Program PWSCF v.5.4.0 starts on 10Feb2017 at 20:47:43 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 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 86 25 7 3209 490 79 Max 87 26 8 3214 508 84 Sum 3115 913 265 115603 17933 2891 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 = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 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)= 8.431662 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 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Ag 11.00 107.86820 Ag( 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: 115603 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 17933 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 128, 36) NL pseudopotentials 0.10 Mb ( 64, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3213) G-vector shells 0.01 Mb ( 681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 128, 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 27.99515, renormalised to 28.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 4.0 total cpu time spent up to now is 17.6 secs total energy = -204.51858691 Ry Harris-Foulkes estimate = -204.54481213 Ry estimated scf accuracy < 0.04300271 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 3.0 total cpu time spent up to now is 23.6 secs total energy = -204.52424382 Ry Harris-Foulkes estimate = -204.54447811 Ry estimated scf accuracy < 0.03660200 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.1 total cpu time spent up to now is 28.6 secs total energy = -204.53300187 Ry Harris-Foulkes estimate = -204.53416308 Ry estimated scf accuracy < 0.00238098 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-06, avg # of iterations = 3.1 total cpu time spent up to now is 34.0 secs total energy = -204.53365890 Ry Harris-Foulkes estimate = -204.53409905 Ry estimated scf accuracy < 0.00091697 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 2.0 total cpu time spent up to now is 38.6 secs total energy = -204.53383320 Ry Harris-Foulkes estimate = -204.53383701 Ry estimated scf accuracy < 0.00001044 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-08, avg # of iterations = 3.8 total cpu time spent up to now is 45.2 secs total energy = -204.53384836 Ry Harris-Foulkes estimate = -204.53384944 Ry estimated scf accuracy < 0.00000253 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 49.8 secs total energy = -204.53384874 Ry Harris-Foulkes estimate = -204.53384875 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 3.6 total cpu time spent up to now is 55.9 secs total energy = -204.53384878 Ry Harris-Foulkes estimate = -204.53384879 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 3.0 total cpu time spent up to now is 61.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -0.4762 -0.4762 1.6532 1.6532 1.6532 1.6532 2.2906 2.2906 2.2906 2.2906 2.2942 2.2942 4.7672 4.7672 4.7672 4.7672 4.9563 4.9563 5.8787 5.8787 5.8787 5.8787 10.3324 10.3324 11.5630 11.5630 12.1578 12.1578 12.1578 12.1578 15.0357 15.0357 15.4372 15.4372 15.4372 15.4372 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 ( 2205 PWs) bands (ev): -0.2841 -0.2841 1.6233 1.6521 1.6521 1.6705 2.2480 2.2583 2.2583 2.3205 2.3205 2.3262 4.6429 4.6429 4.8031 4.8631 5.0054 5.0054 5.8344 5.8344 5.8583 5.8766 9.5070 9.5070 11.4716 11.4716 11.9010 11.9324 12.1077 12.1077 14.9141 14.9141 15.1623 15.1623 15.4037 15.4051 