Program PWSCF v.5.1.1 starts on 25Aug2015 at 22: 9:49 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), 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 2590 291 49 Max 70 17 6 2593 307 53 Sum 3283 769 241 124389 14331 2421 bravais-lattice index = 14 lattice parameter (alat) = 8.6321 a.u. unit-cell volume = 454.8143 (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)= 8.632098 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) 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 124389 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 14331 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 82, 26) NL pseudopotentials 0.04 Mb ( 41, 68) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2591) G-vector shells 0.01 Mb ( 674) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 82, 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 54.2 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 3.4 total cpu time spent up to now is 66.3 secs total energy = -128.96975343 Ry Harris-Foulkes estimate = -128.98162395 Ry estimated scf accuracy < 0.03782075 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 69.6 secs total energy = -128.96844306 Ry Harris-Foulkes estimate = -128.97191468 Ry estimated scf accuracy < 0.01093099 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-05, avg # of iterations = 2.8 total cpu time spent up to now is 73.4 secs total energy = -128.97071283 Ry Harris-Foulkes estimate = -128.97130272 Ry estimated scf accuracy < 0.00173273 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.63E-06, avg # of iterations = 3.8 total cpu time spent up to now is 77.6 secs total energy = -128.97103269 Ry Harris-Foulkes estimate = -128.97125117 Ry estimated scf accuracy < 0.00075784 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.21E-06, avg # of iterations = 2.0 total cpu time spent up to now is 80.8 secs total energy = -128.97116271 Ry Harris-Foulkes estimate = -128.97117125 Ry estimated scf accuracy < 0.00004494 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 3.1 total cpu time spent up to now is 84.5 secs total energy = -128.97118324 Ry Harris-Foulkes estimate = -128.97118055 Ry estimated scf accuracy < 0.00000829 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 87.5 secs total energy = -128.97118156 Ry Harris-Foulkes estimate = -128.97118365 Ry estimated scf accuracy < 0.00000607 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 91.2 secs total energy = -128.97118439 Ry Harris-Foulkes estimate = -128.97118405 Ry estimated scf accuracy < 0.00000150 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-09, avg # of iterations = 1.0 total cpu time spent up to now is 93.9 secs total energy = -128.97118483 Ry Harris-Foulkes estimate = -128.97118449 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.1 total cpu time spent up to now is 97.2 secs total energy = -128.97118513 Ry Harris-Foulkes estimate = -128.97118492 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 101.