Program PWSCF v.5.1.1 starts on 25Aug2015 at 20:18: 8 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 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 17 5 611 319 54 Max 27 18 6 614 327 57 Sum 1261 823 253 29363 15473 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.1230 a.u. unit-cell volume = 378.9945 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.122991 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: /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 PseudoPot. # 2 for Zn read from file: /home/autes/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) 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: 29363 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15473 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 26) NL pseudopotentials 0.04 Mb ( 40, 68) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 612) G-vector shells 0.00 Mb ( 234) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 80, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.25 Mb ( 2025, 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 52.9 secs per-process dynamical memory: 29.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 63.1 secs total energy = -176.93337506 Ry Harris-Foulkes estimate = -176.93965777 Ry estimated scf accuracy < 0.02535846 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 2.0 total cpu time spent up to now is 66.1 secs total energy = -176.93508215 Ry Harris-Foulkes estimate = -176.93559719 Ry estimated scf accuracy < 0.00634276 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 1.1 total cpu time spent up to now is 68.5 secs total energy = -176.93523610 Ry Harris-Foulkes estimate = -176.93527891 Ry estimated scf accuracy < 0.00189739 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 2.9 total cpu time spent up to now is 71.3 secs total energy = -176.93537414 Ry Harris-Foulkes estimate = -176.93537653 Ry estimated scf accuracy < 0.00007799 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.33E-07, avg # of iterations = 3.3 total cpu time spent up to now is 74.5 secs total energy = -176.93539270 Ry Harris-Foulkes estimate = -176.93539359 Ry estimated scf accuracy < 0.00000882 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-08, avg # of iterations = 2.5 total cpu time spent up to now is 77.2 secs total energy = -176.93539329 Ry Harris-Foulkes estimate = -176.93539348 Ry estimated scf accuracy < 0.00000268 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 80.0 secs total energy = -176.93539381 Ry Harris-Foulkes estimate = -176.93539392 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.2 total cpu time spent up to now is 82.8 secs total energy = -176.93539388 Ry Harris-Foulkes estimate = -176.93539387 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.95E-11, avg # of iterations = 3.0 total cpu time spent up to now is 86.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -6.3405 -6.3405 -1.5156 -1.5156 -1.5156 -1.5156 -1.2827 -1.2827 -1.0674 -1.0674 -1.0674 -1.0674 4.9106 4.9106 5.8007 5.8007 5.8007 5.8007 6.8190 6.8190 9.8179 9.8179 9.9413 9.9413 9.9413 9.9413 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 ( 1934 PWs) bands (ev): -6.1996 -6.1996 -1.5203 -1.5000 -1.5000 -1.4998 -1.2688 -1.2688 -1.0731 -1.0722 -1.0722 -1.0494 3.8071 3.8071 5.0604 5.0604 5.5676 5.5747 7.6929 7.6929 10.1731 10.1731 10.2290 10.2290 10.2765 10.2866 