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 0.3499 ( 2220 PWs) bands (ev): 0.2238 0.2238 1.6031 1.6481 1.6481 1.6609 2.2327 2.2331 2.2331 2.3176 2.3176 2.3286 4.3596 4.3596 4.9222 5.0048 5.1969 5.1969 5.7401 5.7401 5.8507 5.8809 7.8088 7.8088 11.0887 11.0887 11.4683 11.5065 12.1928 12.1928 14.4981 14.4981 14.7833 14.7961 14.9281 14.9281 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 0.0000 0.5249 ( 2232 PWs) bands (ev): 0.7740 0.7740 1.6078 1.6234 1.6234 1.6332 2.1994 2.1994 2.2564 2.2755 2.2755 2.2985 4.2994 4.2994 5.0224 5.0610 5.3543 5.3543 5.6417 5.6417 5.8923 5.9073 6.4535 6.4535 10.7879 10.7879 11.1933 11.2108 12.2181 12.2181 14.0683 14.0683 14.2662 14.2735 14.7780 14.7780 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 0.9874 0.9561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2205 PWs) bands (ev): -0.2841 -0.2841 1.6233 1.6521 1.6521 1.6705 2.2480 2.2583 2.2583 2.3205 2.3205 2.3262 4.6429 4.6429 4.8031 4.8631 5.0054 5.0054 5.8344 5.8344 5.8583 5.8766 9.5070 9.5070 11.4716 11.4716 11.9010 11.9324 12.1077 12.1077 14.9141 14.9141 15.1623 15.1623 15.4037 15.4051 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 0.1650 0.1166 ( 2213 PWs) bands (ev): -0.2280 -0.2280 1.6316 1.6316 1.6693 1.6693 2.2353 2.2353 2.3090 2.3090 2.3245 2.3245 4.6715 4.6715 4.8359 4.8359 4.9978 4.9978 5.8217 5.8217 5.8520 5.8520 9.6784 9.6784 10.8711 10.8711 11.1545 11.1545 12.7364 12.7364 14.2174 14.2174 15.6948 15.6948 15.8197 15.8197 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2229 PWs) bands (ev): 0.1423 0.1438 1.6150 1.6620 1.6630 1.6803 2.2018 2.2527 2.3085 2.3157 2.3187 2.3495 4.4768 4.4907 4.9130 4.9750 5.1297 5.1803 5.7132 5.7575 5.8366 5.8456 8.4464 8.4510 10.2922 10.2923 10.4820 10.5728 12.3985 12.5220 14.3550 14.4983 15.1985 15.2381 15.9725 15.9767 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 ( 2233 PWs) bands (ev): 0.6079 0.6092 1.6252 1.6403 1.6788 1.7305 2.2253 2.2554 2.2624 2.2873 2.3629 2.4117 4.3529 4.3844 5.0073 5.0656 5.3172 5.3690 5.6293 5.6922 5.8701 5.8867 6.8200 6.8418 9.7585 9.7818 10.1698 10.1858 12.4454 12.4806 14.2709 14.2982 15.3742 15.3941 16.1445 16.1950 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 ( 2247 PWs) bands (ev): 0.7838 0.7886 1.6007 1.6338 1.6923 1.7462 2.2064 2.2124 2.2706 2.2767 2.4121 2.4462 4.4029 4.4442 5.0505 5.0551 5.3964 5.4110 5.5959 5.6135 5.9113 5.9210 6.2354 6.2893 9.2974 9.3153 10.4604 10.4796 12.6531 12.6720 14.0919 14.1119 14.8337 14.8470 16.5202 16.5653 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 ( 2225 PWs) bands (ev): 0.4846 0.4902 1.5860 1.6401 1.6571 1.7295 2.1859 2.2038 2.2866 2.2943 2.3795 2.3992 4.3628 4.3658 4.9642 5.0080 5.2955 5.3195 5.6713 5.6843 5.8626 5.8865 7.3172 7.3510 9.2716 9.2797 11.1804 11.2219 13.0250 13.0970 13.9214 14.0038 14.5834 14.6001 16.0809 16.1310 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 0.9951 0.9062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2235 PWs) bands (ev): 0.0032 0.0056 1.5998 1.6409 1.6702 1.6772 2.1981 2.2431 2.2897 2.3091 2.3329 2.3446 4.4913 4.5327 4.8615 4.9052 5.1059 5.1314 5.7675 5.7742 5.8481 5.8662 8.8000 8.8000 10.0248 10.0534 11.8090 11.8722 12.8735 12.8975 14.3139 14.3858 14.7455 14.7474 15.3126 15.4122 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 ( 2220 PWs) bands (ev): 0.2238 0.2238 1.6031 1.6481 1.6481 1.6609 2.2327 2.2331 2.2331 2.3176 2.3176 2.3286 4.3596 4.3596 