Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53:42 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 36 processors 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 90 21 6 3363 385 66 Max 91 22 7 3368 402 69 Sum 3241 769 241 121125 14163 2421 bravais-lattice index = 14 lattice parameter (alat) = 8.5653 a.u. unit-cell volume = 444.3351 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.565286 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 Te read from file: /users/gautes/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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 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: 121125 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 14163 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 102, 26) NL pseudopotentials 0.05 Mb ( 51, 68) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3368) G-vector shells 0.01 Mb ( 692) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 102, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) 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 3.1 secs per-process dynamical memory: 59.5 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 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 = 1.59E-04, avg # of iterations = 3.7 total cpu time spent up to now is 6.8 secs total energy = -128.93117327 Ry Harris-Foulkes estimate = -128.94773523 Ry estimated scf accuracy < 0.02798460 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 3.0 total cpu time spent up to now is 8.7 secs total energy = -128.93721872 Ry Harris-Foulkes estimate = -128.94392187 Ry estimated scf accuracy < 0.01101468 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 2.6 total cpu time spent up to now is 10.4 secs total energy = -128.94027153 Ry Harris-Foulkes estimate = -128.94043333 Ry estimated scf accuracy < 0.00048744 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-06, avg # of iterations = 3.6 total cpu time spent up to now is 12.2 secs total energy = -128.94038967 Ry Harris-Foulkes estimate = -128.94038943 Ry estimated scf accuracy < 0.00003007 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 2.9 total cpu time spent up to now is 13.9 secs total energy = -128.94039949 Ry Harris-Foulkes estimate = -128.94039987 Ry estimated scf accuracy < 0.00000088 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.7 secs total energy = -128.94039985 Ry Harris-Foulkes estimate = -128.94039987 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-10, avg # of iterations = 2.5 total cpu time spent up to now is 17.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.3363 -5.3363 -2.9621 -2.9621 -2.9621 -2.9621 -2.2769 -2.2769 -2.2769 -2.2769 -2.2586 -2.2586 4.5172 4.5172 5.2000 5.2000 5.4102 5.4102 5.4102 5.4102 12.3618 12.3618 12.5317 12.5317 12.5325 12.6020 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 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1775 PWs) bands (ev): -5.2184 -5.2184 -2.9679 -2.9679 -2.9620 -2.9620 -2.2925 -2.2925 -2.2761 -2.2761 -2.2546 -2.2546 3.4353 3.4353 4.8652 4.8652 5.4443 5.4443 6.7816 6.7816 11.1571 11.1571 11.5583 11.5584 11.7374 11.7374 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 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1769 PWs) bands (ev): -4.9201 -4.9201 -2.9823 -2.9823 -2.9637 -2.9637 -2.3280 -2.3280 -2.2725 -2.2725 -2.2459 -2.2459 2.0356 2.0356 4.9627 4.9627 5.5406 5.5406 7.8329 7.8329 10.0083 10.0083 10.3295 10.3295 10.4774 