Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:52 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 24 7 3141 478 79 Max 86 25 8 3144 495 84 Sum 3091 889 265 113131 17477 2891 bravais-lattice index = 14 lattice parameter (alat) = 8.3682 a.u. unit-cell volume = 414.3618 (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)= 8.368191 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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) Cu 11.00 63.54600 Cu( 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: 113131 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 17477 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 140, 36) NL pseudopotentials 0.11 Mb ( 70, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3144) G-vector shells 0.01 Mb ( 688) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 140, 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 27.99532, renormalised to 28.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 5.7 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 = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.30E-05, avg # of iterations = 4.8 total cpu time spent up to now is 18.1 secs total energy = -242.91835115 Ry Harris-Foulkes estimate = -242.93263727 Ry estimated scf accuracy < 0.02484923 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-05, avg # of iterations = 3.2 total cpu time spent up to now is 23.8 secs total energy = -242.92261188 Ry Harris-Foulkes estimate = -242.92987601 Ry estimated scf accuracy < 0.01249681 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 3.0 total cpu time spent up to now is 29.1 secs total energy = -242.92582498 Ry Harris-Foulkes estimate = -242.92634962 Ry estimated scf accuracy < 0.00108059 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 2.9 total cpu time spent up to now is 34.8 secs total energy = -242.92586763 Ry Harris-Foulkes estimate = -242.92650252 Ry estimated scf accuracy < 0.00181201 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 2.0 total cpu time spent up to now is 39.3 secs total energy = -242.92618860 Ry Harris-Foulkes estimate = -242.92621215 Ry estimated scf accuracy < 0.00007746 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 2.4 total cpu time spent up to now is 44.1 secs total energy = -242.92620415 Ry Harris-Foulkes estimate = -242.92620456 Ry estimated scf accuracy < 0.00000154 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-09, avg # of iterations = 3.5 total cpu time spent up to now is 50.1 secs total energy = -242.92620492 Ry Harris-Foulkes estimate = -242.92620491 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 3.0 total cpu time spent up to now is 55.