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.9727 -5.9727 -3.3742 -3.3742 -3.3742 -3.3742 -2.8328 -2.8328 -2.6114 -2.6114 -2.6114 -2.6114 4.6637 4.6637 5.5251 5.5251 5.5251 5.5251 6.0531 6.0531 9.6084 9.6084 9.9585 9.9585 9.9585 9.9585 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 0.0000 0.1750 ( 1814 PWs) bands (ev): -5.8963 -5.8963 -3.3799 -3.3591 -3.3343 -3.3343 -2.8026 -2.8026 -2.6151 -2.6066 -2.6066 -2.5888 3.7106 3.7106 4.8306 4.8306 5.3304 5.3467 7.0398 7.0398 9.8444 9.8444 10.0408 10.0408 10.2315 10.2390 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 0.0000 0.3499 ( 1823 PWs) bands (ev): -5.7244 -5.7244 -3.3737 -3.3478 -3.2232 -3.2232 -2.7430 -2.7430 -2.5947 -2.5617 -2.5359 -2.5359 2.0700 2.0700 4.4502 4.4502 4.9749 4.9933 7.2343 7.2343 10.3469 10.3469 10.5521 10.5596 11.0281 11.0281 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 0.0000 0.5249 ( 1808 PWs) bands (ev): -5.5892 -5.5892 -3.3609 -3.3495 -3.1186 -3.1186 -2.7283 -2.7283 -2.5641 -2.5494 -2.3263 -2.3263 0.9156 0.9156 4.2123 4.2123 4.7384 4.7463 7.0961 7.0961 10.3713 10.3713 10.5239 10.5269 12.2576 12.2576 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 0.1650-0.0583 ( 1814 PWs) bands (ev): -5.8963 -5.8963 -3.3799 -3.3591 -3.3343 -3.3343 -2.8026 -2.8026 -2.6151 -2.6066 -2.6066 -2.5888 3.7106 3.7106 4.8306 4.8306 5.3304 5.3467 7.0398 7.0398 9.8444 9.8444 10.0408 10.0408 10.2315 10.2390 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 0.1166 ( 1808 PWs) bands (ev): -5.8710 -5.8710 -3.3621 -3.3621 -3.3271 -3.3271 -2.7912 -2.7912 -2.6200 -2.6200 -2.5851 -2.5851 3.6830 3.6830 4.5819 4.5819 4.9921 4.9921 7.5474 7.5474 9.0982 9.0982 10.5341 10.5341 10.6504 10.6504 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 ( 1810 PWs) bands (ev): -5.7336 -5.7294 -3.3614 -3.3330 -3.2784 -3.2139 -2.7431 -2.7255 -2.6112 -2.6035 -2.5366 -2.5363 2.4371 2.5091 4.0872 4.2257 4.5690 4.6030 7.9509 8.0660 9.2322 9.2634 10.9272 10.9393 11.1489 11.1634 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 ( 1797 PWs) bands (ev): -5.5914 -5.5806 -3.3513 -3.3280 -3.2019 -3.0715 -2.7211 -2.7001 -2.5718 -2.5680 -2.3969 -2.3285 1.2112 1.2948 3.6986 3.8677 4.2701 4.3172 7.8718 7.9766 9.8885 9.9365 11.1121 11.1151 11.4325 11.4932 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 ( 1791 PWs) bands (ev): -5.5495 -5.5354 -3.3398 -3.3373 -3.1781 -3.0247 -2.7253 -2.6985 -2.5600 -2.5542 -2.2990 -2.2027 0.8109 0.9040 3.4741 3.6425 4.3250 4.3529 7.8311 7.9408 10.0522 10.0801 10.8890 10.8946 12.4146 12.4156 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 ( 1815 PWs) bands (ev): -5.6354 -5.6249 -3.3522 -3.3358 -3.2311 -3.1045 -2.7326 -2.7005 -2.5808 -2.5655 -2.4818 -2.3958 1.5579 1.6651 3.5530 3.7399 4.6523 4.6672 7.8961 8.0301 10.2888 10.3082 10.6760 10.6824 11.1494 11.1711 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 0.1650-0.2333 ( 1803 PWs) bands (ev): -5.7901 -5.7862 -3.3684 -3.3454 -3.3050 -3.2469 -2.7706 -2.7454 -2.6072 -2.5943 -2.5937 -2.5483 2.7879 2.8950 4.0871 4.2810 5.0442 5.0583 7.6773 7.8086 9.7486 9.8672 10.2621 10.2780 10.7460 10.8084 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 0.3299-0.1166 ( 1823 PWs) bands (ev): -5.7244 -5.7244 -3.3737 -3.3478 -3.2232 -3.2232 -2.7430 -2.7430 -2.5947 -2.5617 -2.5359 -2.5359 2.0700 2.0700 4.4502 4.4502 4.9749 4.9933 7.2343 7.2343 10.3469 10.3469 10.5521 10.5596 11.0281 11.0281 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 0.0583 ( 1810 PWs) bands (ev): -5.7336 -5.7294 -3.3614 -3.3330 -3.2784 -3.2139 -2.7431 -2.7255 -2.6112 -2.6035 -2.5366 -2.5363 2.4371 2.5091 4.0872 4.2257 4.5690 4.6030 7.9509 8.0660 9.2322 9.2634 10.9272 10.9393 11.1489 11.1634 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 ( 1808 PWs) bands (ev): -5.6450 -5.6450 -3.3293 -3.3293 -3.2030 -3.2030 -2.6878 -2.6878 -2.6167 -2.6167 -2.4852 -2.4852 2.1560 2.1560 3.7550 3.7550 4.1234 4.1234 8.1102 8.1102 8.5343 8.5343 12.0664 12.0666 12.2194 12.2196 