10.4774 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 0.1224 0.1224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1760 PWs) bands (ev): -4.6336 -4.6336 -2.9950 -2.9950 -2.9679 -2.9679 -2.3582 -2.3582 -2.2681 -2.2681 -2.2410 -2.2410 1.1686 1.1686 5.0723 5.0723 5.6435 5.6435 8.1906 8.1906 9.4606 9.4606 9.5834 9.5834 9.7362 9.7362 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 ( 1775 PWs) bands (ev): -5.2184 -5.2184 -2.9679 -2.9679 -2.9620 -2.9620 -2.2925 -2.2925 -2.2761 -2.2761 -2.2546 -2.2546 3.4353 3.4353 4.8652 4.8652 5.4443 5.4443 6.7816 6.7816 11.1571 11.1571 11.5584 11.5584 11.7374 11.7374 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 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1788 PWs) bands (ev): -5.1873 -5.1873 -2.9648 -2.9648 -2.9603 -2.9603 -2.2905 -2.2905 -2.2753 -2.2753 -2.2513 -2.2513 3.5012 3.5012 4.5860 4.5860 5.1287 5.1287 7.2015 7.2015 10.3599 10.3599 11.5525 11.5525 12.0465 12.0465 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 ( 1774 PWs) bands (ev): -4.9727 -4.9727 -2.9658 -2.9658 -2.9506 -2.9506 -2.3009 -2.3009 -2.2701 -2.2701 -2.2394 -2.2394 2.4929 2.4929 4.5205 4.5205 5.0594 5.0594 7.5896 7.5896 9.7374 9.7374 11.0704 11.0704 11.6167 11.6167 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 ( 1761 PWs) bands (ev): -4.7078 -4.7078 -2.9742 -2.9742 -2.9294 -2.9294 -2.3200 -2.3200 -2.2509 -2.2509 -2.2286 -2.2286 1.5247 1.5247 4.5409 4.5409 5.0245 5.0245 7.5564 7.5564 9.4752 9.4752 10.6393 10.6393 11.2953 11.2953 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 ( 1753 PWs) bands (ev): -4.6087 -4.6087 -2.9826 -2.9826 -2.9224 -2.9224 -2.3339 -2.3339 -2.2403 -2.2403 -2.2265 -2.2265 1.2364 1.2364 4.3517 4.3517 5.2070 5.2070 7.8949 7.8949 9.1678 9.1678 9.9995 9.9995 11.4634 11.4634 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 ( 1765 PWs) bands (ev): -4.7750 -4.7750 -2.9838 -2.9838 -2.9398 -2.9398 -2.3311 -2.3311 -2.2565 -2.2565 -2.2318 -2.2318 1.7658 1.7658 4.2189 4.2189 5.4729 5.4729 8.4963 8.4963 8.9705 8.9705 9.9093 9.9093 11.3961 11.3961 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 0.9528 0.9528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1759 PWs) bands (ev): -5.0482 -5.0482 -2.9758 -2.9758 -2.9560 -2.9560 -2.3106 -2.3106 -2.2711 -2.2711 -2.2458 -2.2458 2.7019 2.7019 4.4678 4.4678 5.4976 5.4976 7.7741 7.7741 10.0358 10.0358 10.5465 10.5465 11.3153 11.3153 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 0.7667 0.7667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1769 PWs) bands (ev): -4.9201 -4.9201 -2.9823 -2.9823 -2.9637 -2.9637 -2.3280 -2.3280 -2.2725 -2.2725 -2.2459 -2.2459 2.0356 2.0356 4.9627 4.9627 5.5406 5.5406 7.8329 7.8329 10.0083 10.0083 10.3295 10.3295 10.4774 10.4774 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 0.1224 0.1224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1774 PWs) bands (ev): -4.9727 -4.9727 -2.9658 -2.9658 -2.9506 -2.9506 -2.3009 -2.3009 -2.2701 -2.2701 -2.2394 -2.2394 2.4929 2.4929 4.5205 4.5205 5.0594 5.0594 7.5896 7.5896 9.7374 9.7374 11.0704 11.0704 11.6167 11.6167 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 ( 1736 PWs) bands (ev): -4.9018 -4.9018 -2.9561 -2.9561 -2.8967 -2.8967 -2.2765 -2.2765 -2.2273 -2.2273 -2.2253 -2.2253 2.6154 2.6154 4.0523 4.0523 4.5537 4.5537 6.3066 6.3066 10.5577 10.5577 11.1393 11.1393 12.4860 12.4860 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 ( 1748 PWs) bands (ev): -4.7636 -4.7636 -2.9585 -2.9585 -2.8330 -2.8330 -2.2843 -2.2843 -2.2185 -2.2185 -2.1250 -2.1250 2.0940 2.0940 3.7609 3.7609 4.3064 4.3064 5.9127 5.9127 10.5289 10.5289 11.8423 11.8423 12.3273 12.3273 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 ( 1745 PWs) bands (ev): -4.6538 -4.6538 -2.9681 -2.9681 -2.8180 -2.8180 -2.3020 -2.3020 -2.2224 -2.2224 -2.0794 -2.0794 1.7635 1.7635 3.1607 3.1607 4.5139 4.5139 6.5242 6.5242 10.6211 10.6211 11.3960 11.3960 12.4399 12.4399 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 ( 1772 PWs) bands (ev): -4.6536 -4.6536 -2.9791 -2.9791 -2.8703 -2.8703 -2.3210 -2.3210 -2.2345 -2.2345 -2.1592 -2.1592 1.7338 1.7338 3.2398 3.2398 5.0379 5.0379 7.4456 7.4456 10.0238 10.0238 10.4818 10.4818 11.9714 11.9714 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 ( 1765 PWs) bands (ev): -4.7750 -4.7750 -2.9838 -2.9838 -2.9398 -2.9398 -2.3311 -2.3311 -2.2565 -2.2565 -2.2318 -2.2318 1.7658 1.7658 4.2189 4.2189 5.4729 5.4729 8.4963 8.4963 8.9705 8.9705 9.9093 9.9093 11.3961 11.3961 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 0.9528 0.9528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1760 PWs) bands (ev): -4.6336 -4.6336 -2.9950 -2.9950 -2.9679 -2.9679 -2.3582 -2.3582 -2.2681 -2.2681 -2.2410 -2.2410 1.1686 1.1686 5.0723 5.0723 5.6435 5.6435 8.1906 8.1906 9.4606 9.4606 9.5834 9.5834 9.7362 9.7362 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 ( 1761 PWs) bands (ev): -4.7078 -4.7078 -2.9742 -2.9742 -2.9294 -2.9294 -2.3200 -2.3200 -2.2509 -2.2509 -2.2286 -2.2286 1.5247 1.5247 4.5409 4.5409 5.0245 5.0245 7.5564 7.5564 9.4752 9.4752 10.6393 10.6393 11.2953 11.2954 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 ( 1748 PWs) bands (ev): -4.7636 -4.7636 -2.9585 -2.9585 -2.8330 -2.8330 -2.2843 -2.2843 -2.2185 -2.2185 -2.1250 -2.1250 2.0940 2.0940 3.7609 3.7609 4.3064 4.3064 5.9127 5.9127 10.5289 10.5289 11.8423 11.8423 12.3273 12.3273 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 ( 1748 PWs) bands (ev): -4.7671 -4.7671 -2.9527 -2.9527 -2.7615 -2.7615 -2.2781 -2.2781 -2.1987 -2.1987 -1.9601 -1.9601 2.1988 2.1988 3.6734 3.6734 4.1365 4.1365 4.5364 4.5364 10.0514 10.0514 13.2497 13.2497 13.7193 13.7193 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 ( 1738 PWs) bands (ev): -4.7222 -4.7222 -2.9564 -2.9564 -2.7550 -2.7550 -2.2846 -2.2846 -2.2029 -2.2029 -1.9260 -1.9260 2.2562 2.2562 2.8836 2.8836 4.0196 4.0196 5.3154 5.3154 10.3640 10.3640 12.7876 12.7876 13.3874 13.3875 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 ( 1745 PWs) bands (ev): -4.6538 -4.6538 -2.9681 -2.9681 -2.8180 -2.8180 -2.3020 -2.3020 -2.2224 -2.2224 -2.0794 -2.0794 1.7635 1.7635 3.1607 3.1607 4.5139 4.5139 6.5242 6.5242 10.6211 10.6211 11.3960 11.3960 12.4399 12.4399 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 ( 1753 PWs) bands (ev): -4.6087 -4.6087 -2.9826 -2.9826 -2.9224 -2.9224 -2.3339 -2.3339 -2.2403 -2.2403 -2.2265 -2.2265 1.2364 1.2364 4.3517 4.3517 5.2070 5.2070 7.8949 7.8949 9.1678 9.1678 9.9995 9.9995 11.4634 11.4634 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 ( 1774 PWs) bands (ev): -4.9727 -4.9727 -2.9658 -2.9658 -2.9506 -2.9506 -2.3009 -2.3009 -2.2701 -2.2701 -2.2394 -2.2394 2.4929 2.4929 4.5205 4.5205 5.0594 5.0594 7.5896 7.5896 9.7374 9.7374 11.0704 11.0704 11.6167 11.6167 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 ( 1759 PWs) bands (ev): -5.0482 -5.0482 -2.9758 -2.9758 -2.9560 -2.9560 -2.3106 -2.3106 -2.2711 -2.2711 -2.2458 -2.2458 2.7019 2.7019 4.4678 4.4678 