Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17: 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 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 35 22 7 808 422 72 Max 36 23 8 811 430 74 Sum 1261 817 253 29123 15353 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.1110 a.u. unit-cell volume = 377.3137 (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 = 45.0000 Ry charge density cutoff = 276.0000 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)= 8.110965 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 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 PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Te 6.00 127.60000 Te( 1.00) Zn 12.00 65.40900 Zn( 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: 29123 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15353 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 110, 26) NL pseudopotentials 0.06 Mb ( 55, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 811) G-vector shells 0.00 Mb ( 259) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 110, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99636, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 27.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 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 = 1.15E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.1 secs total energy = -176.87605130 Ry Harris-Foulkes estimate = -176.88707235 Ry estimated scf accuracy < 0.01999558 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 7.4 secs total energy = -176.87889867 Ry Harris-Foulkes estimate = -176.88822164 Ry estimated scf accuracy < 0.01683741 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-05, avg # of iterations = 2.1 total cpu time spent up to now is 8.7 secs total energy = -176.88317533 Ry Harris-Foulkes estimate = -176.88387518 Ry estimated scf accuracy < 0.00155617 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-06, avg # of iterations = 1.9 total cpu time spent up to now is 9.8 secs total energy = -176.88357960 Ry Harris-Foulkes estimate = -176.88360661 Ry estimated scf accuracy < 0.00018779 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 2.5 total cpu time spent up to now is 11.1 secs total energy = -176.88361129 Ry Harris-Foulkes estimate = -176.88361193 Ry estimated scf accuracy < 0.00000208 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 12.6 secs total energy = -176.88361251 Ry Harris-Foulkes estimate = -176.88361255 Ry estimated scf accuracy < 0.00000022 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 13.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -5.8331 -5.8331 -1.2213 -1.2213 -1.2213 -1.2213 -0.8728 -0.8728 -0.8728 -0.8728 -0.8584 -0.8584 4.7239 4.7239 5.4664 5.4664 5.6260 5.6260 5.6260 5.6260 12.5799 12.5799 12.9112 12.9116 12.9117 12.9117 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 0.8979 0.8979 0.8978 0.8978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1934 PWs) bands (ev): -5.6760 -5.6760 -1.2289 -1.2289 -1.2236 -1.2236 -0.8894 -0.8894 -0.8732 -0.8732 -0.8567 -0.8567 3.4036 3.4036 5.0431 5.0431 5.6311 5.6311 7.1356 7.1356 11.3578 11.3578 11.5929 11.5929 11.6630 11.6630 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 0.8579 0.8579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1910 PWs) bands (ev): -5.2647 -5.2647 -1.2480 -1.2480 -1.2336 -1.2336 -0.9297 -0.9297 -0.8715 -0.8715 -0.8546 -0.8546 1.6891 1.6891 5.0768 5.0768 5.6705 5.6705 8.0983 8.0983 