Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:49 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 86 24 7 3156 478 79 Max 87 25 8 3159 498 84 Sum 3103 889 265 113683 17477 2891 bravais-lattice index = 14 lattice parameter (alat) = 8.3849 a.u. unit-cell volume = 416.8480 (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)= 8.384894 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: 113683 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 ( 142, 36) NL pseudopotentials 0.11 Mb ( 71, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3159) G-vector shells 0.01 Mb ( 693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 142, 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 6.0 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 = 7.13E-05, avg # of iterations = 4.4 total cpu time spent up to now is 18.3 secs total energy = -242.94184674 Ry Harris-Foulkes estimate = -242.95188270 Ry estimated scf accuracy < 0.02169324 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-05, avg # of iterations = 3.2 total cpu time spent up to now is 24.3 secs total energy = -242.94010362 Ry Harris-Foulkes estimate = -242.95297086 Ry estimated scf accuracy < 0.02514592 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-05, avg # of iterations = 2.1 total cpu time spent up to now is 28.9 secs total energy = -242.94466219 Ry Harris-Foulkes estimate = -242.94965387 Ry estimated scf accuracy < 0.01399068 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-05, avg # of iterations = 2.0 total cpu time spent up to now is 33.5 secs total energy = -242.94749442 Ry Harris-Foulkes estimate = -242.94796581 Ry estimated scf accuracy < 0.00126097 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-06, avg # of iterations = 3.1 total cpu time spent up to now is 38.7 secs total energy = -242.94773131 Ry Harris-Foulkes estimate = -242.94773838 Ry estimated scf accuracy < 0.00001997 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 44.0 secs total energy = -242.94773895 Ry Harris-Foulkes estimate = -242.94773873 Ry estimated scf accuracy < 0.00000059 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 3.2 total cpu time spent up to now is 49.5 secs total energy = -242.94773916 Ry Harris-Foulkes estimate = -242.94773912 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 55.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2133 PWs) bands (ev): -1.9812 -1.9812 0.0496 0.0496 0.0496 0.0496 0.5836 0.5836 0.8002 0.8002 0.8002 0.8002 6.6007 6.6007 6.6007 6.6007 6.6507 6.6507 7.2041 7.2041 7.2041 7.2041 10.3652 10.3652 10.6970 10.6970 10.9753 10.9753 10.9753 10.9753 11.9608 11.9608 12.2615 12.2615 12.2615 12.2615 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 0.0004 0.0004 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 ( 2181 PWs) bands (ev): -1.8314 -1.8314 0.0414 0.0702 0.0880 0.0880 0.6112 0.6112 0.7962 0.8004 0.8004 0.8320 6.3290 6.3290 6.5690 6.5918 6.6267 6.6267 7.1355 7.1355 7.1562 7.1977 8.7921 8.7921 10.1425 10.1425 10.4820 10.4888 10.9291 10.9291 12.6331 12.6331 12.8870 12.8895 13.0790 13.0790 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 0.9998 0.9998 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 ( 2196 PWs) bands (ev): -1.4838 -1.4838 0.0498 0.0853 0.2304 0.2304 0.6724 0.6724 0.8286 0.8732 0.8742 0.8742 5.1376 5.1376 6.4869 6.5137 6.5629 6.5629 