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 ( 1793 PWs) bands (ev): -5.5392 -5.5278 -3.3280 -3.2964 -3.2015 -3.0592 -2.6729 -2.6566 -2.6126 -2.5707 -2.3614 -2.2982 1.3386 1.4546 3.1992 3.4038 3.7474 3.8082 8.1191 8.1580 8.8313 8.9124 11.7264 11.7775 12.5762 12.5960 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 ( 1802 PWs) bands (ev): -5.4920 -5.4706 -3.3227 -3.2819 -3.2182 -2.9779 -2.6781 -2.6736 -2.5753 -2.5516 -2.2348 -2.1029 0.8870 1.0953 2.6131 2.8869 3.8141 3.8475 8.1928 8.2488 9.9364 10.1690 11.7727 11.9650 12.1929 12.2232 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 ( 1800 PWs) bands (ev): -5.5334 -5.5127 -3.3232 -3.3073 -3.2323 -2.9987 -2.7045 -2.6768 -2.5665 -2.5567 -2.3334 -2.1849 1.1055 1.3402 2.5928 2.8927 4.1954 4.2128 8.3597 8.4742 10.3376 10.5972 11.3464 11.5063 11.5071 11.6102 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 ( 1815 PWs) bands (ev): -5.6354 -5.6249 -3.3522 -3.3358 -3.2311 -3.1045 -2.7326 -2.7005 -2.5808 -2.5655 -2.4818 -2.3958 1.5579 1.6651 3.5530 3.7399 4.6523 4.6672 7.8961 8.0301 10.2888 10.3082 10.6760 10.6824 11.1494 11.1711 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 ( 1808 PWs) bands (ev): -5.5892 -5.5892 -3.3609 -3.3495 -3.1186 -3.1186 -2.7283 -2.7283 -2.5641 -2.5494 -2.3263 -2.3263 0.9156 0.9156 4.2123 4.2123 4.7384 4.7463 7.0961 7.0961 10.3713 10.3713 10.5239 10.5269 12.2576 12.2576 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 0.4949-0.0000 ( 1797 PWs) bands (ev): -5.5914 -5.5806 -3.3513 -3.3280 -3.2019 -3.0715 -2.7211 -2.7001 -2.5718 -2.5680 -2.3969 -2.3285 1.2112 1.2948 3.6986 3.8677 4.2701 4.3172 7.8718 7.9766 9.8885 9.9365 11.1121 11.1151 11.4325 11.4932 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 ( 1793 PWs) bands (ev): -5.5392 -5.5278 -3.3280 -3.2964 -3.2015 -3.0592 -2.6729 -2.6566 -2.6126 -2.5707 -2.3614 -2.2982 1.3386 1.4546 3.1992 3.4038 3.7474 3.8082 8.1191 8.1580 8.8313 8.9124 11.7264 11.7775 12.5762 12.5960 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 ( 1764 PWs) bands (ev): -5.4725 -5.4725 -3.3052 -3.3052 -3.0907 -3.0907 -2.6486 -2.6486 -2.5787 -2.5787 -2.2284 -2.2284 1.0428 1.0428 3.2341 3.2341 3.5799 3.5799 7.8077 7.8077 8.0587 8.0587 13.5603 13.5604 14.0347 14.0348 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 0.4949-0.6999 ( 1790 PWs) bands (ev): -5.4577 -5.4425 -3.3127 -3.2815 -3.1641 -2.9987 -2.6627 -2.6257 -2.6043 -2.5495 -2.1847 -2.0986 0.8384 0.9735 2.8191 3.0286 3.4689 3.5215 7.9505 7.9600 8.6041 8.6978 13.1180 13.2985 13.6738 13.6763 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 0.4949-0.5249 ( 1802 PWs) bands (ev): -5.4920 -5.4706 -3.3227 -3.2819 -3.2182 -2.9779 -2.6781 -2.6736 -2.5753 -2.5516 -2.2348 -2.1029 0.8870 1.0953 2.6131 2.8869 3.8141 3.8475 8.1928 8.2488 9.9364 10.1690 11.7727 11.9650 12.1929 12.2232 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 ( 1791 PWs) bands (ev): -5.5495 -5.5354 -3.3398 -3.3373 -3.1781 -3.0247 -2.7253 -2.6985 -2.5600 -2.5542 -2.2990 -2.2027 0.8109 0.9040 3.4741 3.6425 4.3250 4.3529 7.8311 7.9408 10.0522 10.0801 10.8890 10.8946 12.4146 12.4156 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 ( 1810 PWs) bands (ev): -5.7336 -5.7294 -3.3614 -3.3330 -3.2784 -3.2139 -2.7431 -2.7255 -2.6112 -2.6035 -2.5366 -2.5363 2.4371 2.5091 4.0872 4.2257 4.5690 4.6030 7.9509 8.0660 9.2322 9.2634 10.9272 10.9393 11.1489 11.1634 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 ( 1803 PWs) bands (ev): -5.7901 -5.7862 -3.3684 -3.3454 -3.3050 -3.2469 -2.7706 -2.7454 -2.6072 -2.5943 -2.5937 -2.5483 2.7879 2.8950 4.0871 4.2810 5.0442 5.0583 7.6773 7.8086 9.7486 9.8672 10.2621 10.2780 10.7460 10.8084 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 0.3499 ( 1809 PWs) bands (ev): -5.6124 -5.6007 -3.3401 -3.3142 -3.2459 -3.0948 -2.7052 -2.6855 -2.5984 -2.5807 -2.4640 -2.3879 1.6871 1.8361 3.2723 3.5317 4.1651 4.2958 8.4711 8.7199 9.2325 9.3370 10.5978 10.6895 11.9598 12.0934 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 ( 1793 PWs) bands (ev): -5.5200 -5.4999 -3.3226 -3.3054 -3.2190 -2.9942 -2.6962 -2.6768 -2.5695 -2.5598 -2.2934 -2.1648 0.9918 1.1758 2.8379 3.1131 3.8331 3.9485 8.6127 8.8113 9.8056 9.8610 10.8230 10.9648 12.4189 12.5772 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 ( 1797 PWs) bands (ev): -5.5914 -5.5806 -3.3513 -3.3280 -3.2019 -3.0715 -2.7211 -2.7001 -2.5718 -2.5680 -2.3969 -2.3285 1.2112 1.2948 3.6986 3.8677 4.2701 4.3172 7.8718 7.9766 9.8885 9.9365 11.1121 11.1151 11.4325 11.4932 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 ( 1815 PWs) bands (ev): -5.6354 -5.6249 -3.3522 -3.3358 -3.2311 -3.1045 -2.7326 -2.7005 -2.5808 -2.5655 -2.4818 -2.3958 1.5579 1.6651 3.5530 3.7399 4.6523 4.6672 7.8961 8.0301 10.2888 10.3082 10.6760 10.6824 11.1494 11.1711 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 0.1166 ( 1809 PWs) bands (ev): -5.6124 -5.6007 -3.3401 -3.3142 -3.2459 -3.0948 -2.7052 -2.6855 -2.5984 -2.5807 -2.4640 -2.3879 1.6871 1.8361 3.2723 3.5317 4.1651 4.2958 8.4711 8.7199 9.2325 9.3370 10.5978 10.6895 11.9598 12.0934 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 ( 1793 PWs) bands (ev): -5.5392 -5.5278 -3.3280 -3.2964 -3.2015 -3.0592 -2.6729 -2.6566 -2.6126 -2.5707 -2.3614 -2.2982 1.3386 1.4546 3.1992 3.4038 3.7474 3.8082 8.1191 8.1580 8.8313 8.9124 11.7264 11.7775 12.5762 12.5960 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 ( 1807 PWs) bands (ev): -5.4783 -5.4591 -3.3121 -3.2813 -3.2034 -2.9883 -2.6680 -2.6401 -2.6010 -2.5529 -2.2293 -2.1215 0.9567 1.1347 2.8174 3.1482 3.2762 3.4471 8.6025 8.7729 8.8521 8.8958 11.6026 11.6657 13.2472 13.3315 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 ( 1793 PWs) bands (ev): -5.4715 -5.4466 -3.3051 -3.2700 -3.2381 -2.9574 -2.6760 -2.6545 -2.5754 -2.5531 -2.1889 -2.0486 0.8764 1.1330 2.4735 2.8088 3.3634 3.4629 8.8418 9.0110 9.9605 10.1838 11.1330 11.2302 11.9692 12.0389 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 ( 1793 PWs) bands (ev): -5.5200 -5.4999 -3.3226 -3.3054 -3.2190 -2.9942 -2.6962 -2.6768 -2.5695 -2.5598 -2.2934 -2.1648 0.9918 1.1758 2.8379 3.1131 3.8331 3.9485 8.6127 8.8113 9.8056 9.8610 10.8230 10.9648 12.4189 12.5772 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 ( 1791 PWs) bands (ev): -5.5495 -5.5354 -3.3398 -3.3373 -3.1781 -3.0247 -2.7253 -2.6985 -2.5600 -2.5542 -2.2990 -2.2027 0.8109 0.9040 3.4741 3.6425 4.3250 4.3529 7.8311 7.9408 10.0522 10.0801 10.8890 10.8946 12.4146 12.4156 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 ( 1793 PWs) bands (ev): -5.5200 -5.4999 -3.3226 -3.3054 -3.2190 -2.9942 -2.6962 -2.6768 -2.5695 -2.5598 -2.2934 -2.1648 0.9918 1.1758 2.8379 3.1131 3.8331 3.9485 8.6127 8.8113 9.8056 9.8610 10.8230 10.9648 12.4189 12.5772 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 ( 1807 PWs) bands (ev): -5.4783 -5.4591 -3.3121 -3.2813 -3.2034 -2.9883 -2.6680 -2.6401 -2.6010 -2.5529 -2.2293 -2.1215 0.9567 1.1347 2.8174 3.1482 3.2762 3.4471 8.6025 8.7729 