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -1.7808 -1.7808 -0.0250 -0.0250 -0.0250 -0.0250 0.4853 0.4853 0.7797 0.7797 0.7797 0.7797 7.0330 7.0330 7.0330 7.0330 7.1819 7.1819 7.4200 7.4200 7.4200 7.4200 9.4797 9.4797 9.6939 9.6939 10.3758 10.3758 10.3758 10.3758 13.3872 13.3872 13.7439 13.7439 13.7439 13.7439 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 0.1750 ( 2163 PWs) bands (ev): -1.6181 -1.6181 -0.0316 -0.0040 0.0053 0.0053 0.5069 0.5069 0.7736 0.7743 0.7743 0.8089 6.7679 6.7679 6.9625 7.0289 7.1079 7.1079 7.3391 7.3391 7.3692 7.4352 8.1459 8.1459 9.8198 9.8198 10.2411 10.2605 10.9340 10.9340 13.4347 13.4347 13.5844 13.5844 13.8008 13.8064 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 0.9999 0.9999 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 ( 2178 PWs) bands (ev): -1.2573 -1.2573 -0.0209 0.0137 0.1580 0.1580 0.5851 0.5851 0.7995 0.8068 0.8068 0.8441 5.1892 5.1892 6.8229 6.8912 6.9259 6.9259 7.2934 7.2934 7.3827 7.4513 7.6269 7.6269 9.7264 9.7264 10.0623 10.0868 10.8832 10.8832 13.1497 13.1497 13.3324 13.3413 13.7825 13.7825 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 0.0003 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 ( 2189 PWs) bands (ev): -1.0244 -1.0244 -0.0022 0.0132 0.3644 0.3644 0.6353 0.6353 0.8407 0.8607 1.2076 1.2076 3.5224 3.5224 6.7057 6.7309 6.7444 6.7444 7.3131 7.3131 7.4454 7.4711 7.5731 7.5731 9.6894 9.6894 9.9996 10.0113 10.6827 10.6827 12.7000 12.7000 12.8194 12.8242 13.7055 13.7055 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 0.0284 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2163 PWs) bands (ev): -1.6181 -1.6181 -0.0316 -0.0040 0.0053 0.0053 0.5069 0.5069 0.7736 0.7743 0.7743 0.8089 6.7679 6.7679 6.9625 7.0289 7.1079 7.1079 7.3391 7.3391 7.3692 7.4352 8.1459 8.1459 9.8198 9.8198 10.2411 10.2605 10.9340 10.9340 13.4347 13.4347 13.5844 13.5844 13.8008 13.8064 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 0.9999 0.9999 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 ( 2169 PWs) bands (ev): -1.5649 -1.5649 -0.0160 -0.0160 0.0153 0.0153 0.5135 0.5135 0.7654 0.7654 0.8032 0.8032 6.7880 6.7880 6.9807 6.9807 7.0632 7.0632 7.2844 7.2844 7.4155 7.4155 8.3196 8.3196 9.2639 9.2639 9.5788 9.5788 11.5774 11.5774 12.5773 12.5773 14.3145 14.3145 14.4671 14.4671 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 ( 2171 PWs) bands (ev): -1.2817 -1.2658 -0.0079 0.0285 0.0676 0.1619 0.5565 0.5938 0.7580 0.7912 0.8171 0.8547 5.7833 5.8007 6.8036 6.8228 6.9151 6.9364 7.2437 7.2777 7.3855 7.4351 7.7428 7.7612 8.9712 8.9768 9.1830 9.2196 11.2201 11.3513 12.8092 12.9868 13.9030 13.9756 14.5752 14.5871 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 ( 2177 PWs) bands (ev): -1.0425 -0.9962 0.0074 0.0364 0.2192 0.4410 0.6238 0.6647 0.8169 0.8287 1.0663 1.1462 4.1227 4.1501 6.5491 6.5504 6.7461 6.7483 7.2731 7.3101 7.4233 7.4605 7.5784 7.5822 8.7702 8.7839 9.0432 9.0479 11.1515 11.2331 12.7837 12.8461 13.9938 14.0068 14.8287 14.8848 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 ( 2191 PWs) bands (ev): -0.9917 -0.9331 0.0223 0.0246 0.2676 0.5136 0.6188 0.6724 0.8346 0.8486 1.3989 1.5099 3.3974 3.4267 6.3863 6.3967 6.6884 6.7142 7.2901 7.3214 