7.0215 7.0215 7.1234 7.1764 7.5727 7.5727 9.6621 9.6621 9.9392 9.9510 10.4530 10.4530 13.1620 13.1620 13.3542 13.3572 14.9827 14.9828 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 0.0000 0.5249 ( 2195 PWs) bands (ev): -1.2183 -1.2183 0.0666 0.0821 0.4013 0.4013 0.6835 0.6835 0.8756 0.8953 1.2576 1.2576 3.6626 3.6626 6.3989 6.4088 6.4552 6.4552 6.9664 6.9664 7.1493 7.1719 7.2627 7.2627 9.4271 9.4271 9.6757 9.6821 10.2192 10.2192 13.1179 13.1179 13.2346 13.2351 14.9362 14.9362 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 0.9439 0.9439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2181 PWs) bands (ev): -1.8314 -1.8314 0.0414 0.0702 0.0880 0.0880 0.6112 0.6112 0.7962 0.8004 0.8004 0.8320 6.3290 6.3290 6.5690 6.5918 6.6267 6.6267 7.1355 7.1355 7.1562 7.1977 8.7921 8.7921 10.1425 10.1425 10.4820 10.4888 10.9291 10.9291 12.6331 12.6331 12.8870 12.8895 13.0790 13.0790 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 0.9998 0.9998 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 ( 2185 PWs) bands (ev): -1.7823 -1.7823 0.0591 0.0591 0.0989 0.0989 0.6195 0.6195 0.7886 0.7886 0.8311 0.8311 6.3621 6.3621 6.5347 6.5347 6.5819 6.5819 7.0700 7.0700 7.2083 7.2083 9.0926 9.0926 9.5266 9.5266 9.6642 9.6642 11.0667 11.0667 12.4305 12.4305 13.5499 13.5499 13.6357 13.6357 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 ( 2195 PWs) bands (ev): -1.5087 -1.4965 0.0586 0.1041 0.1467 0.2402 0.6713 0.6756 0.7836 0.8185 0.8906 0.8941 5.6075 5.6124 6.4400 6.4709 6.4960 6.5214 6.9740 6.9887 7.1740 7.1978 7.8932 7.9021 8.9350 8.9373 9.0636 9.0712 11.3492 11.3623 12.6719 12.7024 13.8195 13.8403 14.3053 14.3171 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 ( 2204 PWs) bands (ev): -1.2356 -1.1987 0.0713 0.1087 0.2681 0.4570 0.6936 0.7064 0.8537 0.8606 1.1262 1.2321 4.1939 4.2197 6.2129 6.2389 6.4102 6.4280 6.9472 6.9962 7.1570 7.1671 7.2993 7.3379 8.5170 8.5358 8.8979 8.9040 11.2937 11.3053 12.9790 13.0143 14.1984 14.2042 14.8059 14.8457 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 ( 2195 PWs) bands (ev): -1.1629 -1.1133 0.0881 0.0940 0.3123 0.5201 0.6954 0.6985 0.8740 0.8855 1.3854 1.5215 3.5721 3.6026 6.0311 6.0575 6.4112 6.4435 6.9310 6.9773 7.1643 7.1708 7.2114 7.2811 8.2733 8.2945 9.1203 9.1354 11.2160 11.2335 12.9619 12.9935 13.9345 13.9353 16.4636 16.5277 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 ( 2201 PWs) bands (ev): -1.3172 -1.2823 0.0745 0.0975 0.2241 0.4045 0.6965 0.6975 0.8423 0.8667 0.9558 1.1029 4.6871 4.7144 6.0777 6.0999 6.5141 6.5660 6.9580 6.9689 7.1565 7.1630 7.4349 7.4803 8.2111 8.2245 9.6392 9.6536 11.4072 11.4319 13.0795 13.1131 13.7585 13.7626 15.0032 15.0379 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 ( 2187 PWs) bands (ev): -1.6205 -1.6096 0.0546 0.0882 0.1180 0.1914 0.6497 0.6592 0.7950 0.8127 0.8217 0.8811 5.9104 5.9130 6.3693 6.3890 6.5990 6.6438 7.0114 7.0494 7.1501 7.1886 8.2595 8.2689 8.4872 8.5070 10.2666 10.2738 11.6821 11.7040 12.6165 12.6206 13.0882 13.0887 14.0849 14.1051 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 0.3414 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2196 PWs) bands (ev): -1.4838 -1.4838 0.0498 0.0853 0.2304 0.2304 0.6724 0.6724 0.8286 0.8732 0.8742 0.8742 5.1376 5.1376 6.4869 6.5137 6.5629 6.5629 7.0215 7.0215 7.1234 7.1764 7.5727 7.5727 9.6621 9.6621 9.9392 9.9510 10.4530 