4.9222 5.0048 5.1969 5.1969 5.7401 5.7401 5.8507 5.8809 7.8088 7.8088 11.0887 11.0887 11.4683 11.5065 12.1928 12.1928 14.4981 14.4981 14.7833 14.7961 14.9281 14.9281 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 0.0583 ( 2229 PWs) bands (ev): 0.1423 0.1438 1.6150 1.6620 1.6630 1.6803 2.2018 2.2527 2.3085 2.3157 2.3187 2.3495 4.4768 4.4907 4.9130 4.9750 5.1297 5.1803 5.7132 5.7575 5.8366 5.8456 8.4464 8.4510 10.2922 10.2923 10.4820 10.5728 12.3985 12.5220 14.3550 14.4983 15.1985 15.2381 15.9725 15.9767 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 ( 2241 PWs) bands (ev): 0.2845 0.2845 1.6685 1.6685 1.7255 1.7255 2.2875 2.2875 2.3163 2.3163 2.3642 2.3642 4.5320 4.5320 5.0337 5.0337 5.2204 5.2204 5.6497 5.6497 5.8066 5.8066 8.6179 8.6179 9.3934 9.3934 9.6060 9.6060 10.9901 10.9901 14.1945 14.1945 16.7732 16.7732 17.0900 17.0900 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 ( 2239 PWs) bands (ev): 0.4953 0.5056 1.6541 1.6549 1.8234 1.8253 2.2543 2.2930 2.3418 2.3641 2.5870 2.6065 4.4747 4.5076 5.0445 5.1243 5.3635 5.4372 5.5393 5.6855 5.8220 5.8257 7.3828 7.3969 8.4387 8.4861 9.0763 9.0888 11.1941 11.2644 14.4832 14.5424 16.7900 16.7977 17.3489 17.3587 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 0.9867 0.2978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2247 PWs) bands (ev): 0.6378 0.6653 1.6216 1.6462 1.8233 1.8607 2.2190 2.2713 2.2860 2.3545 2.8410 2.8525 4.5926 4.6352 4.9897 5.1367 5.4331 5.4707 5.6300 5.6862 6.0230 6.0646 6.1829 6.2535 7.6577 7.6836 9.3255 9.3438 11.8324 11.8738 15.4981 15.6701 16.5416 16.5735 16.8482 16.9179 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 ( 2243 PWs) bands (ev): 0.6677 0.6801 1.5887 1.6481 1.7590 1.8058 2.1941 2.2075 2.2795 2.3270 2.6251 2.6564 4.4830 4.5133 5.0314 5.0553 5.4503 5.4792 5.5851 5.5979 5.8720 5.8992 6.8624 6.9932 7.5782 7.5981 10.1796 10.2112 12.4670 12.4812 15.0867 15.2017 15.6186 15.6539 16.8322 16.8395 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 ( 2225 PWs) bands (ev): 0.4846 0.4902 1.5860 1.6401 1.6571 1.7295 2.1859 2.2038 2.2866 2.2943 2.3795 2.3992 4.3628 4.3658 4.9642 5.0080 5.2955 5.3195 5.6713 5.6843 5.8626 5.8865 7.3172 7.3510 9.2716 9.2797 11.1804 11.2219 13.0250 13.0970 13.9214 14.0038 14.5834 14.6001 16.0809 16.1310 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 0.9951 0.9062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2232 PWs) bands (ev): 0.7740 0.7740 1.6078 1.6234 1.6234 1.6332 2.1994 2.1994 2.2564 2.2755 2.2755 2.2985 4.2994 4.2994 5.0224 5.0610 5.3543 5.3543 5.6417 5.6417 5.8923 5.9073 6.4535 6.4535 10.7879 10.7879 11.1933 11.2108 12.2181 12.2181 14.0683 14.0683 14.2662 14.2735 14.7780 14.7780 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 0.9874 0.9561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2233 PWs) bands (ev): 0.6079 0.6092 1.6252 1.6403 1.6788 1.7305 2.2253 2.2554 2.2624 2.2873 2.3629 2.4117 4.3529 4.3844 5.0073 5.0656 5.3172 5.3690 5.6293 5.6922 5.8701 5.8867 6.8200 6.8418 9.7585 9.7818 10.1698 10.1858 12.4454 12.4806 14.2709 14.2982 15.3742 15.3941 16.1445 16.1950 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 ( 2239 PWs) bands (ev): 0.4953 0.5056 1.6541 1.6549 1.8234 1.8253 2.2543 2.2930 2.3418 2.3641 2.5870 2.6065 4.4747 4.5076 5.0445 5.1243 5.3635 5.4372 5.5393 5.6855 5.8220 5.8257 7.3828 7.3969 8.4387 8.4861 9.0763 9.0888 11.1941 11.2644 14.4832 14.5424 16.7900 16.7977 