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 ( 1928 PWs) bands (ev): -5.8435 -5.8435 -1.5127 -1.4870 -1.4376 -1.4376 -1.2267 -1.2267 -1.0690 -1.0690 -1.0590 -1.0291 1.8900 1.8900 4.6281 4.6281 5.1518 5.1598 7.5799 7.5799 10.5625 10.5625 10.6541 10.6657 11.9738 11.9738 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 ( 1931 PWs) bands (ev): -5.5036 -5.5036 -1.4999 -1.4885 -1.3391 -1.3391 -1.1890 -1.1890 -1.0336 -1.0203 -0.9577 -0.9577 0.4959 0.4959 4.3646 4.3646 4.8820 4.8854 7.3365 7.3365 10.5480 10.5480 10.6111 10.6152 13.1061 13.1061 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 ( 1934 PWs) bands (ev): -6.1996 -6.1996 -1.5203 -1.5000 -1.5000 -1.4998 -1.2688 -1.2688 -1.0731 -1.0722 -1.0722 -1.0494 3.8071 3.8071 5.0604 5.0604 5.5676 5.5747 7.6929 7.6929 10.1731 10.1731 10.2290 10.2290 10.2765 10.2866 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 ( 1944 PWs) bands (ev): -6.1522 -6.1522 -1.5133 -1.5133 -1.4903 -1.4903 -1.2644 -1.2644 -1.0792 -1.0792 -1.0535 -1.0535 3.8117 3.8117 4.7349 4.7349 5.1577 5.1577 8.2746 8.2746 9.2306 9.2306 10.8127 10.8127 10.8529 10.8529 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 ( 1942 PWs) bands (ev): -5.8649 -5.8648 -1.5093 -1.4781 -1.4722 -1.4403 -1.2320 -1.2311 -1.0901 -1.0679 -1.0520 -1.0279 2.3435 2.4245 4.1508 4.3293 4.6665 4.6885 8.3704 8.5197 9.5824 9.5968 11.2623 11.3267 11.4907 11.4990 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 ( 1933 PWs) bands (ev): -5.5065 -5.5062 -1.4960 -1.4713 -1.3966 -1.3320 -1.1876 -1.1874 -1.0602 -1.0410 -0.9907 -0.9767 0.8884 0.9637 3.6953 3.9023 4.3297 4.3791 8.2115 8.3304 10.1453 10.1891 11.4155 11.4186 12.0393 12.0433 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): -5.3808 -5.3805 -1.4823 -1.4821 -1.3613 -1.2825 -1.1863 -1.1711 -1.0322 -1.0262 -0.9181 -0.8680 0.3663 0.4468 3.4218 3.6174 4.4154 4.4504 8.1704 8.2868 10.2792 10.2932 11.1243 11.1283 13.3671 13.4758 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 ( 1935 PWs) bands (ev): -5.6217 -5.6214 -1.4977 -1.4762 -1.4208 -1.3691 -1.2042 -1.1905 -1.0647 -1.0501 -1.0452 -0.9994 1.3145 1.4158 3.4906 3.7106 4.8000 4.8292 8.3127 8.4532 10.5641 10.5690 10.8678 10.8780 11.9693 11.9786 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 ( 1929 PWs) bands (ev): -5.9849 -5.9848 -1.5128 -1.4857 -1.4826 -1.4632 -1.2466 -1.2424 -1.0823 -1.0701 -1.0675 -1.0333 2.7524 2.8822 4.0956 4.3516 5.2496 5.2853 8.2705 8.4428 10.1062 10.1419 10.3969 10.3998 11.2220 11.2466 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 ( 1928 PWs) bands (ev): -5.8435 -5.8435 -1.5127 -1.4870 -1.4376 -1.4376 -1.2267 -1.2267 -1.0690 -1.0690 -1.0590 -1.0291 1.8900 1.8900 4.6281 4.6281 5.1518 5.1598 7.5799 7.5799 10.5625 10.5625 10.6541 10.6657 11.9738 11.9738 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 ( 1942 PWs) bands (ev): -5.8649 -5.8648 -1.5093 -1.4781 -1.4722 -1.4403 -1.2320 -1.2311 -1.0901 -1.0679 -1.0520 -1.0279 2.3435 2.4245 4.1508 4.3293 4.6665 4.6885 8.3704 8.5197 9.5824 9.5968 11.2623 11.3267 11.4907 11.4990 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 ( 1948 PWs) bands (ev): -5.6717 -5.6717 -1.4910 -1.4910 -1.4256 -1.4256 -1.2140 -1.2140 -1.0810 -1.0810 -1.0197 -1.0197 2.0306 2.0306 3.7614 3.7614 4.1689 4.1689 8.0112 8.0112 9.0015 9.0015 12.6274 12.6274 12.8348 12.8348 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 ( 1932 PWs) bands (ev): -5.3790 -5.3788 -1.4862 -1.4425 -1.4151 -1.3274 -1.1903 -1.1634 -1.0932 -1.0386 -0.9694 -0.9598 1.0663 1.1784 3.0896 3.3234 3.7494 3.8012 8.1267 8.1749 9.1304 9.2227 12.3773 12.4010 13.1820 13.1840 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 ( 1924 PWs) bands (ev): -5.2161 -5.2158 -1.4741 -1.4356 -1.3899 -1.2570 -1.1708 -1.1498 -1.0503 -1.0219 -0.8806 -0.8120 0.4818 0.6766 2.3782 2.6769 3.8345 3.8672 8.2809 8.3192 10.5600 10.8143 12.3108 12.4000 12.7355 12.7489 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 ( 1933 PWs) bands (ev): -5.3369 -5.3364 -1.4675 -1.4647 -1.3965 -1.2822 -1.1708 -1.1618 -1.0365 -1.0287 -0.9793 -0.8938 0.7838 1.0087 2.3386 2.6702 4.2745 4.2988 8.5936 8.6676 11.0287 11.3531 11.8905 11.9384 12.0933 12.2530 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 ( 1935 PWs) bands (ev): -5.6217 -5.6214 -1.4977 -1.4762 -1.4208 -1.3691 -1.2042 -1.1905 -1.0647 -1.0501 -1.0452 -0.9994 1.3145 1.4158 3.4906 3.7106 4.8000 4.8292 8.3127 8.4532 10.5641 10.5690 10.8678 10.8780 11.9693 11.9786 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 ( 1931 PWs) bands (ev): -5.5036 -5.5036 -1.4999 -1.4885 -1.3391 -1.3391 -1.1890 -1.1890 -1.0336 -1.0203 -0.9577 -0.9577 0.4959 0.4959 4.3646 4.3646 4.8820 4.8854 7.3365 7.3365 10.5480 10.5480 10.6111 10.6152 13.1061 13.1061 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 ( 1933 PWs) bands (ev): -5.5065 -5.5062 -1.4960 -1.4713 -1.3966 -1.3320 -1.1876 -1.1874 -1.0602 -1.0410 -0.9907 -0.9767 0.8884 0.9637 3.6953 3.9023 4.3297 4.3791 8.2115 8.3304 10.1453 10.1891 11.4155 11.4186 12.0393 12.0433 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 ( 1932 PWs) bands (ev): -5.3790 -5.3788 -1.4862 -1.4425 -1.4151 -1.3274 -1.1903 -1.1634 -1.0932 -1.0386 -0.9694 -0.9598 1.0663 1.1784 3.0896 3.3234 3.7494 3.8012 8.1267 8.1749 9.1304 9.2227 12.3773 12.4010 13.1820 13.1840 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 ( 1928 PWs) bands (ev): -5.2044 -5.2044 -1.4675 -1.4675 -1.3268 -1.3268 -1.1739 -1.1739 -1.0490 -1.0490 -0.9038 -0.9038 0.6777 0.6777 3.1725 3.1725 3.5669 3.5669 7.7038 7.7038 8.0980 8.0980 14.6187 14.6187 14.9704 14.9704 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 ( 1928 PWs) bands (ev): -5.1291 -5.1289 -1.4742 -1.4309 -1.3679 -1.2646 -1.1802 -1.1246 -1.0760 -1.0198 -0.8505 -0.8062 0.4156 0.5410 2.6505 2.8776 3.4439 3.4871 7.9150 7.9343 8.7507 8.8493 14.0135 14.3303 14.4837 14.5686 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 ( 1924 PWs) bands (ev): -5.2161 -5.2158 -1.4741 -1.4356 -1.3899 -1.2570 -1.1708 -1.1498 -1.0503 -1.0219 -0.8806 -0.8120 0.4818 0.6766 2.3782 2.6769 3.8345 3.8672 8.2809 8.3192 10.5600 10.8143 12.3108 12.4000 12.7355 12.7489 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): -5.3808 -5.3805 -1.4823 -1.4821 -1.3613 -1.2825 -1.1863 -1.1711 -1.0322 -1.0262 -0.9181 -0.8680 0.3663 0.4468 3.4218 3.6174 4.4154 4.4504 8.1704 8.2868 10.2792 10.2932 11.1243 11.1283 13.3671 13.4758 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 ( 1942 PWs) bands (ev): -5.8649 -5.8648 -1.5093 -1.4781 -1.4722 -1.4403 -1.2320 -1.2311 -1.0901 -1.0679 -1.0520 -1.0279 2.3435 2.4245 4.1508 4.3293 4.6665 4.6885 8.3704 8.5197 9.5824 9.5968 11.2623 11.3267 11.4907 11.4990 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): -5.9849 -5.9848 -1.5128 -1.4857 -1.4826 -1.4632 -1.2466 -1.2424 -1.0823 -1.0701 -1.0675 -1.0333 2.7524 2.8822 