10.4530 13.1620 13.1620 13.3542 13.3572 14.9823 14.9829 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 0.0583 ( 2195 PWs) bands (ev): -1.5087 -1.4965 0.0586 0.1041 0.1467 0.2402 0.6713 0.6756 0.7836 0.8185 0.8906 0.8941 5.6075 5.6124 6.4400 6.4709 6.4960 6.5214 6.9740 6.9887 7.1740 7.1978 7.8932 7.9021 8.9350 8.9373 9.0636 9.0712 11.3492 11.3623 12.6719 12.7024 13.8195 13.8403 14.3053 14.3171 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 ( 2193 PWs) bands (ev): -1.3368 -1.3368 0.0866 0.0866 0.2624 0.2624 0.6893 0.6893 0.8157 0.8157 0.9692 0.9692 5.3565 5.3565 6.4046 6.4046 6.4997 6.4997 6.8945 6.8945 7.2188 7.2188 8.0639 8.0639 8.2764 8.2764 8.3531 8.3531 10.1827 10.1827 12.1286 12.1286 15.4834 15.4834 15.7656 15.7656 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 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2185 PWs) bands (ev): -1.1507 -1.1119 0.0798 0.1322 0.2694 0.4706 0.6917 0.7505 0.8087 0.8688 1.2171 1.3101 4.4971 4.5353 6.0315 6.0699 6.4024 6.4318 6.9156 6.9726 7.1870 7.1882 7.4073 7.4319 7.8185 7.8779 8.0468 8.0728 10.5844 10.6093 12.3244 12.3627 15.2578 15.2580 16.1210 16.1367 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 0.3299-0.6415 ( 2208 PWs) bands (ev): -1.0803 -1.0054 0.0899 0.1651 0.2418 0.5555 0.6937 0.7550 0.8470 0.8893 1.5968 1.7529 3.8821 3.9780 5.2551 5.3199 6.3901 6.4391 6.9028 6.9790 7.1380 7.1742 7.2361 7.2911 7.6100 7.6719 8.2682 8.3046 10.8646 10.8961 14.2010 14.2294 14.8358 14.8458 15.8503 15.8616 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 ( 2197 PWs) bands (ev): -1.1452 -1.0716 0.1022 0.1347 0.2212 0.5369 0.7013 0.7269 0.8623 0.8815 1.3175 1.5208 4.3353 4.4694 5.0603 5.1760 6.4516 6.5170 6.9219 6.9436 7.1441 7.1583 7.3685 7.4852 7.5566 7.5673 8.8752 8.9022 11.2174 11.2563 14.2845 14.3229 15.1771 15.2404 15.4401 15.4423 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 ( 2201 PWs) bands (ev): -1.3172 -1.2823 0.0745 0.0975 0.2241 0.4045 0.6965 0.6975 0.8423 0.8667 0.9558 1.1029 4.6871 4.7144 6.0777 6.0999 6.5141 6.5660 6.9580 6.9689 7.1565 7.1630 7.4349 7.4803 8.2111 8.2245 9.6392 9.6536 11.4072 11.4319 13.0795 13.1131 13.7585 13.7626 15.0032 15.0379 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 ( 2195 PWs) bands (ev): -1.2183 -1.2183 0.0666 0.0821 0.4013 0.4013 0.6835 0.6835 0.8756 0.8953 1.2576 1.2576 3.6626 3.6626 6.3989 6.4088 6.4552 6.4552 6.9664 6.9664 7.1493 7.1719 7.2627 7.2627 9.4271 9.4271 9.6757 9.6821 10.2192 10.2192 13.1179 13.1179 13.2346 13.2351 14.9362 14.9362 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 0.9438 0.9438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2204 PWs) bands (ev): -1.2356 -1.1987 0.0713 0.1087 0.2681 0.4570 0.6936 0.7064 0.8537 0.8606 1.1262 1.2321 4.1939 4.2197 6.2129 6.2389 6.4102 6.4280 6.9472 6.9962 7.1570 7.1671 7.2993 7.3379 8.5170 8.5358 8.8979 8.9040 11.2937 11.3053 12.9790 13.0143 14.1984 14.2042 14.8059 14.8457 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 ( 2185 PWs) bands (ev): -1.1507 -1.1119 0.0798 0.1322 0.2694 0.4706 0.6917 0.7505 0.8087 0.8688 1.2171 1.3101 4.4971 4.5353 6.0315 6.0699 6.4024 6.4318 6.9156 6.9726 7.1870 7.1882 7.4073 7.4319 7.8185 7.8779 8.0468 8.0728 10.5844 10.6093 12.3244 12.3627 15.2578 15.2580 16.1210 16.1367 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 ( 2192 PWs) bands (ev): -1.0348 -1.0348 0.0931 