10.1439 10.1439 10.3139 10.3139 10.3192 10.3192 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 0.2504 0.2504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1925 PWs) bands (ev): -4.8426 -4.8426 -1.2657 -1.2657 -1.2535 -1.2535 -0.9787 -0.9787 -0.8680 -0.8680 -0.8597 -0.8597 0.6048 0.6048 5.1377 5.1377 5.7355 5.7355 8.4348 8.4348 9.4439 9.4439 9.5291 9.5291 9.5387 9.5387 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1934 PWs) bands (ev): -5.6760 -5.6760 -1.2289 -1.2289 -1.2236 -1.2236 -0.8894 -0.8894 -0.8732 -0.8732 -0.8567 -0.8567 3.4036 3.4036 5.0431 5.0431 5.6311 5.6311 7.1356 7.1356 11.3578 11.3579 11.5929 11.5929 11.6630 11.6630 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 0.8578 0.8578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1944 PWs) bands (ev): -5.6268 -5.6268 -1.2328 -1.2328 -1.2205 -1.2205 -0.8924 -0.8924 -0.8721 -0.8721 -0.8543 -0.8543 3.4947 3.4947 4.6967 4.6967 5.2299 5.2299 7.5757 7.5757 10.3071 10.3071 11.5568 11.5568 12.3368 12.3368 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 ( 1937 PWs) bands (ev): -5.3080 -5.3080 -1.2422 -1.2422 -1.2233 -1.2233 -0.9123 -0.9123 -0.8729 -0.8729 -0.8471 -0.8471 2.2495 2.2495 4.5595 4.5595 5.0996 5.0996 7.6027 7.6027 10.0117 10.0117 11.2579 11.2579 11.7799 11.7799 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 ( 1931 PWs) bands (ev): -4.8868 -4.8868 -1.2487 -1.2487 -1.2298 -1.2298 -0.9407 -0.9407 -0.8676 -0.8676 -0.8445 -0.8445 1.0247 1.0247 4.4995 4.4995 5.0050 5.0050 7.3975 7.3975 9.8648 9.8648 10.6815 10.6815 11.5454 11.5454 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 ( 1927 PWs) bands (ev): -4.7258 -4.7258 -1.2599 -1.2599 -1.2277 -1.2277 -0.9602 -0.9602 -0.8567 -0.8567 -0.8515 -0.8515 0.6522 0.6522 4.2320 4.2320 5.2192 5.2192 7.7354 7.7354 9.5451 9.5451 9.9466 9.9466 11.7389 11.7389 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 ( 1919 PWs) bands (ev): -5.0165 -5.0165 -1.2589 -1.2589 -1.2262 -1.2262 -0.9438 -0.9438 -0.8673 -0.8673 -0.8454 -0.8454 1.3371 1.3371 4.1071 4.1071 5.5765 5.5765 8.4778 8.4778 9.2753 9.2753 9.7740 9.7740 11.8535 11.8535 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1929 PWs) bands (ev): -5.4357 -5.4357 -1.2420 -1.2420 -1.2239 -1.2239 -0.9115 -0.9115 -0.8725 -0.8725 -0.8514 -0.8514 2.5146 2.5146 4.4718 4.4718 5.6790 5.6790 8.1517 8.1517 10.0731 10.0731 10.3791 10.3791 11.6323 11.6323 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 0.1513 0.1513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1910 PWs) bands (ev): -5.2647 -5.2647 -1.2480 -1.2480 -1.2336 -1.2336 -0.9297 -0.9297 -0.8715 -0.8715 -0.8546 -0.8546 1.6891 1.6891 5.0768 5.0768 5.6705 5.6705 8.0983 8.0983 10.1439 10.1439 10.3139 10.3139 10.3192 10.3192 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 0.2504 0.2504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1937 PWs) bands (ev): -5.3080 -5.3080 -1.2422 -1.2422 -1.2233 -1.2233 -0.9123 -0.9123 -0.8729 -0.8729 -0.8471 -0.8471 2.2495 2.2495 4.5595 4.5595 5.0996 5.0996 7.6027 7.6027 10.0117 10.0117 11.2579 11.2579 11.7799 11.7799 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 ( 1940 PWs) bands (ev): -5.1250 -5.1250 -1.2193 -1.2193 -1.2184 -1.2184 -0.8865 -0.8865 -0.8742 -0.8742 -0.8352 -0.8352 2.3877 2.3877 4.0128 4.0128 4.4909 4.4909 6.0339 6.0339 10.4285 10.4285 11.7994 11.7994 12.9927 12.9927 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 ( 1928 PWs) bands (ev): -4.8205 -4.8205 -1.2242 -1.2242 -1.1753 -1.1753 -0.8873 -0.8873 -0.8461 -0.8461 -0.8149 -0.8149 1.6931 1.6931 3.5586 3.5586 4.1919 4.1919 5.6688 5.6688 10.5607 10.5607 12.4177 12.4177 12.7081 12.7081 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 0.2738 0.2738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1916 PWs) bands (ev): -4.6214 -4.6214 -1.2396 -1.2396 -1.1571 -1.1571 -0.9128 -0.9128 -0.8385 -0.8385 -0.7822 -0.7822 1.2186 1.2186 2.8157 2.8157 4.4311 4.4311 6.3237 6.3237 11.0987 11.0987 11.5454 11.5454 12.9247 12.9247 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 ( 1927 PWs) bands (ev): -4.7187 -4.7187 -1.2569 -1.2569 -1.1925 -1.1925 -0.9407 -0.9407 -0.8506 -0.8506 -0.8187 -0.8187 1.2336 1.2336 2.9204 2.9204 5.0267 5.0267 7.2711 7.2711 10.3830 10.3830 10.6363 10.6363 12.7163 12.7163 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 ( 1919 PWs) bands (ev): -5.0165 -5.0165 -1.2589 -1.2589 -1.2262 -1.2262 -0.9438 -0.9438 -0.8673 -0.8673 -0.8454 -0.8454 1.3371 1.3371 4.1071 4.1071 5.5765 5.5765 8.4778 8.4778 9.2753 9.2753 9.7740 9.7740 11.8535 11.8535 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1925 PWs) bands (ev): -4.8426 -4.8426 -1.2657 -1.2657 -1.2535 -1.2535 -0.9787 -0.9787 -0.8680 -0.8680 -0.8597 -0.8597 0.6048 0.6048 5.1377 5.1377 5.7355 5.7355 8.4348 8.4348 9.4439 9.4439 9.5291 9.5291 9.5387 9.5387 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1931 PWs) bands (ev): -4.8868 -4.8868 -1.2487 -1.2487 -1.2298 -1.2298 -0.9407 -0.9407 -0.8676 -0.8676 -0.8445 -0.8445 1.0247 1.0247 4.4995 4.4995 5.0050 5.0050 7.3975 7.3975 9.8648 9.8648 10.6815 10.6815 11.5454 11.5454 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 ( 1928 PWs) bands (ev): -4.8205 -4.8205 -1.2242 -1.2242 -1.1753 -1.1753 -0.8873 -0.8873 -0.8461 -0.8461 -0.8149 -0.8149 1.6931 1.6931 3.5586 3.5586 4.1919 4.1919 5.6688 5.6688 10.5607 10.5607 12.4177 12.4177 12.7081 12.7081 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 0.2738 0.2738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1928 PWs) bands (ev): -4.6918 -4.6918 -1.2167 -1.2167 -1.1160 -1.1160 -0.8761 -0.8761 -0.8129 -0.8129 -0.7273 -0.7273 1.7628 1.7628 3.5543 3.5543 3.9910 3.9910 4.1050 4.1050 9.8458 9.8458 13.8314 13.8314 14.3256 14.3256 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 ( 1920 PWs) bands (ev): -4.6036 -4.6036 -1.2224 -1.2224 -1.1077 -1.1077 -0.8858 -0.8858 -0.8181 -0.8181 -0.6849 -0.6849 1.7855 1.7855 2.4696 2.4696 3.8828 3.8828 5.0919 5.0919 10.3213 10.3213 13.1899 13.1899 13.7733 13.7733 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 ( 1916 PWs) bands (ev): -4.6214 -4.6214 -1.2396 -1.2396 -1.1571 -1.1571 -0.9128 -0.9128 -0.8385 -0.8385 -0.7822 -0.7822 1.2186 1.2186 2.8157 2.8157 4.4311 4.4311 6.3237 6.3237 11.0987 11.0987 11.5454 11.5454 12.9247 12.9248 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 ( 1927 PWs) bands (ev): -4.7258 -4.7258 -1.2599 -1.2599 -1.2277 -1.2277 -0.9602 -0.9602 -0.8567 -0.8567 -0.8515 -0.8515 0.6522 0.6522 4.2320 4.2320 5.2192 5.2192 7.7354 7.7354 9.5451 9.5451 9.9466 9.9466 11.7389 11.7389 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 ( 1937 PWs) bands (ev): -5.3080 -5.3080 -1.2422 -1.2422 -1.2233 -1.2233 -0.9123 -0.9123 -0.8729 -0.8729 -0.8471 -0.8471 2.2495 2.2495 4.5595 4.5595 5.0996 5.0996 7.6027 7.6027 10.0117 10.0117 11.2579 11.2579 11.7799 11.7799 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 ( 1929 PWs) bands (ev): -5.4357 -5.4357 -1.2420 -1.2420 -1.2239 -1.2239 -0.9115 -0.9115 -0.8725 -0.8725 -0.8514 -0.8514 2.5146 2.5146 4.4718 4.4718 5.6790 5.6790 8.1517 8.1517 10.0731 10.0731 10.3791 10.3791 11.6323 11.6323 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 0.1513 0.1513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1927 PWs) bands (ev): -4.9883 -4.9883 -1.2419 -1.2419 -1.2131 -1.2131 -0.9188 -0.9188 -0.8674 -0.8674 -0.8332 -0.8332 1.7027 1.7027 3.7255 3.7255 4.8375 4.8375 7.1310 7.1310 10.3670 10.3670 11.2805 11.2805 11.5932 11.5932 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 ( 1916 PWs) bands (ev): -4.6879 -4.6879 -1.2477 -1.2477 -1.1834 -1.1834 -0.9254 -0.9254 -0.8520 -0.8520 -0.8109 -0.8109 1.1173 1.1173 3.3610 3.3610 4.2495 4.2495 7.4260 7.4260 9.6602 9.6602 11.8428 11.8428 12.5219 12.5219 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 ( 1931 PWs) bands (ev): -4.8868 -4.8868 -1.2487 -1.2487 -1.2298 -1.2298 -0.9407 -0.9407 -0.8676 -0.8676 -0.8445 -0.8445 1.0247 1.0247 4.4995 4.4995 5.0050 5.0050 7.3975 7.3975 9.8648 9.8648 10.6815 10.6815 11.5454 11.5454 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 ( 1919 PWs) bands (ev): -5.0165 -5.0165 -1.2589 -1.2589 -1.2262 -1.2262 -0.9438 -0.9438 -0.8673 -0.8673 -0.8454 -0.8454 1.3371 1.3371 4.1071 4.1071 5.5765 5.5765 8.4778 8.4778 9.2753 9.2753 9.7740 9.7740 11.8535 11.8535 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1927 PWs) bands (ev): -4.9883 -4.9883 -1.2419 -1.2419 -1.2131 -1.2131 -0.9188 -0.9188 -0.8674 -0.8674 -0.8332 -0.8332 1.7027 1.7027 3.7255 3.7255 4.8375 4.8375 7.1310 7.1310 10.3670 10.3670 11.2805 11.2805 11.5932 11.5932 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 ( 1928 PWs) bands (ev): -4.8205 -4.8205 -1.2242 -1.2242 -1.1753 -1.1753 -0.8873 -0.8873 -0.8461 -0.8461 -0.8149 -0.8149 1.6931 1.6931 3.5586 3.5586 4.1919 4.1919 5.6688 5.6688 10.5607 10.5607 12.4177 12.4177 12.7081 12.7081 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 0.2738 0.2738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1917 PWs) bands (ev): -4.6318 -4.6318 -1.2293 -1.2293 -1.1312 -1.1312 -0.8940 -0.8940 -0.8319 -0.8319 -0.7384 -0.7384 1.6806 1.6806 2.8982 2.8982 3.3236 3.3236 6.1728 6.1728 10.8635 10.8635 11.4897 11.4897 14.0230 14.0230 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 ( 1921 PWs) bands (ev): -4.5708 -4.5708 -1.2412 -1.2412 -1.1349 -1.1349 -0.9099 -0.9099 -0.8388 -0.8388 -0.7321 -0.7321 1.6528 1.6528 2.3904 2.3904 3.4161 3.4161 7.1503 7.1503 10.2542 10.2542 12.1435 12.1435 13.1223 13.1223 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 ( 1916 PWs) bands (ev): -4.6879 -4.6879 -1.2477 -1.2477 -1.1834 -1.1834 -0.9254 -0.9254 -0.8520 -0.8520 -0.8109 -0.8109 1.1173 1.1173 3.3610 3.3610 4.2495 4.2495 7.4260 7.4260 9.6602 9.6602 11.8428 11.8428 12.5219 12.5219 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 ( 1927 PWs) bands (ev): -4.7258 -4.7258 -1.2599 -1.2599 -1.2277 -1.2277 -0.9602 -0.9602 -0.8567 -0.8567 -0.8515 -0.8515 0.6522 0.6522 4.2320 4.2320 5.2192 5.2192 7.7354 7.7354 9.5451 9.5451 9.9466 9.9466 11.7389 11.7389 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 ( 1916 PWs) bands (ev): -4.6879 -4.6879 -1.2477 -1.2477 -1.1834 -1.1834 -0.9254 -0.9254 -0.8520 -0.8520 -0.8109 -0.8109 1.1173 1.1173 3.3610 3.3610 4.2495 4.2495 7.4260 7.4260 9.6602 9.6602 11.8428 11.8428 12.5219 12.5219 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 ( 1917 PWs) bands (ev): -4.6318 -4.6318 -1.2293 -1.2293 -1.1312 -1.1312 -0.8940 -0.8940 -0.8319 -0.8319 -0.7384 -0.7384 1.6806 1.6806 2.8982 