7.4531 7.4623 7.5559 7.5695 8.4838 8.4963 9.3790 9.3959 11.2718 11.3002 12.7135 12.7190 13.4534 13.4623 15.2388 15.3366 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 ( 2179 PWs) bands (ev): -1.1084 -1.0646 0.0068 0.0266 0.1557 0.3804 0.5916 0.6685 0.8051 0.8224 0.9005 1.0098 4.6426 4.6692 6.4455 6.4716 6.7912 6.8466 7.2819 7.3196 7.4158 7.4654 7.6102 7.6199 8.3931 8.3958 9.9236 9.9530 11.6365 11.6658 12.7054 12.8018 13.2041 13.2182 14.7119 14.8392 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 0.8864 0.4735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2183 PWs) bands (ev): -1.3953 -1.3817 -0.0128 0.0126 0.0257 0.1117 0.5289 0.5712 0.7698 0.7772 0.7850 0.8426 6.1584 6.1712 6.7440 6.7863 6.9490 7.0318 7.2554 7.3185 7.3799 7.4424 7.8131 7.8160 8.7743 8.7771 10.2971 10.3322 11.7210 11.7527 12.8396 12.9973 13.2698 13.2777 13.9494 14.1225 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 ( 2178 PWs) bands (ev): -1.2573 -1.2573 -0.0209 0.0137 0.1580 0.1580 0.5851 0.5851 0.7995 0.8068 0.8068 0.8441 5.1892 5.1892 6.8229 6.8912 6.9259 6.9259 7.2934 7.2934 7.3827 7.4513 7.6269 7.6269 9.7264 9.7264 10.0623 10.0868 10.8832 10.8832 13.1497 13.1497 13.3324 13.3413 13.7825 13.7825 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 0.0003 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 ( 2171 PWs) bands (ev): -1.2817 -1.2658 -0.0079 0.0285 0.0676 0.1619 0.5565 0.5938 0.7580 0.7912 0.8171 0.8547 5.7833 5.8007 6.8036 6.8228 6.9151 6.9364 7.2437 7.2777 7.3854 7.4351 7.7428 7.7612 8.9712 8.9768 9.1830 9.2196 11.2201 11.3513 12.8092 12.9868 13.9030 13.9756 14.5752 14.5871 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 ( 2169 PWs) bands (ev): -1.1149 -1.1149 0.0347 0.0347 0.1898 0.1898 0.6193 0.6193 0.7752 0.7752 0.8830 0.8830 5.6097 5.6097 6.8372 6.8372 6.9544 6.9544 7.1524 7.1524 7.3963 7.3963 7.9514 7.9514 8.2298 8.2298 8.4231 8.4231 9.8149 9.8149 12.6712 12.6712 15.5388 15.5388 15.8978 15.8979 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 ( 2183 PWs) bands (ev): -0.9776 -0.9282 0.0383 0.0794 0.2228 0.4648 0.6804 0.6969 0.7569 0.8407 1.1196 1.1893 4.6317 4.6865 6.3145 6.3583 6.7747 6.7812 7.2218 7.2435 7.4026 7.4250 7.5768 7.6261 7.9806 7.9947 8.1164 8.1321 9.8583 9.9393 12.9022 12.9917 15.4515 15.4866 15.9984 16.0140 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 0.9989 0.7109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2175 PWs) bands (ev): -0.9413 -0.8535 0.0428 0.0891 0.2166 0.5698 0.6767 0.6901 0.7969 0.8546 1.6216 1.7435 3.7759 3.8785 5.5677 5.6349 6.6638 6.6917 7.2784 7.2943 7.4270 7.4271 7.5290 7.5683 7.7769 7.7882 8.4119 8.4370 10.4353 10.5044 14.0276 14.2389 15.1934 15.2557 15.4068 15.4792 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 ( 2181 PWs) bands (ev): -0.9818 -0.8943 0.0409 0.0607 0.1763 0.5564 0.6241 0.6965 0.8086 0.8403 1.3259 1.4825 4.1230 4.2162 5.5384 5.6068 6.6919 6.7399 7.3033 7.3265 7.4377 7.4621 7.5808 