0.0931 0.4396 0.4396 0.7057 0.7057 0.8750 0.8750 1.5319 1.5319 3.9513 3.9513 6.3178 6.3178 6.4890 6.4890 6.9387 6.9387 7.2330 7.2330 7.4302 7.4302 7.5634 7.5634 7.6310 7.6310 9.8314 9.8314 11.3740 11.3740 17.6909 17.6910 18.1191 18.1191 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 ( 2207 PWs) bands (ev): -1.0254 -0.9738 0.0822 0.1337 0.3373 0.5387 0.6885 0.7583 0.8487 0.8983 1.7369 1.8305 3.6996 3.7572 5.7715 5.8136 6.3864 6.4375 6.9083 6.9735 7.1531 7.1737 7.2596 7.2669 7.4345 7.5699 7.6756 7.7439 10.3332 10.3579 11.9862 12.0215 17.1356 17.1491 17.9565 17.9664 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 0.0039 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2208 PWs) bands (ev): -1.0803 -1.0054 0.0898 0.1651 0.2418 0.5555 0.6937 0.7550 0.8470 0.8893 1.5968 1.7529 3.8821 3.9780 5.2551 5.3199 6.3901 6.4391 6.9028 6.9790 7.1380 7.1742 7.2361 7.2911 7.6100 7.6719 8.2682 8.3046 10.8646 10.8961 14.2010 14.2294 14.8358 14.8458 15.8503 15.8616 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 ( 2195 PWs) bands (ev): -1.1629 -1.1133 0.0881 0.0940 0.3123 0.5201 0.6954 0.6985 0.8740 0.8855 1.3854 1.5215 3.5721 3.6026 6.0311 6.0575 6.4112 6.4435 6.9310 6.9773 7.1643 7.1708 7.2114 7.2811 8.2733 8.2945 9.1203 9.1354 11.2160 11.2335 12.9619 12.9935 13.9345 13.9353 16.4636 16.5276 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 ( 2195 PWs) bands (ev): -1.5087 -1.4965 0.0586 0.1041 0.1467 0.2402 0.6713 0.6756 0.7836 0.8185 0.8906 0.8941 5.6075 5.6124 6.4400 6.4709 6.4960 6.5214 6.9740 6.9887 7.1740 7.1978 7.8932 7.9021 8.9350 8.9373 9.0636 9.0712 11.3492 11.3623 12.6719 12.7024 13.8195 13.8403 14.3053 14.3171 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 ( 2187 PWs) bands (ev): -1.6205 -1.6096 0.0546 0.0882 0.1180 0.1914 0.6497 0.6592 0.7950 0.8127 0.8217 0.8811 5.9104 5.9130 6.3693 6.3890 6.5990 6.6438 7.0114 7.0494 7.1501 7.1886 8.2595 8.2689 8.4872 8.5070 10.2666 10.2738 11.6821 11.7040 12.6165 12.6206 13.0882 13.0887 14.0849 14.1051 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 0.3414 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2189 PWs) bands (ev): -1.2789 -1.2398 0.0823 0.1238 0.1944 0.4165 0.6948 0.7350 0.7953 0.8498 1.0026 1.1247 4.9767 5.0248 5.8991 5.9549 6.4852 6.5321 6.9276 6.9637 7.1613 7.1828 7.6306 7.7246 7.7566 7.7994 8.7346 8.7575 11.8587 11.8699 12.7492 12.8124 13.4989 13.5226 15.4719 15.5502 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 ( 2198 PWs) bands (ev): -1.1226 -1.0522 0.1066 0.1276 0.2403 0.5439 0.6917 0.7466 0.8560 0.8725 1.4163 1.5838 4.0268 4.1028 5.4733 5.5403 6.3852 6.4172 6.9199 6.9716 7.1433 7.1739 7.2515 7.3422 7.7440 7.7812 8.2698 8.3028 12.1820 12.2113 12.7742 12.8127 14.5525 14.5943 15.8393 15.9030 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 ( 2204 PWs) bands (ev): -1.2356 -1.1987 0.0713 0.1087 0.2681 0.4570 0.6936 0.7064 0.8537 0.8606 1.1262 1.2321 4.1939 4.2197 6.2129 6.2389 6.4102 6.4280 6.9472 6.9962 7.1570 7.1671 7.2993 7.3379 8.5170 8.5358 8.8979 8.9040 11.2937 11.3053 12.9790 13.0143 14.1984 14.2042 14.8059 14.8457 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 ( 2201 PWs) bands (ev): -1.3172 -1.2823 0.0745 0.0975 0.2241 0.4045 0.6965 0.6975 0.8423 0.8667 0.9558 1.1029 4.6871 4.7144 6.0777 6.0999 6.5141 6.5660 6.9580 6.9689 7.1565 7.1630 7.4349 7.4803 8.2111 8.2245 9.6392 9.6536 