4.0956 4.3516 5.2496 5.2853 8.2705 8.4428 10.1062 10.1419 10.3969 10.3998 11.2220 11.2466 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 ( 1931 PWs) bands (ev): -5.5694 -5.5691 -1.4920 -1.4559 -1.4422 -1.3679 -1.1983 -1.1877 -1.0934 -1.0475 -1.0253 -0.9942 1.4887 1.6407 3.1480 3.4515 4.2031 4.3752 8.8258 9.0883 9.6702 9.7013 10.9042 10.9309 12.4890 12.6047 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 ( 1926 PWs) bands (ev): -5.2995 -5.2991 -1.4719 -1.4560 -1.3904 -1.2744 -1.1758 -1.1539 -1.0492 -1.0315 -0.9327 -0.8685 0.6247 0.7936 2.6496 2.9536 3.8144 3.9666 8.9918 9.2127 10.1063 10.1412 11.3440 11.4834 12.9892 13.0908 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 ( 1933 PWs) bands (ev): -5.5065 -5.5062 -1.4960 -1.4713 -1.3966 -1.3320 -1.1876 -1.1874 -1.0602 -1.0410 -0.9907 -0.9767 0.8884 0.9637 3.6953 3.9023 4.3297 4.3791 8.2115 8.3304 10.1453 10.1891 11.4155 11.4186 12.0393 12.0433 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 ( 1935 PWs) bands (ev): -5.6217 -5.6214 -1.4977 -1.4762 -1.4208 -1.3691 -1.2042 -1.1905 -1.0647 -1.0501 -1.0452 -0.9994 1.3145 1.4158 3.4906 3.7106 4.8000 4.8292 8.3127 8.4532 10.5641 10.5690 10.8678 10.8780 11.9693 11.9786 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 ( 1931 PWs) bands (ev): -5.5694 -5.5691 -1.4920 -1.4559 -1.4422 -1.3679 -1.1983 -1.1877 -1.0934 -1.0475 -1.0253 -0.9942 1.4887 1.6407 3.1480 3.4515 4.2031 4.3752 8.8258 9.0883 9.6702 9.7013 10.9042 10.9309 12.4890 12.6047 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 ( 1932 PWs) bands (ev): -5.3790 -5.3788 -1.4862 -1.4425 -1.4151 -1.3274 -1.1903 -1.1634 -1.0932 -1.0386 -0.9694 -0.9598 1.0663 1.1784 3.0896 3.3234 3.7494 3.8012 8.1267 8.1749 9.1304 9.2227 12.3773 12.4010 13.1820 13.1840 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 ( 1931 PWs) bands (ev): -5.1853 -5.1850 -1.4708 -1.4219 -1.3990 -1.2708 -1.1737 -1.1164 -1.0897 -1.0232 -0.8899 -0.8370 0.5831 0.7487 2.6437 3.0014 3.1668 3.3652 8.7334 8.9160 9.0996 9.1568 12.1736 12.2270 14.0374 14.1975 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): -5.1499 -5.1495 -1.4572 -1.4295 -1.3966 -1.2467 -1.1761 -1.1180 -1.0514 -1.0251 -0.8462 -0.7695 0.4671 0.7112 2.2118 2.5737 3.2577 3.3895 9.0985 9.2675 10.5460 10.8055 11.6723 11.7500 12.2924 12.3066 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 ( 1926 PWs) bands (ev): -5.2995 -5.2991 -1.4719 -1.4560 -1.3904 -1.2744 -1.1758 -1.1539 -1.0492 -1.0315 -0.9327 -0.8685 0.6247 0.7936 2.6496 2.9536 3.8144 3.9666 8.9918 9.2127 10.1063 10.1412 11.3440 11.4834 12.9892 13.0908 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): -5.3808 -5.3805 -1.4823 -1.4821 -1.3613 -1.2825 -1.1863 -1.1711 -1.0322 -1.0262 -0.9181 -0.8680 0.3663 0.4468 3.4218 3.6174 4.4154 4.4504 8.1704 8.2868 10.2792 10.2932 11.1243 11.1283 13.3671 13.4758 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 ( 1926 PWs) bands (ev): -5.2995 -5.2991 -1.4719 -1.4560 -1.3904 -1.2744 -1.1758 -1.1539 -1.0492 -1.0315 -0.9327 -0.8685 0.6247 0.7936 2.6496 2.9536 3.8144 3.9666 8.9918 9.2127 10.1063 10.1412 11.3440 11.4834 12.9892 13.0908 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 ( 1931 PWs) bands (ev): -5.1853 -5.1850 -1.4708 -1.4219 -1.3990 -1.2708 -1.1737 -1.1164 -1.0897 -1.0232 -0.8899 -0.8370 0.5831 0.7487 2.6437 3.0014 3.1668 3.3652 8.7334 8.9160 9.0996 9.1568 12.1736 12.2270 14.0374 14.1975 