7.6093 7.7660 7.7713 9.1222 9.1493 11.0424 11.0854 13.8871 13.9908 14.2942 14.3362 15.3371 15.3973 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 ( 2179 PWs) bands (ev): -1.1084 -1.0646 0.0068 0.0266 0.1557 0.3804 0.5916 0.6685 0.8051 0.8224 0.9005 1.0098 4.6426 4.6692 6.4455 6.4716 6.7912 6.8466 7.2819 7.3196 7.4158 7.4654 7.6102 7.6199 8.3931 8.3958 9.9236 9.9530 11.6365 11.6658 12.7054 12.8018 13.2041 13.2182 14.7119 14.8392 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 0.8864 0.4735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2189 PWs) bands (ev): -1.0244 -1.0244 -0.0022 0.0132 0.3644 0.3644 0.6353 0.6353 0.8407 0.8607 1.2076 1.2076 3.5224 3.5224 6.7057 6.7309 6.7444 6.7444 7.3131 7.3131 7.4454 7.4711 7.5731 7.5731 9.6894 9.6894 9.9996 10.0113 10.6827 10.6827 12.7000 12.7000 12.8194 12.8242 13.7055 13.7055 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 0.0284 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2177 PWs) bands (ev): -1.0425 -0.9962 0.0074 0.0364 0.2192 0.4410 0.6238 0.6647 0.8169 0.8287 1.0663 1.1462 4.1227 4.1501 6.5491 6.5504 6.7461 6.7483 7.2731 7.3101 7.4233 7.4605 7.5784 7.5822 8.7702 8.7839 9.0432 9.0479 11.1515 11.2331 12.7837 12.8461 13.9938 14.0068 14.8287 14.8848 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 ( 2183 PWs) bands (ev): -0.9776 -0.9282 0.0383 0.0794 0.2228 0.4648 0.6804 0.6969 0.7569 0.8407 1.1196 1.1893 4.6317 4.6865 6.3145 6.3583 6.7747 6.7812 7.2218 7.2435 7.4026 7.4250 7.5768 7.6261 7.9806 7.9947 8.1164 8.1321 9.8583 9.9393 12.9022 12.9917 15.4515 15.4866 15.9984 16.0140 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 0.9989 0.7109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2184 PWs) bands (ev): -0.8952 -0.8952 0.0720 0.0720 0.4164 0.4164 0.7064 0.7064 0.8366 0.8366 1.3911 1.3911 4.2229 4.2229 6.7409 6.7409 6.8852 6.8852 7.1126 7.1126 7.3865 7.3865 7.5407 7.5407 7.7008 7.7008 7.7685 7.7685 8.7539 8.7539 12.2417 12.2417 17.3732 17.3732 17.8160 17.8160 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 ( 2185 PWs) bands (ev): -0.9060 -0.8455 0.0594 0.0996 0.3022 0.5410 0.6947 0.7524 0.7753 0.8681 1.6619 1.7411 3.8934 3.9773 5.9201 5.9862 6.7202 6.7346 7.2122 7.2126 7.3885 7.3992 7.4661 7.5743 7.6501 7.6631 7.7372 7.7893 9.4783 9.5483 12.7135 12.7796 16.8722 16.9599 17.2200 17.2919 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 ( 2175 PWs) bands (ev): -0.9413 -0.8535 0.0428 0.0891 0.2166 0.5698 0.6767 0.6901 0.7969 0.8546 1.6216 1.7435 3.7759 3.8785 5.5677 5.6349 6.6638 6.6917 7.2784 7.2943 7.4270 7.4271 7.5290 7.5683 7.7769 7.7882 8.4119 8.4370 10.4353 10.5044 14.0276 14.2389 15.1934 15.2557 15.4068 15.4792 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 ( 2191 PWs) bands (ev): -0.9917 -0.9331 0.0223 0.0246 0.2676 0.5136 0.6188 0.6724 0.8346 0.8486 1.3989 1.5099 3.3974 3.4267 6.3863 6.3967 6.6884 6.7142 7.2901 7.3214 7.4531 7.4623 7.5559 7.5695 8.4838 8.4963 9.3790 