11.4072 11.4319 13.0795 13.1131 13.7585 13.7626 15.0032 15.0379 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 ( 2189 PWs) bands (ev): -1.2789 -1.2398 0.0823 0.1238 0.1944 0.4165 0.6948 0.7350 0.7953 0.8498 1.0026 1.1247 4.9767 5.0248 5.8991 5.9549 6.4852 6.5321 6.9276 6.9637 7.1613 7.1828 7.6306 7.7246 7.7566 7.7994 8.7346 8.7575 11.8587 11.8699 12.7492 12.8124 13.4989 13.5226 15.4719 15.5502 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 ( 2185 PWs) bands (ev): -1.1507 -1.1119 0.0798 0.1322 0.2694 0.4706 0.6917 0.7505 0.8087 0.8688 1.2171 1.3101 4.4971 4.5353 6.0315 6.0699 6.4024 6.4318 6.9156 6.9726 7.1870 7.1882 7.4073 7.4319 7.8185 7.8779 8.0468 8.0728 10.5844 10.6093 12.3244 12.3627 15.2578 15.2580 16.1210 16.1367 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 0.4124-0.7582 ( 2210 PWs) bands (ev): -1.0587 -0.9933 0.0972 0.1450 0.2692 0.5467 0.6882 0.7909 0.8174 0.8880 1.5939 1.7185 3.9894 4.0678 5.5943 5.6893 6.2614 6.2950 6.9282 6.9478 7.1209 7.1727 7.2552 7.3658 7.4289 7.4946 7.6868 7.7653 11.3609 11.3720 12.4231 12.4628 14.9966 15.0394 17.2508 17.2807 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 ( 2213 PWs) bands (ev): -1.0523 -0.9669 0.1198 0.1769 0.1998 0.5766 0.6815 0.7867 0.8521 0.8776 1.7429 1.8931 3.9600 4.1129 4.9935 5.1214 6.2414 6.2663 6.8922 6.9484 7.1266 7.1562 7.2195 7.3356 7.3858 7.5058 7.7540 7.8309 12.0426 12.0783 14.1801 14.2001 14.3545 14.3910 14.9162 14.9632 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 ( 2198 PWs) bands (ev): -1.1226 -1.0522 0.1066 0.1276 0.2403 0.5439 0.6917 0.7466 0.8560 0.8725 1.4163 1.5838 4.0268 4.1028 5.4733 5.5403 6.3852 6.4172 6.9199 6.9716 7.1433 7.1739 7.2515 7.3422 7.7440 7.7812 8.2698 8.3028 12.1820 12.2113 12.7742 12.8127 14.5525 14.5943 15.8393 15.9030 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 ( 2195 PWs) bands (ev): -1.1629 -1.1133 0.0881 0.0940 0.3123 0.5201 0.6954 0.6985 0.8740 0.8855 1.3854 1.5215 3.5721 3.6026 6.0311 6.0575 6.4112 6.4435 6.9310 6.9773 7.1643 7.1708 7.2114 7.2811 8.2733 8.2945 9.1203 9.1354 11.2160 11.2335 12.9619 12.9935 13.9345 13.9353 16.4636 16.5276 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 ( 2198 PWs) bands (ev): -1.1226 -1.0522 0.1066 0.1276 0.2403 0.5439 0.6917 0.7466 0.8560 0.8725 1.4163 1.5838 4.0268 4.1028 5.4733 5.5403 6.3852 6.4172 6.9199 6.9716 7.1433 7.1739 7.2515 7.3422 7.7440 7.7812 8.2698 8.3028 12.1820 12.2113 12.7742 12.8127 14.5525 14.5943 15.8392 15.9029 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 ( 2210 PWs) bands (ev): -1.0587 -0.9933 0.0972 0.1450 0.2692 0.5467 0.6882 0.7909 0.8174 0.8880 1.5939 1.7185 3.9894 4.0678 5.5943 5.6893 6.2614 6.2950 6.9282 6.9478 7.1209 7.1727 7.2552 7.3658 7.4289 7.4946 7.6868 7.7653 11.3609 11.3720 12.4231 12.4628 14.9966 15.0394 17.2509 17.2809 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 ( 2207 PWs) bands (ev): -1.0254 -0.9738 0.0822 0.1337 0.3373 0.5387 0.6885 0.7583 0.8487 0.8983 1.7369 1.8305 3.6996 3.7572 5.7715 5.8136 6.3864 6.4375 6.9083 6.9735 7.1531 7.1737 7.2596 7.2669 7.4345 7.5699 7.6756 7.7439 10.3332 10.3579 11.9862 12.0215 17.1356 17.1491 17.9563 17.9660 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 0.0039 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2208 PWs) bands (ev): -1.0803 -1.0054 0.0898 0.1651 0.2418 0.5555 0.6937 0.7550 0.8470 0.8893 1.5968 