5.4976 5.4976 7.7741 7.7741 10.0358 10.0358 10.5465 10.5465 11.3153 11.3153 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 0.7668 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1756 PWs) bands (ev): -4.7978 -4.7978 -2.9680 -2.9680 -2.9046 -2.9046 -2.3011 -2.3011 -2.2466 -2.2466 -2.2083 -2.2083 2.0704 2.0704 3.8863 3.8863 4.8821 4.8821 7.2359 7.2359 10.0537 10.0537 11.0499 11.0499 11.3406 11.3406 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 ( 1759 PWs) bands (ev): -4.6535 -4.6535 -2.9732 -2.9732 -2.8547 -2.8547 -2.3084 -2.3084 -2.2333 -2.2333 -2.1412 -2.1412 1.6494 1.6494 3.6037 3.6037 4.4290 4.4290 7.4546 7.4546 9.5420 9.5420 11.3981 11.3981 11.9545 11.9545 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 ( 1761 PWs) bands (ev): -4.7078 -4.7078 -2.9742 -2.9742 -2.9294 -2.9294 -2.3200 -2.3200 -2.2509 -2.2509 -2.2286 -2.2286 1.5247 1.5247 4.5409 4.5409 5.0245 5.0245 7.5564 7.5564 9.4752 9.4752 10.6393 10.6393 11.2953 11.2953 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 ( 1765 PWs) bands (ev): -4.7750 -4.7750 -2.9838 -2.9838 -2.9398 -2.9398 -2.3311 -2.3311 -2.2565 -2.2565 -2.2318 -2.2318 1.7658 1.7658 4.2189 4.2189 5.4729 5.4729 8.4963 8.4963 8.9705 8.9705 9.9093 9.9093 11.3961 11.3961 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 0.9528 0.9528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1756 PWs) bands (ev): -4.7978 -4.7978 -2.9680 -2.9680 -2.9046 -2.9046 -2.3011 -2.3011 -2.2466 -2.2466 -2.2083 -2.2083 2.0704 2.0704 3.8863 3.8863 4.8821 4.8821 7.2359 7.2359 10.0537 10.0537 11.0499 11.0499 11.3406 11.3406 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 ( 1748 PWs) bands (ev): -4.7636 -4.7636 -2.9585 -2.9585 -2.8330 -2.8330 -2.2843 -2.2843 -2.2185 -2.2185 -2.1250 -2.1250 2.0940 2.0940 3.7609 3.7609 4.3064 4.3064 5.9127 5.9127 10.5289 10.5289 11.8423 11.8423 12.3273 12.3273 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 ( 1754 PWs) bands (ev): -4.7025 -4.7025 -2.9611 -2.9611 -2.7833 -2.7833 -2.2892 -2.2892 -2.2150 -2.2150 -2.0019 -2.0019 2.1451 2.1451 3.2477 3.2477 3.5955 3.5955 6.2504 6.2504 10.7662 10.7662 11.2438 11.2438 13.1342 13.1342 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 ( 1755 PWs) bands (ev): -4.6545 -4.6545 -2.9684 -2.9684 -2.7916 -2.7916 -2.2992 -2.2992 -2.2236 -2.2236 -2.0079 -2.0079 2.1593 2.1593 2.7921 2.7921 3.6937 3.6937 7.1377 7.1377 10.1264 10.1264 11.7098 11.7098 12.4002 12.4002 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 ( 1759 PWs) bands (ev): -4.6535 -4.6535 -2.9732 -2.9732 -2.8547 -2.8547 -2.3084 -2.3084 -2.2333 -2.2333 -2.1412 -2.1412 1.6494 1.6494 3.6037 3.6037 4.4290 4.4290 7.4546 7.4546 9.5420 9.5420 11.3981 11.3981 11.9545 11.9545 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 ( 1753 PWs) bands (ev): -4.6087 -4.6087 -2.9826 -2.9826 -2.9224 -2.9224 -2.3339 -2.3339 -2.2403 -2.2403 -2.2265 -2.2265 1.2364 1.2364 4.3517 4.3517 5.2070 5.2070 7.8949 7.8949 9.1678 9.1678 9.9995 9.9995 11.4634 11.4634 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 ( 1759 PWs) bands (ev): -4.6535 -4.6535 -2.9732 -2.9732 -2.8547 -2.8547 -2.3084 -2.3084 -2.2333 -2.2333 -2.1412 -2.1412 1.6494 1.6494 3.6037 3.6037 4.4290 4.4290 7.4546 7.4546 9.5420 9.5420 11.3981 11.3981 11.9545 11.9545 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 ( 1754 PWs) bands (ev): -4.7025 -4.7025 -2.9611 -2.9611 -2.7833 -2.7833 -2.2892 -2.2892 -2.2150 -2.2150 -2.0019 -2.0019 2.1451 2.1451 3.2477 3.2477 3.5955 3.5955 6.2504 