9.3959 11.2718 11.3002 12.7135 12.7190 13.4534 13.4623 15.2388 15.3366 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 ( 2171 PWs) bands (ev): -1.2817 -1.2658 -0.0079 0.0285 0.0676 0.1619 0.5565 0.5938 0.7580 0.7912 0.8171 0.8547 5.7833 5.8007 6.8036 6.8228 6.9151 6.9364 7.2437 7.2777 7.3855 7.4351 7.7428 7.7612 8.9712 8.9768 9.1830 9.2196 11.2201 11.3513 12.8092 12.9868 13.9030 13.9756 14.5752 14.5871 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 ( 2183 PWs) bands (ev): -1.3953 -1.3817 -0.0128 0.0126 0.0257 0.1117 0.5289 0.5712 0.7698 0.7772 0.7850 0.8426 6.1584 6.1712 6.7440 6.7863 6.9490 7.0318 7.2554 7.3185 7.3799 7.4424 7.8131 7.8160 8.7743 8.7771 10.2971 10.3322 11.7210 11.7527 12.8396 12.9973 13.2698 13.2777 13.9494 14.1225 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 ( 2187 PWs) bands (ev): -1.0754 -1.0248 0.0191 0.0585 0.1284 0.3983 0.6079 0.6782 0.7666 0.8170 0.9344 1.0182 5.0125 5.0602 6.2577 6.3239 6.7653 6.8420 7.2554 7.3005 7.4132 7.4499 7.6509 7.6911 8.0265 8.0373 8.8823 8.9417 11.2454 11.3391 13.0852 13.2180 13.6533 13.7622 15.3000 15.4820 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 ( 2194 PWs) bands (ev): -0.9670 -0.8822 0.0369 0.0672 0.2017 0.5597 0.6419 0.6898 0.8194 0.8315 1.4195 1.5530 3.9052 3.9779 5.8314 5.9169 6.6068 6.6740 7.2820 7.3146 7.4332 7.4563 7.5519 7.5689 7.9199 7.9487 8.3651 8.3989 11.8933 11.9608 12.5414 12.5756 14.5705 14.7812 15.8100 15.9542 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 ( 2177 PWs) bands (ev): -1.0425 -0.9962 0.0074 0.0364 0.2192 0.4410 0.6238 0.6647 0.8169 0.8287 1.0663 1.1462 4.1227 4.1501 6.5491 6.5504 6.7461 6.7483 7.2731 7.3101 7.4233 7.4605 7.5784 7.5822 8.7702 8.7839 9.0432 9.0479 11.1515 11.2331 12.7837 12.8461 13.9938 14.0068 14.8287 14.8848 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 ( 2179 PWs) bands (ev): -1.1084 -1.0646 0.0068 0.0266 0.1557 0.3804 0.5916 0.6685 0.8051 0.8224 0.9005 1.0098 4.6426 4.6692 6.4455 6.4716 6.7912 6.8466 7.2819 7.3196 7.4158 7.4654 7.6102 7.6199 8.3931 8.3958 9.9236 9.9530 11.6365 11.6658 12.7054 12.8018 13.2041 13.2182 14.7119 14.8392 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 0.8864 0.4735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2187 PWs) bands (ev): -1.0754 -1.0248 0.0191 0.0585 0.1284 0.3983 0.6079 0.6782 0.7666 0.8170 0.9344 1.0182 5.0125 5.0602 6.2577 6.3239 6.7653 6.8420 7.2554 7.3005 7.4132 7.4499 7.6509 7.6911 8.0265 8.0373 8.8823 8.9417 11.2454 11.3391 13.0852 13.2180 13.6533 13.7622 15.3000 15.4820 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 ( 2183 PWs) bands (ev): -0.9776 -0.9282 0.0383 0.0794 0.2228 0.4648 0.6804 0.6969 0.7569 0.8407 1.1196 1.1893 4.6317 4.6865 6.3145 6.3583 6.7747 6.7812 7.2218 7.2435 7.4026 7.4250 7.5768 7.6261 7.9806 7.9947 8.1164 8.1321 9.8583 9.9393 12.9022 12.9917 15.4515 15.4866 15.9984 16.0140 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 0.9989 