1.7529 3.8821 3.9780 5.2551 5.3199 6.3901 6.4391 6.9028 6.9790 7.1380 7.1742 7.2361 7.2911 7.6100 7.6719 8.2682 8.3046 10.8646 10.8961 14.2010 14.2294 14.8358 14.8458 15.8503 15.8616 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 ( 2198 PWs) bands (ev): -1.1226 -1.0522 0.1066 0.1276 0.2403 0.5439 0.6917 0.7466 0.8560 0.8725 1.4163 1.5838 4.0268 4.1028 5.4733 5.5403 6.3852 6.4172 6.9199 6.9716 7.1433 7.1739 7.2515 7.3422 7.7440 7.7812 8.2698 8.3028 12.1820 12.2113 12.7742 12.8127 14.5525 14.5943 15.8393 15.9029 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 ( 2197 PWs) bands (ev): -1.1452 -1.0716 0.1022 0.1347 0.2212 0.5369 0.7013 0.7269 0.8623 0.8815 1.3175 1.5208 4.3353 4.4694 5.0603 5.1760 6.4516 6.5170 6.9219 6.9436 7.1441 7.1583 7.3685 7.4852 7.5566 7.5673 8.8752 8.9022 11.2174 11.2563 14.2845 14.3229 15.1771 15.2404 15.4401 15.4425 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 ( 2213 PWs) bands (ev): -1.0523 -0.9669 0.1198 0.1769 0.1998 0.5766 0.6815 0.7867 0.8521 0.8776 1.7429 1.8931 3.9600 4.1129 4.9935 5.1214 6.2414 6.2663 6.8922 6.9484 7.1266 7.1562 7.2195 7.3356 7.3858 7.5058 7.7540 7.8309 12.0426 12.0783 14.1801 14.2001 14.3545 14.3910 14.9162 14.9632 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 10.2576 ev ! total energy = -242.94773917 Ry Harris-Foulkes estimate = -242.94773917 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.45550300 Ry hartree contribution = 69.42477228 Ry xc contribution = -79.97395348 Ry ewald contribution = -151.94300132 Ry smearing contrib. (-TS) = -0.00005365 Ry convergence has been achieved in 8 iterations Writing output data file CdCuSb.save init_run : 4.32s CPU 2.32s WALL ( 1 calls) electrons : 93.85s CPU 49.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.02s CPU 1.57s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 73.66s CPU 38.55s WALL ( 9 calls) sum_band : 16.89s CPU 8.83s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.14s CPU 0.08s WALL ( 9 calls) newd : 3.18s CPU 1.66s WALL ( 9 calls) mix_rho : 0.13s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.10s WALL ( 836 calls) cegterg : 71.86s CPU 37.64s WALL ( 396 calls) Called by sum_band: sum_band:bec : 4.07s CPU 2.05s WALL ( 396 calls) addusdens : 2.29s CPU 1.23s WALL ( 9 calls) Called by *egterg: h_psi : 51.13s CPU 27.05s WALL ( 1641 calls) s_psi : 2.02s CPU 1.06s WALL ( 1641 calls) g_psi : 0.05s CPU 0.02s WALL ( 1201 calls) cdiaghg : 17.78s CPU 9.08s WALL ( 1553 calls) cegterg:over : 1.40s CPU 0.68s WALL ( 1201 calls) cegterg:upda : 0.82s CPU 0.47s WALL ( 1201 calls) cegterg:last : 0.41s CPU 0.21s WALL ( 423 calls) cdiaghg:chol : 0.94s CPU 0.49s WALL ( 1553 calls) cdiaghg:inve : 0.40s CPU 0.20s WALL ( 1553 calls) cdiaghg:para : 1.00s CPU 0.51s WALL ( 3106 calls) Called by h_psi: h_psi:vloc : 46.61s CPU 24.69s WALL ( 1641 calls) h_psi:vnl : 4.46s CPU 2.34s WALL ( 1641 calls) add_vuspsi : 2.89s CPU 1.48s WALL ( 1641 calls) General routines calbec : 2.06s CPU 1.12s WALL ( 2037 calls) fft : 0.48s CPU 0.24s WALL ( 273 calls) ffts : 0.04s CPU 0.03s WALL ( 72 calls) fftw : 52.22s CPU 27.67s WALL ( 196632 calls) interpolate : 0.11s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 27.66s CPU 14.51s WALL ( 196977 calls) PWSCF : 1m42.41s CPU 0m57.24s WALL This run was terminated on: 15:41:46 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=