Program PWSCF v.5.1.1 starts on 28Aug2015 at 1:27: 6 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), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 16 5 2610 292 49 Max 69 17 6 2614 310 53 Sum 3295 769 241 125373 14361 2421 bravais-lattice index = 14 lattice parameter (alat) = 8.6615 a.u. unit-cell volume = 459.4768 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.661495 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: /home/autes/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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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: 125373 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 14361 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 84, 26) NL pseudopotentials 0.04 Mb ( 42, 68) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2614) G-vector shells 0.01 Mb ( 704) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 84, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 17.99592, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 39.8 secs per-process dynamical memory: 37.4 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 3.7 total cpu time spent up to now is 49.6 secs total energy = -128.93362909 Ry Harris-Foulkes estimate = -128.94314179 Ry estimated scf accuracy < 0.02869089 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 1.3 total cpu time spent up to now is 52.8 secs total energy = -128.93339644 Ry Harris-Foulkes estimate = -128.93559861 Ry estimated scf accuracy < 0.00750796 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-05, avg # of iterations = 2.5 total cpu time spent up to now is 56.6 secs total energy = -128.93511019 Ry Harris-Foulkes estimate = -128.93555809 Ry estimated scf accuracy < 0.00126239 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 3.3 total cpu time spent up to now is 61.1 secs total energy = -128.93546868 Ry Harris-Foulkes estimate = -128.93575587 Ry estimated scf accuracy < 0.00077816 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-06, avg # of iterations = 3.0 total cpu time spent up to now is 64.7 secs total energy = -128.93564369 Ry Harris-Foulkes estimate = -128.93566615 Ry estimated scf accuracy < 0.00007484 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 67.9 secs total energy = -128.93564944 Ry Harris-Foulkes estimate = -128.93565582 Ry estimated scf accuracy < 0.00002018 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 72.4 secs total energy = -128.93565055 Ry Harris-Foulkes estimate = -128.93565303 Ry estimated scf accuracy < 0.00000426 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 78.0 secs total energy = -128.93565193 Ry Harris-Foulkes estimate = -128.93565218 Ry estimated scf accuracy < 0.00000049 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.71E-09, avg # of iterations = 3.4 total cpu time spent up to now is 82.1 secs total energy = -128.93565213 Ry Harris-Foulkes estimate = -128.93565214 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 2.0 total cpu time spent up to now is 85.