0.7109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2194 PWs) bands (ev): -0.9273 -0.8482 0.0540 0.0998 0.2340 0.5587 0.6899 0.7296 0.7739 0.8553 1.5513 1.6565 4.1004 4.1942 5.7988 5.9139 6.4214 6.5616 7.2428 7.2804 7.4032 7.4184 7.5091 7.5803 7.5983 7.6775 7.7518 7.7588 10.5331 10.5974 13.1653 13.2639 14.8774 14.9079 17.1666 17.3964 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 ( 2197 PWs) bands (ev): -0.9283 -0.8268 0.0559 0.1057 0.1923 0.6032 0.6798 0.6928 0.8091 0.8443 1.7887 1.9074 3.8871 4.0323 5.2758 5.3909 6.3879 6.4947 7.2731 7.3058 7.3939 7.4123 7.5171 7.5919 7.6368 7.6487 7.7915 7.8384 11.6010 11.6560 13.5938 13.6874 14.5387 14.6898 15.8181 15.8401 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 ( 2194 PWs) bands (ev): -0.9670 -0.8822 0.0369 0.0672 0.2017 0.5597 0.6419 0.6898 0.8194 0.8315 1.4195 1.5530 3.9052 3.9779 5.8314 5.9169 6.6068 6.6740 7.2820 7.3146 7.4332 7.4563 7.5519 7.5689 7.9199 7.9487 8.3651 8.3989 11.8933 11.9608 12.5414 12.5756 14.5705 14.7812 15.8100 15.9542 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 ( 2191 PWs) bands (ev): -0.9917 -0.9331 0.0223 0.0246 0.2676 0.5136 0.6188 0.6724 0.8346 0.8486 1.3989 1.5099 3.3974 3.4267 6.3863 6.3967 6.6884 6.7142 7.2901 7.3214 7.4531 7.4623 7.5559 7.5695 8.4838 8.4963 9.3790 9.3959 11.2718 11.3002 12.7135 12.7190 13.4534 13.4623 15.2388 15.3366 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 ( 2194 PWs) bands (ev): -0.9670 -0.8822 0.0369 0.0672 0.2017 0.5597 0.6419 0.6898 0.8194 0.8315 1.4195 1.5530 3.9052 3.9779 5.8314 5.9169 6.6068 6.6740 7.2820 7.3146 7.4332 7.4563 7.5519 7.5689 7.9199 7.9487 8.3651 8.3989 11.8933 11.9608 12.5414 12.5756 14.5705 14.7812 15.8100 15.9542 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 ( 2194 PWs) bands (ev): -0.9273 -0.8482 0.0540 0.0998 0.2340 0.5587 0.6899 0.7296 0.7739 0.8553 1.5513 1.6565 4.1004 4.1942 5.7988 5.9139 6.4214 6.5616 7.2428 7.2804 7.4032 7.4184 7.5091 7.5803 7.5983 7.6775 7.7518 7.7588 10.5331 10.5974 13.1653 13.2639 14.8774 14.9079 17.1666 17.3964 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 ( 2185 PWs) bands (ev): -0.9060 -0.8455 0.0594 0.0996 0.3022 0.5410 0.6947 0.7524 0.7753 0.8681 1.6619 1.7411 3.8934 3.9773 5.9201 5.9862 6.7202 6.7346 7.2122 7.2126 7.3885 7.3992 7.4661 7.5743 7.6501 7.6631 7.7372 7.7893 9.4783 9.5483 12.7135 12.7796 16.8722 16.9599 17.2200 17.2919 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 ( 2175 PWs) bands (ev): -0.9413 -0.8535 0.0428 0.0891 0.2166 0.5698 0.6767 0.6901 0.7969 0.8546 1.6216 1.7435 3.7759 3.8785 5.5677 5.6349 6.6638 6.6917 7.2784 7.2943 7.4270 7.4271 7.5290 7.5683 7.7769 7.7882 8.4119 8.4370 10.4353 10.5044 14.0276 14.2389 15.1934 15.2557 15.4068 15.4792 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 ( 2194 PWs) bands (ev): -0.9670 -0.8822 0.0369 0.0672 0.2017 0.5597 0.6419 0.6898 0.8194 0.8315 1.4195 1.5530 3.9052 3.9779 5.8314 5.9169 6.6068 6.6740 7.2820 7.3146 7.4332 