17.3489 17.3587 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 0.9867 0.2978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2245 PWs) bands (ev): 0.4833 0.4833 1.6561 1.6561 1.8979 1.8979 2.2755 2.2755 2.4027 2.4027 3.0133 3.0133 4.5061 4.5061 5.0585 5.0585 5.4337 5.4337 5.5916 5.5916 5.8251 5.8251 7.1041 7.1041 8.2777 8.2777 8.5230 8.5230 10.2091 10.2091 13.8288 13.8288 18.6369 18.6369 19.1915 19.1915 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 ( 2241 PWs) bands (ev): 0.5255 0.5475 1.6451 1.6514 1.8724 1.9257 2.2410 2.2897 2.3568 2.4058 3.1947 3.2376 4.6268 4.6370 4.8251 4.9793 5.4954 5.5409 5.5731 5.7223 5.8864 5.9138 6.6585 6.7128 7.4712 7.4823 8.5085 8.5141 10.8983 10.9519 14.3256 14.3649 18.1059 18.2111 18.5728 18.6199 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 0.4949-0.5249 ( 2247 PWs) bands (ev): 0.6378 0.6653 1.6216 1.6462 1.8233 1.8607 2.2190 2.2713 2.2860 2.3545 2.8410 2.8525 4.5926 4.6352 4.9897 5.1367 5.4331 5.4707 5.6300 5.6862 6.0230 6.0646 6.1829 6.2535 7.6577 7.6836 9.3255 9.3438 11.8324 11.8738 15.4981 15.6701 16.5416 16.5735 16.8482 16.9179 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 ( 2247 PWs) bands (ev): 0.7838 0.7886 1.6007 1.6338 1.6923 1.7462 2.2064 2.2124 2.2706 2.2767 2.4121 2.4462 4.4029 4.4442 5.0505 5.0551 5.3964 5.4110 5.5959 5.6135 5.9113 5.9210 6.2354 6.2893 9.2974 9.3153 10.4604 10.4796 12.6531 12.6720 14.0919 14.1119 14.8337 14.8470 16.5202 16.5653 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 ( 2229 PWs) bands (ev): 0.1423 0.1438 1.6150 1.6620 1.6630 1.6803 2.2018 2.2527 2.3085 2.3157 2.3187 2.3495 4.4768 4.4907 4.9130 4.9750 5.1297 5.1803 5.7132 5.7575 5.8366 5.8456 8.4464 8.4510 10.2922 10.2923 10.4820 10.5728 12.3985 12.5220 14.3550 14.4983 15.1985 15.2381 15.9725 15.9767 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 ( 2235 PWs) bands (ev): 0.0032 0.0056 1.5998 1.6409 1.6702 1.6772 2.1981 2.2431 2.2897 2.3091 2.3329 2.3446 4.4913 4.5327 4.8615 4.9052 5.1059 5.1314 5.7675 5.7742 5.8481 5.8662 8.8000 8.8000 10.0248 10.0534 11.8090 11.8722 12.8735 12.8975 14.3139 14.3858 14.7455 14.7474 15.3126 15.4122 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 ( 2235 PWs) bands (ev): 0.4471 0.4517 1.6251 1.6623 1.6909 1.7673 2.2141 2.2619 2.2986 2.3091 2.4069 2.4546 4.4355 4.4517 4.9786 5.0284 5.3016 5.3474 5.6093 5.6924 5.8425 5.8562 7.7790 7.8392 8.5579 8.6530 10.0321 10.1086 12.5017 12.5950 14.6237 14.6361 15.0531 15.1430 16.6334 16.7900 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 ( 2235 PWs) bands (ev): 0.6563 0.6808 1.6086 1.6501 1.7906 1.8145 2.2250 2.2495 2.2906 2.3054 2.6569 2.6807 4.4982 4.5587 5.0408 5.0789 5.4383 5.4603 5.5736 5.6373 5.9112 5.9467 6.5022 6.5820 8.0977 8.1591 9.3289 9.3641 13.1978 13.2575 13.9485 13.9833 16.0047 16.2090 17.1860 17.3364 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 ( 2233 PWs) bands (ev): 0.6079 0.6092 1.6252 1.6403 1.6788 1.7305 2.2253 2.2554 2.2624 2.2873 2.3629 2.4117 4.3529 4.3844 5.0073 5.0656 5.3172 5.3690 5.6293 5.6922 5.8701 5.8867 6.8200 6.8418 9.7585 9.7818 10.1698 10.1858 12.4454 12.4806 14.2709 14.2982 15.3742 15.3941 16.1445 16.1950 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 ( 2225 PWs) bands (ev): 0.4846 0.4902 1.5860 1.6401 1.6571 1.7295 2.1859 2.2038 2.2866 2.2943 2.3795 2.3992 4.3628 4.3658 4.9642 5.0080 5.2955 5.3195 5.6713 5.6843 5.8626 5.8865 7.3172 7.3510 9.2716 