Program PWSCF v.5.1.1 starts on 25Aug2015 at 22: 9:45 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.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 22 17 5 478 322 55 Max 23 18 6 481 334 58 Sum 1069 835 253 23049 15665 2685 bravais-lattice index = 14 lattice parameter (alat) = 8.0955 a.u. unit-cell volume = 375.1621 (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 = 46.0000 Ry charge density cutoff = 237.0000 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)= 8.095518 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 I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 I 7.00 126.90450 I( 1.00) Cu 11.00 63.54600 Cu( 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: 23049 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15665 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 26) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 481) G-vector shells 0.00 Mb ( 186) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 88, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 17.99969, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 52.7 secs per-process dynamical memory: 28.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 2.1 total cpu time spent up to now is 62.9 secs total energy = -156.13314680 Ry Harris-Foulkes estimate = -156.14716162 Ry estimated scf accuracy < 0.03393008 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 66.0 secs total energy = -156.13974986 Ry Harris-Foulkes estimate = -156.14203815 Ry estimated scf accuracy < 0.00872067 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.84E-05, avg # of iterations = 2.1 total cpu time spent up to now is 69.1 secs total energy = -156.14053295 Ry Harris-Foulkes estimate = -156.14080703 Ry estimated scf accuracy < 0.00174642 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.70E-06, avg # of iterations = 2.0 total cpu time spent up to now is 71.6 secs total energy = -156.14066074 Ry Harris-Foulkes estimate = -156.14065092 Ry estimated scf accuracy < 0.00006305 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 2.5 total cpu time spent up to now is 74.1 secs total energy = -156.14066743 Ry Harris-Foulkes estimate = -156.14066613 Ry estimated scf accuracy < 0.00000628 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 2.4 total cpu time spent up to now is 77.2 secs total energy = -156.14066838 Ry Harris-Foulkes estimate = -156.14066981 Ry estimated scf accuracy < 0.00000254 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 79.7 secs total energy = -156.14066883 Ry Harris-Foulkes estimate = -156.14066882 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-10, avg # of iterations = 2.8 total cpu time spent up to now is 82.5 secs total energy = -156.14066882 Ry Harris-Foulkes estimate = -156.14066884 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-10, avg # of iterations = 1.7 total cpu time spent up to now is 84.9 secs total energy = -156.14066882 Ry Harris-Foulkes estimate = -156.14066883 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.08E-11, avg # of iterations = 2.3 total cpu time spent up to now is 87.