7.4563 7.5519 7.5689 7.9199 7.9487 8.3651 8.3989 11.8933 11.9608 12.5414 12.5756 14.5705 14.7812 15.8100 15.9542 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 ( 2181 PWs) bands (ev): -0.9818 -0.8943 0.0409 0.0607 0.1763 0.5564 0.6241 0.6965 0.8086 0.8403 1.3259 1.4825 4.1230 4.2162 5.5384 5.6067 6.6919 6.7399 7.3033 7.3265 7.4377 7.4621 7.5808 7.6093 7.7660 7.7713 9.1222 9.1493 11.0424 11.0854 13.8871 13.9908 14.2942 14.3362 15.3371 15.3973 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 ( 2197 PWs) bands (ev): -0.9283 -0.8268 0.0559 0.1057 0.1923 0.6032 0.6798 0.6928 0.8091 0.8443 1.7887 1.9074 3.8871 4.0323 5.2758 5.3909 6.3879 6.4947 7.2731 7.3058 7.3939 7.4123 7.5171 7.5919 7.6368 7.6487 7.7915 7.8384 11.6010 11.6560 13.5938 13.6874 14.5387 14.6898 15.8181 15.8401 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 9.9516 ev ! total energy = -242.92620494 Ry Harris-Foulkes estimate = -242.92620494 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.56010749 Ry hartree contribution = 73.06444106 Ry xc contribution = -79.92921016 Ry ewald contribution = -148.50120783 Ry smearing contrib. (-TS) = -0.00012051 Ry convergence has been achieved in 8 iterations Writing output data file CdCuSb.save init_run : 4.40s CPU 2.32s WALL ( 1 calls) electrons : 95.21s CPU 49.60s WALL ( 1 calls) Called by init_run: wfcinit : 3.03s CPU 1.57s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 74.68s CPU 38.91s WALL ( 9 calls) sum_band : 17.34s CPU 9.02s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.13s CPU 0.07s WALL ( 9 calls) newd : 3.14s CPU 1.62s WALL ( 9 calls) mix_rho : 0.11s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.10s WALL ( 836 calls) cegterg : 72.99s CPU 38.02s WALL ( 396 calls) Called by sum_band: sum_band:bec : 4.06s CPU 2.05s WALL ( 396 calls) addusdens : 2.32s CPU 1.23s WALL ( 9 calls) Called by *egterg: h_psi : 52.04s CPU 27.31s WALL ( 1677 calls) s_psi : 2.00s CPU 1.04s WALL ( 1677 calls) g_psi : 0.04s CPU 0.02s WALL ( 1237 calls) cdiaghg : 17.90s CPU 9.21s WALL ( 1589 calls) cegterg:over : 1.46s CPU 0.66s WALL ( 1237 calls) cegterg:upda : 0.96s CPU 0.46s WALL ( 1237 calls) cegterg:last : 0.36s CPU 0.18s WALL ( 404 calls) cdiaghg:chol : 0.89s CPU 0.50s WALL ( 1589 calls) cdiaghg:inve : 0.42s CPU 0.20s WALL ( 1589 calls) cdiaghg:para : 0.97s CPU 0.52s WALL ( 3178 calls) Called by h_psi: h_psi:vloc : 47.56s CPU 24.96s WALL ( 1677 calls) h_psi:vnl : 4.43s CPU 2.32s WALL ( 1677 calls) add_vuspsi : 2.84s CPU 1.45s WALL ( 1677 calls) General routines calbec : 2.09s CPU 1.12s WALL ( 2073 calls) fft : 0.57s CPU 0.29s WALL ( 273 calls) ffts : 0.06s CPU 0.03s WALL ( 72 calls) fftw : 53.51s CPU 28.16s WALL ( 194576 calls) interpolate : 0.14s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 22.68s CPU 11.87s WALL ( 194921 calls) PWSCF : 1m43.72s CPU 0m57.86s WALL This run was terminated on: 15:41:50 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=