9.2797 11.1804 11.2219 13.0250 13.0970 13.9214 14.0038 14.5834 14.6001 16.0809 16.1310 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 0.9951 0.9062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2235 PWs) bands (ev): 0.4471 0.4517 1.6251 1.6623 1.6909 1.7673 2.2141 2.2619 2.2986 2.3091 2.4069 2.4546 4.4355 4.4517 4.9786 5.0284 5.3016 5.3474 5.6093 5.6924 5.8425 5.8562 7.7790 7.8392 8.5579 8.6530 10.0321 10.1086 12.5017 12.5950 14.6237 14.6361 15.0531 15.1430 16.6334 16.7900 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 ( 2239 PWs) bands (ev): 0.4953 0.5056 1.6541 1.6549 1.8234 1.8253 2.2543 2.2930 2.3418 2.3641 2.5870 2.6065 4.4747 4.5076 5.0445 5.1243 5.3635 5.4372 5.5393 5.6855 5.8220 5.8257 7.3828 7.3969 8.4387 8.4861 9.0763 9.0888 11.1941 11.2644 14.4832 14.5424 16.7900 16.7977 17.3489 17.3587 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 0.9867 0.2978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2227 PWs) bands (ev): 0.5553 0.5851 1.6374 1.6516 1.8478 1.8995 2.2422 2.2942 2.3276 2.3646 2.9777 3.0163 4.5824 4.6411 4.9705 5.0760 5.4417 5.5526 5.5660 5.6889 5.8871 5.9409 6.8354 6.9427 7.4236 7.5804 8.2755 8.3499 11.8787 11.9396 14.7816 14.8471 16.2142 16.2366 18.3932 18.5932 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 ( 2232 PWs) bands (ev): 0.6127 0.6560 1.6182 1.6476 1.8313 1.8952 2.2480 2.2737 2.2876 2.3355 3.0117 3.0714 4.6901 4.7789 5.0328 5.1725 5.3802 5.4650 5.5878 5.6589 6.1170 6.2082 6.3298 6.4414 7.0004 7.0950 8.4360 8.4563 12.9598 13.0056 14.9206 14.9855 16.1094 16.2568 17.2099 17.2393 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 ( 2235 PWs) bands (ev): 0.6563 0.6808 1.6086 1.6501 1.7906 1.8145 2.2250 2.2495 2.2906 2.3054 2.6569 2.6807 4.4982 4.5587 5.0408 5.0789 5.4383 5.4603 5.5736 5.6373 5.9112 5.9467 6.5022 6.5820 8.0977 8.1591 9.3289 9.3641 13.1978 13.2575 13.9485 13.9833 16.0047 16.2090 17.1860 17.3364 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 ( 2247 PWs) bands (ev): 0.7838 0.7886 1.6007 1.6338 1.6923 1.7462 2.2064 2.2124 2.2706 2.2767 2.4121 2.4462 4.4029 4.4442 5.0505 5.0551 5.3964 5.4110 5.5959 5.6135 5.9113 5.9210 6.2354 6.2893 9.2974 9.3153 10.4604 10.4796 12.6531 12.6720 14.0919 14.1119 14.8337 14.8470 16.5202 16.5653 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 ( 2235 PWs) bands (ev): 0.6563 0.6808 1.6086 1.6501 1.7906 1.8145 2.2250 2.2495 2.2906 2.3054 2.6569 2.6807 4.4982 4.5587 5.0408 5.0789 5.4383 5.4603 5.5736 5.6373 5.9112 5.9467 6.5022 6.5820 8.0977 8.1591 9.3289 9.3641 13.1978 13.2575 13.9485 13.9833 16.0047 16.2090 17.1860 17.3364 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 ( 2227 PWs) bands (ev): 0.5553 0.5851 1.6374 1.6516 1.8478 1.8995 2.2422 2.2942 2.3276 2.3646 2.9777 3.0163 4.5824 4.6411 4.9705 5.0760 5.4417 5.5526 5.5660 5.6889 5.8871 5.9409 6.8354 6.9427 7.4236 7.5804 8.2755 8.3499 11.8787 11.9396 14.7816 14.8471 16.2142 16.2366 18.3932 18.5932 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 ( 2241 PWs) bands (ev): 0.5255 0.5475 1.6451 1.6514 1.8724 1.9257 2.2410 2.2897 2.3568 2.4058 3.1947 3.2376 4.6268 4.6370 4.8251 4.9793 5.4954 5.5409 5.5731 5.7223 5.8864 5.9138 6.6585 6.7128 7.4712 7.4823 8.5085 8.5141 10.8983 10.9519 14.3256 14.3649 18.1059 18.2111 18.5729 18.6199 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 = 0.2857-0.6598 0.0583 ( 2247 PWs) bands (ev): 0.6378 0.6653 1.6216 1.6462 1.8233 1.8607 