8.8521 8.8958 11.6026 11.6657 13.2471 13.3314 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 ( 1790 PWs) bands (ev): -5.4577 -5.4425 -3.3127 -3.2815 -3.1641 -2.9987 -2.6627 -2.6257 -2.6043 -2.5495 -2.1847 -2.0986 0.8384 0.9735 2.8191 3.0286 3.4689 3.5215 7.9505 7.9600 8.6041 8.6978 13.1180 13.2985 13.6737 13.6761 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 0.0583 ( 1802 PWs) bands (ev): -5.4920 -5.4706 -3.3227 -3.2819 -3.2182 -2.9779 -2.6781 -2.6736 -2.5753 -2.5516 -2.2348 -2.1029 0.8870 1.0953 2.6131 2.8869 3.8141 3.8475 8.1928 8.2488 9.9364 10.1690 11.7727 11.9650 12.1929 12.2232 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 ( 1793 PWs) bands (ev): -5.5200 -5.4999 -3.3226 -3.3054 -3.2190 -2.9942 -2.6962 -2.6768 -2.5695 -2.5598 -2.2934 -2.1648 0.9918 1.1758 2.8379 3.1131 3.8331 3.9485 8.6127 8.8113 9.8056 9.8610 10.8230 10.9648 12.4189 12.5772 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 ( 1800 PWs) bands (ev): -5.5334 -5.5127 -3.3232 -3.3073 -3.2323 -2.9987 -2.7045 -2.6768 -2.5665 -2.5567 -2.3334 -2.1849 1.1055 1.3402 2.5928 2.8927 4.1954 4.2128 8.3597 8.4742 10.3376 10.5972 11.3464 11.5063 11.5071 11.6102 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 ( 1793 PWs) bands (ev): -5.4715 -5.4466 -3.3051 -3.2700 -3.2381 -2.9574 -2.6760 -2.6545 -2.5754 -2.5531 -2.1889 -2.0486 0.8764 1.1330 2.4735 2.8088 3.3634 3.4629 8.8418 9.0110 9.9605 10.1838 11.1330 11.2302 11.9692 12.0389 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 5.7943 ev ! total energy = -128.97118535 Ry Harris-Foulkes estimate = -128.97118514 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.27790016 Ry hartree contribution = 35.89098476 Ry xc contribution = -39.52148531 Ry ewald contribution = -77.06278463 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CdTe.save init_run : 4.16s CPU 22.79s WALL ( 1 calls) electrons : 43.42s CPU 47.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 2.14s WALL ( 1 calls) potinit : 0.69s CPU 2.60s WALL ( 1 calls) Called by electrons: c_bands : 32.06s CPU 32.47s WALL ( 12 calls) sum_band : 7.48s CPU 8.37s WALL ( 12 calls) v_of_rho : 0.57s CPU 1.52s WALL ( 12 calls) v_h : 0.03s CPU 0.07s WALL ( 12 calls) v_xc : 0.54s CPU 1.08s WALL ( 12 calls) newd : 2.96s CPU 3.47s WALL ( 12 calls) mix_rho : 0.40s CPU 1.68s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.11s WALL ( 1100 calls) cegterg : 30.59s CPU 30.63s WALL ( 528 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.55s WALL ( 528 calls) addusdens : 1.58s CPU 1.66s WALL ( 12 calls) Called by *egterg: h_psi : 19.30s CPU 20.67s WALL ( 1963 calls) s_psi : 1.55s CPU 1.73s WALL ( 1963 calls) g_psi : 0.01s CPU 0.05s WALL ( 1391 calls) cdiaghg : 5.53s CPU 5.54s WALL ( 1875 calls) cegterg:over : 1.91s CPU 1.50s WALL ( 1391 calls) cegterg:upda : 0.04s CPU 0.22s WALL ( 1391 calls) cegterg:last : 0.02s CPU 0.10s WALL ( 528 calls) Called by h_psi: h_psi:vloc : 16.36s CPU 17.03s WALL ( 1963 calls) h_psi:vnl : 2.93s CPU 3.61s WALL ( 1963 calls) add_vuspsi : 0.62s CPU 1.24s WALL ( 1963 calls) General routines calbec : 3.08s CPU 2.71s WALL ( 2491 calls) fft : 0.83s CPU 2.81s WALL ( 366 calls) ffts : 0.07s CPU 0.07s WALL ( 96 calls) fftw : 17.63s CPU 18.03s WALL ( 172380 calls) interpolate : 0.28s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 12.73s CPU 13.23s WALL ( 172842 calls) PWSCF : 0m53.93s CPU 1m45.68s WALL This run was terminated on: 22:11:32 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=