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev): -8.1955 -8.1955 1.7421 1.7421 2.3316 2.3316 2.3316 2.3316 3.9955 3.9955 3.9955 3.9955 5.5817 5.5817 6.0051 6.0051 6.0051 6.0051 6.9646 6.9646 10.6551 10.6551 10.7326 10.7326 10.7326 10.7326 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 ( 1988 PWs) bands (ev): -8.1013 -8.1013 1.5429 1.5429 2.1570 2.1570 2.3301 2.3508 3.9661 3.9757 3.9757 4.0245 5.1171 5.1171 5.5990 5.5990 5.8152 5.8619 7.7762 7.7762 10.6455 10.6455 10.9543 10.9543 11.0113 11.0232 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 ( 1979 PWs) bands (ev): -7.8733 -7.8733 0.8386 0.8386 2.0396 2.0396 2.3415 2.3690 3.9410 3.9410 3.9730 4.0589 4.4728 4.4728 5.3149 5.3149 5.4684 5.5361 8.0985 8.0985 11.2756 11.2756 11.3314 11.3449 11.7102 11.7102 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 ( 1973 PWs) bands (ev): -7.6704 -7.6704 0.2266 0.2266 2.0128 2.0128 2.3549 2.3676 3.9026 3.9026 4.0393 4.0852 4.1904 4.1904 5.1146 5.1146 5.2266 5.2635 7.9958 7.9958 11.2545 11.2545 11.2816 11.2866 13.0996 13.0996 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 ( 1988 PWs) bands (ev): -8.1013 -8.1013 1.5429 1.5429 2.1570 2.1570 2.3301 2.3508 3.9661 3.9757 3.9757 4.0245 5.1171 5.1171 5.5990 5.5990 5.8152 5.8619 7.7762 7.7762 10.6455 10.6455 10.9543 10.9543 11.0113 11.0232 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 ( 1981 PWs) bands (ev): -8.0699 -8.0699 1.5025 1.5025 2.1145 2.1145 2.3226 2.3226 3.9426 3.9426 4.0185 4.0185 5.1870 5.1870 5.3985 5.3985 5.5860 5.5860 8.1988 8.1988 9.9147 9.9147 11.4211 11.4211 11.4501 11.4501 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 ( 1973 PWs) bands (ev): -7.8856 -7.8852 0.9862 1.0477 1.9429 2.0236 2.2954 2.3181 3.9055 3.9136 4.0087 4.0528 4.6313 4.6389 5.1078 5.1414 5.2510 5.3055 8.7250 8.8186 9.9970 10.0129 11.6575 11.7245 11.9999 12.0057 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 ( 1977 PWs) bands (ev): -7.6698 -7.6686 0.3940 0.4786 1.8161 1.9418 2.2603 2.2862 3.8724 3.9160 4.0270 4.0718 4.2182 4.2433 4.9250 4.9414 4.9767 5.0221 8.6731 8.7755 10.6692 10.7163 11.9387 11.9508 12.1730 12.2045 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 ( 1976 PWs) bands (ev): -7.5981 -7.5966 0.2132 0.3109 1.7310 1.8817 2.2663 2.2761 3.8334 3.9080 4.0623 4.0762 4.1179 4.1944 4.7682 4.7804 5.0186 5.0581 8.6496 8.7593 10.7871 10.7971 11.7229 11.7301 13.1980 13.2195 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 ( 1976 PWs) bands (ev): -7.7377 -7.7366 0.5749 0.6853 1.7656 1.9293 2.2929 2.2987 3.9020 3.9027 4.0191 4.0690 4.3132 4.3556 4.7822 4.8179 5.2968 5.3513 8.7306 8.8597 11.0382 11.0562 11.5498 11.5661 11.8370 11.8611 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 ( 1965 PWs) bands (ev): -7.9618 -7.9614 1.1631 1.2477 1.9515 2.0682 2.3137 2.3292 3.9223 3.9551 3.9819 4.0459 4.7740 4.7978 5.0638 5.1451 5.6228 5.6665 8.4603 8.5698 10.4954 10.5446 11.1797 11.1901 11.5338 11.5366 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 ( 1979 PWs) bands (ev): -7.8733 -7.8733 0.8386 0.8386 2.0396 2.0396 2.3415 2.3690 3.9410 3.9410 3.9730 4.0589 4.4728 4.4728 5.3149 5.3149 5.4684 5.5361 8.0985 8.0985 11.2756 11.2756 11.3314 11.3449 11.7102 11.7102 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 ( 1973 PWs) bands (ev): -7.8856 -7.8852 0.9862 1.0477 1.9429 2.0236 2.2953 2.3181 3.9055 3.9136 4.0087 4.0528 4.6313 4.6389 5.1078 5.1414 5.2510 5.3055 8.7250 8.8186 9.9970 10.0129 11.6575 11.7245 11.9999 12.0057 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 ( 1980 PWs) bands (ev): -7.7649 -7.7649 0.7911 0.7911 1.9197 1.9197 2.3071 2.3071 3.8593 3.8593 4.0509 4.0509 4.6450 4.6450 4.7618 4.7618 4.8977 4.8977 8.9285 8.9285 9.2111 9.2111 12.8488 