2.2190 2.2713 2.2860 2.3545 2.8410 2.8525 4.5926 4.6352 4.9897 5.1367 5.4331 5.4707 5.6300 5.6862 6.0230 6.0646 6.1829 6.2535 7.6577 7.6836 9.3255 9.3438 11.8324 11.8738 15.4981 15.6701 16.5416 16.5735 16.8482 16.9179 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 ( 2235 PWs) bands (ev): 0.6563 0.6808 1.6086 1.6501 1.7906 1.8145 2.2250 2.2495 2.2906 2.3054 2.6569 2.6807 4.4982 4.5587 5.0408 5.0789 5.4383 5.4603 5.5736 5.6373 5.9112 5.9467 6.5022 6.5820 8.0977 8.1591 9.3289 9.3641 13.1978 13.2575 13.9485 13.9833 16.0047 16.2090 17.1860 17.3364 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 ( 2243 PWs) bands (ev): 0.6677 0.6801 1.5887 1.6481 1.7590 1.8058 2.1941 2.2075 2.2795 2.3270 2.6251 2.6564 4.4830 4.5133 5.0314 5.0553 5.4503 5.4792 5.5851 5.5979 5.8720 5.8992 6.8624 6.9932 7.5782 7.5981 10.1796 10.2112 12.4670 12.4812 15.0867 15.2017 15.6186 15.6539 16.8322 16.8395 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 ( 2232 PWs) bands (ev): 0.6127 0.6560 1.6182 1.6476 1.8313 1.8952 2.2480 2.2737 2.2876 2.3355 3.0117 3.0714 4.6901 4.7789 5.0328 5.1725 5.3802 5.4650 5.5878 5.6589 6.1170 6.2082 6.3298 6.4414 7.0004 7.0950 8.4360 8.4563 12.9598 13.0056 14.9206 14.9855 16.1094 16.2568 17.2099 17.2393 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 11.2527 ev ! total energy = -204.53384878 Ry Harris-Foulkes estimate = -204.53384878 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.48277695 Ry hartree contribution = 50.27753915 Ry xc contribution = -57.70384731 Ry ewald contribution = -147.62468618 Ry smearing contrib. (-TS) = -0.00007748 Ry convergence has been achieved in 9 iterations Writing output data file CdAgSb.save init_run : 4.34s CPU 2.33s WALL ( 1 calls) electrons : 106.68s CPU 55.65s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 1.56s WALL ( 1 calls) potinit : 0.15s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 83.97s CPU 43.73s WALL ( 10 calls) sum_band : 19.06s CPU 10.02s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.13s CPU 0.07s WALL ( 10 calls) newd : 3.54s CPU 1.85s WALL ( 10 calls) mix_rho : 0.14s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.12s WALL ( 924 calls) cegterg : 82.09s CPU 42.76s WALL ( 440 calls) Called by sum_band: sum_band:bec : 4.49s CPU 2.28s WALL ( 440 calls) addusdens : 2.53s CPU 1.41s WALL ( 10 calls) Called by *egterg: h_psi : 57.81s CPU 30.38s WALL ( 1865 calls) s_psi : 2.38s CPU 1.19s WALL ( 1865 calls) g_psi : 0.05s CPU 0.03s WALL ( 1381 calls) cdiaghg : 20.52s CPU 10.47s WALL ( 1777 calls) cegterg:over : 1.54s CPU 0.77s WALL ( 1381 calls) cegterg:upda : 1.06s CPU 0.53s WALL ( 1381 calls) cegterg:last : 0.40s CPU 0.20s WALL ( 440 calls) cdiaghg:chol : 1.06s CPU 0.56s WALL ( 1777 calls) cdiaghg:inve : 0.47s CPU 0.24s WALL ( 1777 calls) cdiaghg:para : 1.14s CPU 0.57s WALL ( 3554 calls) Called by h_psi: h_psi:vloc : 52.77s CPU 27.77s WALL ( 1865 calls) h_psi:vnl : 4.96s CPU 2.58s WALL ( 1865 calls) add_vuspsi : 3.10s CPU 1.61s WALL ( 1865 calls) General routines calbec : 2.42s CPU 1.26s WALL ( 2305 calls) fft : 0.53s CPU 0.27s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 59.21s CPU 31.24s WALL ( 217896 calls) interpolate : 0.14s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 23.17s CPU 12.20s WALL ( 218280 calls) PWSCF : 1m55.13s CPU 1m 3.60s WALL This run was terminated on: 20:48:47 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=