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 ( 1928 PWs) bands (ev): -5.1291 -5.1289 -1.4742 -1.4309 -1.3679 -1.2646 -1.1802 -1.1247 -1.0760 -1.0198 -0.8505 -0.8062 0.4156 0.5410 2.6505 2.8776 3.4439 3.4871 7.9150 7.9343 8.7507 8.8493 14.0135 14.3303 14.4837 14.5686 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 ( 1924 PWs) bands (ev): -5.2161 -5.2158 -1.4741 -1.4356 -1.3899 -1.2570 -1.1708 -1.1498 -1.0503 -1.0219 -0.8806 -0.8120 0.4818 0.6766 2.3782 2.6769 3.8345 3.8671 8.2809 8.3192 10.5600 10.8143 12.3108 12.4000 12.7355 12.7489 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 ( 1926 PWs) bands (ev): -5.2995 -5.2991 -1.4719 -1.4560 -1.3904 -1.2744 -1.1758 -1.1539 -1.0492 -1.0315 -0.9327 -0.8685 0.6247 0.7936 2.6496 2.9536 3.8144 3.9666 8.9918 9.2127 10.1063 10.1412 11.3440 11.4834 12.9892 13.0908 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 ( 1933 PWs) bands (ev): -5.3369 -5.3364 -1.4675 -1.4647 -1.3965 -1.2822 -1.1708 -1.1618 -1.0365 -1.0287 -0.9793 -0.8938 0.7838 1.0087 2.3386 2.6702 4.2745 4.2988 8.5936 8.6676 11.0287 11.3531 11.8905 11.9384 12.0933 12.2530 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): -5.1499 -5.1495 -1.4572 -1.4295 -1.3966 -1.2467 -1.1761 -1.1180 -1.0514 -1.0251 -0.8462 -0.7695 0.4671 0.7112 2.2118 2.5737 3.2577 3.3895 9.0985 9.2675 10.5460 10.8055 11.6723 11.7500 12.2924 12.3066 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 6.3179 ev ! total energy = -176.93539389 Ry Harris-Foulkes estimate = -176.93539389 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.16879751 Ry hartree contribution = 65.95464675 Ry xc contribution = -63.82856527 Ry ewald contribution = -81.89267786 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file ZnTe.save init_run : 5.55s CPU 21.57s WALL ( 1 calls) electrons : 29.95s CPU 33.56s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 2.47s WALL ( 1 calls) potinit : 0.62s CPU 2.31s WALL ( 1 calls) Called by electrons: c_bands : 23.85s CPU 24.41s WALL ( 10 calls) sum_band : 4.19s CPU 5.18s WALL ( 10 calls) v_of_rho : 0.61s CPU 1.31s WALL ( 10 calls) v_h : 0.12s CPU 0.17s WALL ( 10 calls) v_xc : 0.49s CPU 0.86s WALL ( 10 calls) newd : 1.19s CPU 1.50s WALL ( 10 calls) mix_rho : 0.36s CPU 1.34s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.09s WALL ( 924 calls) cegterg : 22.50s CPU 22.65s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.45s WALL ( 440 calls) addusdens : 0.39s CPU 0.45s WALL ( 10 calls) Called by *egterg: h_psi : 14.59s CPU 15.83s WALL ( 1579 calls) s_psi : 1.19s CPU 1.27s WALL ( 1579 calls) g_psi : 0.00s CPU 0.02s WALL ( 1095 calls) cdiaghg : 3.92s CPU 3.92s WALL ( 1491 calls) cegterg:over : 1.58s CPU 1.24s WALL ( 1095 calls) cegterg:upda : 0.03s CPU 0.16s WALL ( 1095 calls) cegterg:last : 0.01s CPU 0.08s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 12.42s CPU 12.97s WALL ( 1579 calls) h_psi:vnl : 2.16s CPU 2.83s WALL ( 1579 calls) add_vuspsi : 0.44s CPU 0.89s WALL ( 1579 calls) General routines calbec : 2.37s CPU 2.14s WALL ( 2019 calls) fft : 0.62s CPU 1.93s WALL ( 304 calls) ffts : 0.06s CPU 0.16s WALL ( 80 calls) fftw : 14.39s CPU 14.75s WALL ( 138280 calls) interpolate : 0.11s CPU 0.22s WALL ( 80 calls) Parallel routines fft_scatter : 10.68s CPU 10.79s WALL ( 138664 calls) PWSCF : 0m41.45s CPU 1m31.11s WALL This run was terminated on: 20:19:37 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=