2.8982 3.3236 3.3236 6.1728 6.1728 10.8635 10.8635 11.4897 11.4897 14.0230 14.0230 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 ( 1920 PWs) bands (ev): -4.6036 -4.6036 -1.2224 -1.2224 -1.1077 -1.1077 -0.8858 -0.8858 -0.8181 -0.8181 -0.6849 -0.6849 1.7855 1.7855 2.4696 2.4696 3.8828 3.8828 5.0919 5.0919 10.3213 10.3213 13.1899 13.1899 13.7733 13.7733 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 ( 1916 PWs) bands (ev): -4.6214 -4.6214 -1.2396 -1.2396 -1.1571 -1.1571 -0.9128 -0.9128 -0.8385 -0.8385 -0.7822 -0.7822 1.2186 1.2186 2.8157 2.8157 4.4311 4.4311 6.3237 6.3237 11.0987 11.0987 11.5454 11.5454 12.9247 12.9247 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 ( 1916 PWs) bands (ev): -4.6879 -4.6879 -1.2477 -1.2477 -1.1834 -1.1834 -0.9254 -0.9254 -0.8520 -0.8520 -0.8109 -0.8109 1.1173 1.1173 3.3610 3.3610 4.2495 4.2495 7.4260 7.4260 9.6602 9.6602 11.8428 11.8428 12.5219 12.5219 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 ( 1927 PWs) bands (ev): -4.7187 -4.7187 -1.2569 -1.2569 -1.1925 -1.1925 -0.9407 -0.9407 -0.8506 -0.8506 -0.8187 -0.8187 1.2336 1.2336 2.9204 2.9204 5.0267 5.0267 7.2711 7.2711 10.3830 10.3830 10.6363 10.6363 12.7163 12.7163 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 ( 1921 PWs) bands (ev): -4.5708 -4.5708 -1.2412 -1.2412 -1.1349 -1.1349 -0.9099 -0.9099 -0.8388 -0.8388 -0.7321 -0.7321 1.6528 1.6528 2.3904 2.3904 3.4161 3.4161 7.1503 7.1503 10.2542 10.2542 12.1435 12.1435 13.1223 13.1223 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 5.6556 ev ! total energy = -176.88361255 Ry Harris-Foulkes estimate = -176.88361256 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -90.10621001 Ry hartree contribution = 62.51531913 Ry xc contribution = -63.66551368 Ry ewald contribution = -85.62704320 Ry smearing contrib. (-TS) = -0.00016480 Ry convergence has been achieved in 7 iterations Writing output data file ZnTe.save init_run : 0.95s CPU 1.00s WALL ( 1 calls) electrons : 10.30s CPU 10.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.37s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.12s CPU 8.41s WALL ( 8 calls) sum_band : 1.89s CPU 1.91s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.28s CPU 0.29s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 748 calls) cegterg : 7.73s CPU 7.90s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.70s WALL ( 352 calls) addusdens : 0.17s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 4.76s CPU 4.85s WALL ( 1280 calls) s_psi : 0.18s CPU 0.22s WALL ( 1280 calls) g_psi : 0.00s CPU 0.01s WALL ( 884 calls) cdiaghg : 2.52s CPU 2.58s WALL ( 1192 calls) cegterg:over : 0.24s CPU 0.18s WALL ( 884 calls) cegterg:upda : 0.12s CPU 0.14s WALL ( 884 calls) cegterg:last : 0.06s CPU 0.07s WALL ( 352 calls) cdiaghg:chol : 0.14s CPU 0.16s WALL ( 1192 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1192 calls) cdiaghg:para : 0.19s CPU 0.19s WALL ( 2384 calls) Called by h_psi: h_psi:vloc : 4.26s CPU 4.35s WALL ( 1280 calls) h_psi:vnl : 0.50s CPU 0.50s WALL ( 1280 calls) add_vuspsi : 0.31s CPU 0.29s WALL ( 1280 calls) General routines calbec : 0.26s CPU 0.27s WALL ( 1632 calls) fft : 0.06s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 4.77s CPU 4.84s WALL ( 111232 calls) interpolate : 0.01s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.47s CPU 2.48s WALL ( 111538 calls) PWSCF : 13.80s CPU 16.04s WALL This run was terminated on: 21:17:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=