6.2504 10.7662 10.7662 11.2438 11.2438 13.1342 13.1342 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 ( 1738 PWs) bands (ev): -4.7222 -4.7222 -2.9564 -2.9564 -2.7550 -2.7550 -2.2846 -2.2846 -2.2029 -2.2029 -1.9260 -1.9260 2.2562 2.2562 2.8836 2.8836 4.0196 4.0196 5.3154 5.3154 10.3640 10.3640 12.7876 12.7877 13.3873 13.3875 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 ( 1745 PWs) bands (ev): -4.6538 -4.6538 -2.9681 -2.9681 -2.8180 -2.8180 -2.3020 -2.3020 -2.2224 -2.2224 -2.0794 -2.0794 1.7635 1.7635 3.1607 3.1607 4.5139 4.5139 6.5242 6.5242 10.6211 10.6211 11.3960 11.3960 12.4399 12.4399 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 ( 1759 PWs) bands (ev): -4.6535 -4.6535 -2.9732 -2.9732 -2.8547 -2.8547 -2.3084 -2.3084 -2.2333 -2.2333 -2.1412 -2.1412 1.6494 1.6494 3.6037 3.6037 4.4290 4.4290 7.4546 7.4546 9.5420 9.5420 11.3981 11.3981 11.9545 11.9545 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 ( 1772 PWs) bands (ev): -4.6536 -4.6536 -2.9791 -2.9791 -2.8703 -2.8703 -2.3210 -2.3210 -2.2345 -2.2345 -2.1592 -2.1592 1.7338 1.7338 3.2398 3.2398 5.0379 5.0379 7.4456 7.4456 10.0237 10.0238 10.4818 10.4818 11.9714 11.9714 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 ( 1755 PWs) bands (ev): -4.6545 -4.6545 -2.9684 -2.9684 -2.7916 -2.7916 -2.2992 -2.2992 -2.2236 -2.2236 -2.0079 -2.0079 2.1593 2.1593 2.7921 2.7921 3.6937 3.6937 7.1377 7.1377 10.1264 10.1264 11.7098 11.7098 12.4002 12.4002 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 5.5138 ev ! total energy = -128.94039987 Ry Harris-Foulkes estimate = -128.94039988 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.84587723 Ry hartree contribution = 32.34858350 Ry xc contribution = -39.35781926 Ry ewald contribution = -81.08520315 Ry smearing contrib. (-TS) = -0.00008374 Ry convergence has been achieved in 7 iterations Writing output data file CdTe.save init_run : 0.72s CPU 0.90s WALL ( 1 calls) electrons : 13.10s CPU 14.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.42s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 9.79s CPU 10.76s WALL ( 8 calls) sum_band : 2.61s CPU 2.63s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.06s CPU 0.05s WALL ( 8 calls) newd : 0.65s CPU 0.69s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 748 calls) cegterg : 9.47s CPU 9.61s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.70s WALL ( 352 calls) addusdens : 0.70s CPU 0.70s WALL ( 8 calls) Called by *egterg: h_psi : 5.50s CPU 5.61s WALL ( 1514 calls) s_psi : 0.29s CPU 0.24s WALL ( 1514 calls) g_psi : 0.00s CPU 0.01s WALL ( 1118 calls) cdiaghg : 3.41s CPU 3.40s WALL ( 1426 calls) cegterg:over : 0.23s CPU 0.23s WALL ( 1118 calls) cegterg:upda : 0.12s CPU 0.17s WALL ( 1118 calls) cegterg:last : 0.05s CPU 0.07s WALL ( 353 calls) cdiaghg:chol : 0.20s CPU 0.18s WALL ( 1426 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1426 calls) cdiaghg:para : 0.26s CPU 0.24s WALL ( 2852 calls) Called by h_psi: h_psi:vloc : 5.00s CPU 5.06s WALL ( 1514 calls) h_psi:vnl : 0.50s CPU 0.55s WALL ( 1514 calls) add_vuspsi : 0.28s CPU 0.32s WALL ( 1514 calls) General routines calbec : 0.28s CPU 0.30s WALL ( 1866 calls) fft : 0.12s CPU 0.11s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 5.04s CPU 5.16s WALL ( 122792 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 2.46s CPU 2.58s WALL ( 123098 calls) PWSCF : 16.36s CPU 20.06s WALL This run was terminated on: 16:54: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=