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1837 PWs) bands (ev): -5.5615 -5.5615 -3.2987 -3.2987 -3.2987 -3.2987 -2.6120 -2.6120 -2.6120 -2.6120 -2.5952 -2.5952 4.1710 4.1710 4.7130 4.7130 5.0550 5.0550 5.0550 5.0550 11.8809 11.8809 12.1423 12.1423 12.1476 12.2071 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 0.9981 0.9981 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1829 PWs) bands (ev): -5.4523 -5.4523 -3.3037 -3.3037 -3.2984 -3.2984 -2.6257 -2.6257 -2.6112 -2.6112 -2.5915 -2.5915 3.0930 3.0930 4.5046 4.5046 5.0854 5.0854 6.3077 6.3077 10.7319 10.7319 11.1305 11.1305 11.3057 11.3057 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 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1841 PWs) bands (ev): -5.1782 -5.1782 -3.3159 -3.3159 -3.2993 -3.2993 -2.6568 -2.6568 -2.6081 -2.6081 -2.5834 -2.5834 1.7615 1.7615 4.5957 4.5957 5.1719 5.1719 7.3623 7.3623 9.5640 9.5640 9.9208 9.9208 10.0829 10.0829 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 0.0876 0.0876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1835 PWs) bands (ev): -4.9187 -4.9187 -3.3267 -3.3267 -3.3023 -3.3023 -2.6830 -2.6830 -2.6044 -2.6044 -2.5786 -2.5786 0.9435 0.9435 4.6944 4.6944 5.2641 5.2641 7.8026 7.8026 8.9577 8.9577 9.1832 9.1832 9.3680 9.3680 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1829 PWs) bands (ev): -5.4523 -5.4523 -3.3037 -3.3037 -3.2984 -3.2984 -2.6257 -2.6257 -2.6112 -2.6112 -2.5915 -2.5915 3.0930 3.0930 4.5046 4.5046 5.0854 5.0854 6.3077 6.3077 10.7319 10.7319 11.1306 11.1306 11.3057 11.3057 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 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1836 PWs) bands (ev): -5.4237 -5.4237 -3.3004 -3.3004 -3.2970 -3.2970 -2.6235 -2.6235 -2.6105 -2.6105 -2.5886 -2.5886 3.1446 3.1446 4.2440 4.2440 4.7888 4.7888 6.7087 6.7087 9.9502 9.9502 11.1992 11.1992 11.6008 11.6008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1830 PWs) bands (ev): -5.2265 -5.2265 -3.3013 -3.3013 -3.2870 -3.2870 -2.6321 -2.6321 -2.6052 -2.6052 -2.5779 -2.5779 2.1921 2.1921 4.1826 4.1826 4.7182 4.7182 7.1196 7.1196 9.3191 9.3191 10.6723 10.6723 11.1791 11.1791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1816 PWs) bands (ev): -4.9855 -4.9855 -3.3084 -3.3084 -3.2676 -3.2676 -2.6489 -2.6489 -2.5875 -2.5875 -2.5682 -2.5682 1.2838 1.2838 4.1986 4.1986 4.6846 4.6846 7.1326 7.1326 9.0591 9.0591 10.2218 10.2218 10.7978 10.7978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1816 PWs) bands (ev): -4.8961 -4.8961 -3.3156 -3.3156 -3.2615 -3.2615 -2.6612 -2.6612 -2.5784 -2.5784 -2.5661 -2.5661 1.0141 1.0141 4.0251 4.0251 4.8483 4.8483 7.4746 7.4746 8.7396 8.7396 9.6077 9.6077 10.9549 10.9549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1826 PWs) bands (ev): -5.0463 -5.0463 -3.3167 -3.3167 -3.2773 -3.2773 -2.6590 -2.6590 -2.5930 -2.5930 -2.5710 -2.5710 1.5066 1.5066 3.9050 3.9050 5.0946 5.0946 7.9887 7.9887 8.5816 8.5816 9.5268 9.5268 10.9476 10.9476 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 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1833 PWs) bands (ev): -5.2956 -5.2956 -3.3102 -3.3102 -3.2926 -3.2926 -2.6414 -2.6414 -2.6064 -2.6064 -2.5836 -2.5836 2.3888 2.3888 4.1416 4.1416 5.1234 5.1234 7.2651 7.2651 9.6248 9.6248 10.1445 10.1445 10.9222 10.9222 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 0.7724 0.7724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1841 PWs) bands (ev): -5.1782 -5.1782 -3.3159 -3.3159 -3.2993 -3.2993 -2.6568 -2.6568 -2.6081 -2.6081 -2.5834 -2.5834 1.7615 1.7615 4.5957 4.5957 5.1719 5.1719 7.3623 7.3623 9.5640 9.5640 9.9208 9.9208 10.0829 10.0829 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 0.0876 0.0876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1830 PWs) bands (ev): -5.2265 -5.2265 -3.3013 -3.3013 -3.2870 -3.2870 -2.6321 -2.6321 -2.6052 -2.6052 -2.5779 -2.5779 2.1921 2.1921 4.1826 4.1826 4.7182 4.7182 7.1196 7.1196 9.3191 9.3191 10.6723 10.6723 11.1791 11.1791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1824 PWs) bands (ev): -5.1621 -5.1621 -3.2931 -3.2931 -3.2371 -3.2371 -2.6114 -2.6114 -2.5653 -2.5653 -2.5634 -2.5634 2.3065 2.3065 3.7439 3.7439 4.2436 4.2436 5.9158 5.9158 10.2254 10.2254 10.6118 10.6118 11.9954 11.9954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1813 PWs) bands (ev): -5.0361 -5.0361 -3.2950 -3.2950 -3.1798 -3.1798 -2.6181 -2.6181 -2.5590 -2.5590 -2.4729 -2.4729 1.8341 1.8341 3.4678 3.4678 4.0044 4.0044 5.5325 5.5325 10.1700 10.1700 11.3404 11.3404 11.8339 11.8339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1821 PWs) bands (ev): -4.9363 -4.9363 -3.3031 -3.3031 -3.1667 -3.1667 -2.6333 -2.6333 -2.5624 -2.5624 -2.4354 -2.4354 1.5300 1.5300 2.8987 2.8987 4.1935 4.1935 6.1290 6.1290 10.1696 10.1696 10.9368 10.9368 11.9672 11.9672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1814 PWs) bands (ev): -4.9363 -4.9363 -3.3125 -3.3125 -3.2142 -3.2142 -2.6498 -2.6498 -2.5730 -2.5730 -2.5057 -2.5057 1.4839 1.4839 2.9808 2.9808 4.6857 4.6857 7.0322 7.0322 9.5402 9.5402 10.0534 10.0534 11.5151 11.5151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1826 PWs) bands (ev): -5.0463 -5.0463 -3.3167 -3.3167 -3.2773 -3.2773 -2.6590 -2.6590 -2.5930 -2.5930 -2.5710 -2.5710 1.5066 1.5066 3.9050 3.9050 5.0946 5.0946 7.9887 7.9887 8.5816 8.5816 9.5268 9.5268 10.9476 10.9476 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 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1835 PWs) bands (ev): -4.9187 -4.9187 -3.3267 -3.3267 -3.3023 -3.3023 -2.6830 -2.6830 -2.6044 -2.6044 -2.5786 -2.5786 0.9435 0.9435 4.6944 4.6944 5.2641 5.2641 7.8026 7.8026 8.9577 8.9577 9.1832 9.1832 9.3680 9.3680 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1816 PWs) bands (ev): -4.9855 -4.9855 -3.3084 -3.3084 -3.2676 -3.2676 -2.6489 -2.6489 -2.5875 -2.5875 -2.5682 -2.5682 1.2838 1.2838 4.1986 4.1986 4.6846 4.6846 7.1326 7.1326 9.0591 9.0591 10.2218 10.2218 10.7978 10.7978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1813 PWs) bands (ev): -5.0361 -5.0361 -3.2950 -3.2950 -3.1798 -3.1798 -2.6181 -2.6181 -2.5590 -2.5590 -2.4729 -2.4729 1.8341 1.8341 3.4678 3.4678 4.0044 4.0044 5.5325 5.5325 10.1700 10.1700 11.3404 11.3404 11.8339 11.8339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1796 PWs) bands (ev): -5.0393 -5.0393 -3.2899 -3.2899 -3.1139 -3.1139 -2.6128 -2.6128 -2.5418 -2.5418 -2.3282 -2.3282 1.9664 1.9664 3.3881 3.3881 3.8475 3.8475 4.1821 4.1821 9.7279 9.7279 12.6973 12.6973 13.1142 13.1142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1804 PWs) bands (ev): -4.9982 -4.9982 -3.2930 -3.2930 -3.1080 -3.1080 -2.6182 -2.6182 -2.5454 -2.5454 -2.3009 -2.3009 2.0375 2.0375 2.6156 2.6156 3.7253 3.7253 4.9474 4.9474 10.0181 10.0181 12.2597 12.2597 12.8384 12.8385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1821 PWs) bands (ev): -4.9363 -4.9363 -3.3031 -3.3031 -3.1667 -3.1667 -2.6333 -2.6333 -2.5624 -2.5624 -2.4354 -2.4354 1.5300 1.5300 2.8987 2.8987 4.1935 4.1935 6.1290 6.1290 10.1696 10.1696 10.9368 10.9368 11.9672 11.9672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1816 PWs) bands (ev): -4.8961 -4.8961 -3.3156 -3.3156 -3.2615 -3.2615 -2.6612 -2.6612 -2.5784 -2.5784 -2.5661 -2.5661 1.0141 1.0141 4.0251 4.0251 4.8483 4.8483 7.4746 7.4746 8.7396 8.7396 9.6077 9.6077 10.9549 10.9549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1830 PWs) bands (ev): -5.2265 -5.2265 -3.3013 -3.3013 -3.2870 -3.2870 -2.6321 -2.6321 -2.6052 -2.6052 -2.5779 -2.5779 2.1921 2.1921 4.1826 4.1826 4.7182 4.7182 7.1196 7.1196 9.3191 9.3191 10.6723 10.6723 11.1791 