 calls) potinit : 0.12s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 77.98s CPU 41.10s WALL ( 13 calls) sum_band : 18.38s CPU 9.70s WALL ( 13 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.21s CPU 0.11s WALL ( 13 calls) newd : 4.50s CPU 2.35s WALL ( 13 calls) mix_rho : 0.20s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.12s WALL ( 1188 calls) cegterg : 75.99s CPU 40.03s WALL ( 572 calls) Called by sum_band: sum_band:bec : 5.77s CPU 2.94s WALL ( 572 calls) addusdens : 3.26s CPU 1.75s WALL ( 13 calls) Called by *egterg: h_psi : 47.96s CPU 25.75s WALL ( 2135 calls) s_psi : 2.70s CPU 1.40s WALL ( 2135 calls) g_psi : 0.03s CPU 0.03s WALL ( 1519 calls) cdiaghg : 22.48s CPU 11.45s WALL ( 2047 calls) cegterg:over : 1.66s CPU 0.85s WALL ( 1519 calls) cegterg:upda : 1.06s CPU 0.57s WALL ( 1519 calls) cegterg:last : 0.54s CPU 0.28s WALL ( 616 calls) cdiaghg:chol : 1.17s CPU 0.62s WALL ( 2047 calls) cdiaghg:inve : 0.44s CPU 0.24s WALL ( 2047 calls) cdiaghg:para : 1.26s CPU 0.67s WALL ( 4094 calls) Called by h_psi: h_psi:vloc : 41.91s CPU 22.59s WALL ( 2135 calls) h_psi:vnl : 5.99s CPU 3.13s WALL ( 2135 calls) add_vuspsi : 3.76s CPU 1.97s WALL ( 2135 calls) General routines calbec : 2.95s CPU 1.53s WALL ( 2707 calls) fft : 0.86s CPU 0.44s WALL ( 397 calls) ffts : 0.05s CPU 0.03s WALL ( 104 calls) fftw : 45.52s CPU 24.53s WALL ( 277928 calls) interpolate : 0.16s CPU 0.08s WALL ( 104 calls) Parallel routines fft_scatter : 20.09s CPU 10.77s WALL ( 278429 calls) PWSCF : 1m48.86s CPU 1m 0.53s WALL This run was terminated on: 6:11:37 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=