11.1791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1833 PWs) bands (ev): -5.2956 -5.2956 -3.3102 -3.3102 -3.2926 -3.2926 -2.6414 -2.6414 -2.6064 -2.6064 -2.5836 -2.5836 2.3888 2.3888 4.1416 4.1416 5.1234 5.1234 7.2651 7.2651 9.6248 9.6248 10.1445 10.1445 10.9222 10.9222 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 0.7724 0.7724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1824 PWs) bands (ev): -5.0672 -5.0672 -3.3032 -3.3032 -3.2448 -3.2448 -2.6323 -2.6323 -2.5832 -2.5832 -2.5493 -2.5493 1.7954 1.7954 3.5930 3.5930 4.5431 4.5431 6.8063 6.8063 9.6169 9.6169 10.6585 10.6585 10.8617 10.8617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1806 PWs) bands (ev): -4.9362 -4.9362 -3.3075 -3.3075 -3.2001 -3.2001 -2.6390 -2.6390 -2.5719 -2.5719 -2.4897 -2.4897 1.4124 1.4124 3.3203 3.3203 4.1143 4.1143 7.0068 7.0068 9.1447 9.1447 10.9382 10.9382 11.4696 11.4696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1816 PWs) bands (ev): -4.9855 -4.9855 -3.3084 -3.3084 -3.2676 -3.2676 -2.6489 -2.6489 -2.5875 -2.5875 -2.5682 -2.5682 1.2838 1.2838 4.1986 4.1986 4.6846 4.6846 7.1326 7.1326 9.0591 9.0591 10.2218 10.2218 10.7978 10.7978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1826 PWs) bands (ev): -5.0463 -5.0463 -3.3167 -3.3167 -3.2773 -3.2773 -2.6590 -2.6590 -2.5930 -2.5930 -2.5710 -2.5710 1.5066 1.5066 3.9050 3.9050 5.0946 5.0946 7.9887 7.9887 8.5816 8.5816 9.5268 9.5268 10.9476 10.9476 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 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1824 PWs) bands (ev): -5.0672 -5.0672 -3.3032 -3.3032 -3.2448 -3.2448 -2.6323 -2.6323 -2.5832 -2.5832 -2.5493 -2.5493 1.7954 1.7954 3.5930 3.5930 4.5431 4.5431 6.8063 6.8063 9.6169 9.6169 10.6585 10.6585 10.8617 10.8617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1813 PWs) bands (ev): -5.0361 -5.0361 -3.2950 -3.2950 -3.1798 -3.1798 -2.6181 -2.6181 -2.5590 -2.5590 -2.4729 -2.4729 1.8341 1.8341 3.4678 3.4678 4.0044 4.0044 5.5325 5.5325 10.1700 10.1700 11.3404 11.3404 11.8339 11.8339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1817 PWs) bands (ev): -4.9803 -4.9803 -3.2971 -3.2971 -3.1343 -3.1343 -2.6222 -2.6222 -2.5560 -2.5560 -2.3667 -2.3667 1.9033 1.9033 2.9736 2.9736 3.3258 3.3258 5.8469 5.8469 10.4012 10.4012 10.7771 10.7771 12.5808 12.5808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1813 PWs) bands (ev): -4.9367 -4.9367 -3.3033 -3.3033 -3.1421 -3.1421 -2.6309 -2.6309 -2.5636 -2.5636 -2.3733 -2.3733 1.9079 1.9079 2.5535 2.5535 3.4121 3.4121 6.6940 6.6940 9.6990 9.6990 11.2762 11.2762 11.9383 11.9383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1806 PWs) bands (ev): -4.9362 -4.9362 -3.3075 -3.3075 -3.2001 -3.2001 -2.6390 -2.6390 -2.5719 -2.5719 -2.4897 -2.4897 1.4124 1.4124 3.3203 3.3203 4.1143 4.1143 7.0068 7.0068 9.1447 9.1447 10.9382 10.9382 11.4696 11.4696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1816 PWs) bands (ev): -4.8961 -4.8961 -3.3156 -3.3156 -3.2615 -3.2615 -2.6612 -2.6612 -2.5784 -2.5784 -2.5661 -2.5661 1.0141 1.0141 4.0251 4.0251 4.8483 4.8483 7.4746 7.4746 8.7396 8.7396 9.6077 9.6077 10.9549 10.9549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1806 PWs) bands (ev): -4.9362 -4.9362 -3.3075 -3.3075 -3.2001 -3.2001 -2.6390 -2.6390 -2.5719 -2.5719 -2.4897 -2.4897 1.4124 1.4124 3.3203 3.3203 4.1143 4.1143 7.0068 7.0068 9.1447 9.1447 10.9382 10.9382 11.4696 11.4696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1817 PWs) bands (ev): -4.9803 -4.9803 -3.2971 -3.2971 -3.1343 -3.1343 -2.6222 -2.6222 -2.5560 -2.5560 -2.3667 -2.3667 1.9033 1.9033 2.9736 2.9736 3.3258 3.3258 5.8469 5.8469 10.4012 10.4012 10.7771 10.7771 12.5808 12.5808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1804 PWs) bands (ev): -4.9982 -4.9982 -3.2930 -3.2930 -3.1080 -3.1080 -2.6182 -2.6182 -2.5454 -2.5454 -2.3009 -2.3009 2.0375 2.0375 2.6156 2.6156 3.7253 3.7253 4.9474 4.9474 10.0181 10.0181 12.2597 12.2597 12.8384 12.8386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1821 PWs) bands (ev): -4.9363 -4.9363 -3.3031 -3.3031 -3.1667 -3.1667 -2.6333 -2.6333 -2.5624 -2.5624 -2.4354 -2.4354 1.5300 1.5300 2.8987 2.8987 4.1935 4.1935 6.1290 6.1290 10.1696 10.1696 10.9368 10.9368 11.9672 11.9673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1806 PWs) bands (ev): -4.9362 -4.9362 -3.3075 -3.3075 -3.2001 -3.2001 -2.6390 -2.6390 -2.5719 -2.5719 -2.4897 -2.4897 1.4124 1.4124 3.3203 3.3203 4.1143 4.1143 7.0068 7.0068 9.1447 9.1447 10.9382 10.9382 11.4696 11.4696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1814 PWs) bands (ev): -4.9363 -4.9363 -3.3125 -3.3125 -3.2142 -3.2142 -2.6498 -2.6498 -2.5730 -2.5730 -2.5057 -2.5057 1.4839 1.4839 2.9808 2.9808 4.6857 4.6857 7.0322 7.0322 9.5402 9.5402 10.0534 10.0534 11.5151 11.5151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1813 PWs) bands (ev): -4.9367 -4.9367 -3.3033 -3.3033 -3.1421 -3.1421 -2.6309 -2.6309 -2.5636 -2.5636 -2.3733 -2.3733 1.9079 1.9079 2.5535 2.5535 3.4121 3.4121 6.6940 6.6940 9.6990 9.6990 11.2762 11.2762 11.9383 11.9383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1400 ev ! total energy = -128.93565218 Ry Harris-Foulkes estimate = -128.93565215 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.23493206 Ry hartree contribution = 32.81711174 Ry xc contribution = -39.33322074 Ry ewald contribution = -80.18453443 Ry smearing contrib. (-TS) = -0.00007668 Ry convergence has been achieved in 10 iterations Writing output data file CdTe.save init_run : 3.56s CPU 15.72s WALL ( 1 calls) electrons : 43.94s CPU 45.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 1.77s WALL ( 1 calls) potinit : 0.45s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 32.60s CPU 32.89s WALL ( 11 calls) sum_band : 7.56s CPU 7.84s WALL ( 11 calls) v_of_rho : 0.40s CPU 1.21s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.38s CPU 0.80s WALL ( 11 calls) newd : 3.04s CPU 3.23s WALL ( 11 calls) mix_rho : 0.51s CPU 1.18s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.11s WALL ( 1012 calls) cegterg : 31.22s CPU 31.25s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.49s WALL ( 484 calls) addusdens : 1.65s CPU 1.66s WALL ( 11 calls) Called by *egterg: h_psi : 19.07s CPU 20.25s WALL ( 1910 calls) s_psi : 1.42s CPU 1.58s WALL ( 1910 calls) g_psi : 0.01s CPU 0.03s WALL ( 1382 calls) cdiaghg : 5.77s CPU 5.44s WALL ( 1822 calls) cegterg:over : 2.48s CPU 2.10s WALL ( 1382 calls) cegterg:upda : 0.04s CPU 0.24s WALL ( 1382 calls) cegterg:last : 0.02s CPU 0.10s WALL ( 485 calls) Called by h_psi: h_psi:vloc : 16.23s CPU 16.83s WALL ( 1910 calls) h_psi:vnl : 2.84s CPU 3.39s WALL ( 1910 calls) add_vuspsi : 0.59s CPU 1.10s WALL ( 1910 calls) General routines calbec : 3.17s CPU 2.96s WALL ( 2394 calls) fft : 0.88s CPU 1.84s WALL ( 335 calls) ffts : 0.03s CPU 0.05s WALL ( 88 calls) fftw : 17.75s CPU 18.10s WALL ( 164156 calls) interpolate : 0.15s CPU 0.18s WALL ( 88 calls) Parallel routines fft_scatter : 13.38s CPU 13.66s WALL ( 164579 calls) PWSCF : 0m56.62s CPU 1m30.07s WALL This run was terminated on: 1:28:35 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=