12.8488 13.1547 13.1547 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 ( 1983 PWs) bands (ev): -7.5925 -7.5912 0.4176 0.5105 1.7142 1.8412 2.2288 2.2443 3.8384 3.8771 4.0324 4.0656 4.2596 4.2805 4.5385 4.6202 4.6824 4.6952 8.9046 8.9221 9.5321 9.6456 12.5228 12.5475 13.5103 13.5173 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 ( 1974 PWs) bands (ev): -7.5013 -7.4989 0.3241 0.5572 1.2675 1.5686 2.1858 2.2016 3.7617 3.8975 4.0042 4.0794 4.1473 4.1601 4.3935 4.5010 4.6839 4.7506 9.0019 9.0411 10.5882 10.8373 12.5964 12.7490 13.1008 13.1266 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 ( 1971 PWs) bands (ev): -7.5701 -7.5678 0.4401 0.7586 1.1621 1.5570 2.2316 2.2372 3.7975 3.8872 4.0358 4.0657 4.1827 4.3311 4.3928 4.4064 4.9638 5.0318 9.2239 9.3240 10.9441 11.2112 12.0700 12.3401 12.4227 12.4552 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 ( 1976 PWs) bands (ev): -7.7377 -7.7366 0.5749 0.6853 1.7656 1.9293 2.2929 2.2987 3.9020 3.9027 4.0191 4.0690 4.3132 4.3556 4.7822 4.8179 5.2968 5.3513 8.7306 8.8597 11.0382 11.0562 11.5498 11.5661 11.8370 11.8611 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 ( 1973 PWs) bands (ev): -7.6704 -7.6704 0.2266 0.2266 2.0128 2.0128 2.3549 2.3676 3.9026 3.9026 4.0393 4.0852 4.1904 4.1904 5.1146 5.1146 5.2266 5.2635 7.9958 7.9958 11.2545 11.2545 11.2816 11.2866 13.0996 13.0996 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 ( 1977 PWs) bands (ev): -7.6698 -7.6686 0.3940 0.4786 1.8161 1.9418 2.2603 2.2862 3.8724 3.9160 4.0270 4.0718 4.2182 4.2433 4.9250 4.9414 4.9767 5.0221 8.6731 8.7755 10.6692 10.7163 11.9387 11.9508 12.1730 12.2045 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 ( 1983 PWs) bands (ev): -7.5925 -7.5912 0.4176 0.5105 1.7142 1.8412 2.2288 2.2443 3.8384 3.8771 4.0324 4.0656 4.2596 4.2805 4.5385 4.6202 4.6824 4.6952 8.9046 8.9221 9.5321 9.6456 12.5228 12.5475 13.5103 13.5173 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 ( 1992 PWs) bands (ev): -7.4925 -7.4925 0.2256 0.2256 1.8309 1.8309 2.3015 2.3015 3.8616 3.8616 4.0514 4.0514 4.2081 4.2081 4.3712 4.3712 4.4997 4.4997 8.5536 8.5536 8.8332 8.8332 14.4473 14.4473 15.1393 15.1393 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 ( 1976 PWs) bands (ev): -7.4516 -7.4499 0.1955 0.3002 1.5927 1.7361 2.2017 2.2106 3.8023 3.8898 4.0127 4.0397 4.1417 4.1598 4.2413 4.4104 4.4790 4.5281 8.7176 8.7225 9.3068 9.4210 13.9718 14.1660 14.7103 14.7464 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 ( 1974 PWs) bands (ev): -7.5013 -7.4989 0.3241 0.5572 1.2675 1.5686 2.1858 2.2016 3.7617 3.8975 4.0042 4.0794 4.1473 4.1601 4.3935 4.5010 4.6839 4.7506 9.0019 9.0411 10.5882 10.8373 12.5964 12.7490 13.1008 13.1266 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 ( 1976 PWs) bands (ev): -7.5981 -7.5966 0.2132 0.3109 1.7310 1.8817 2.2663 2.2761 3.8334 3.9080 4.0623 4.0762 4.1179 4.1944 4.7682 4.7804 5.0186 5.0581 8.6496 8.7593 10.7871 10.7971 11.7229 11.7301 13.1980 13.2195 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 ( 1973 PWs) bands (ev): -7.8856 -7.8852 0.9862 1.0477 1.9429 2.0236 2.2953 2.3181 3.9055 3.9136 4.0087 4.0528 4.6313 4.6389 5.1078 5.1414 5.2510 5.3055 8.7250 8.8186 9.9970 10.0129 11.6575 11.7245 11.9999 12.0057 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 ( 1965 PWs) bands (ev): -7.9618 -7.9614 1.1631 1.2477 1.9515 2.0682 2.3137 2.3291 3.9223 3.9551 3.9819 4.0459 4.7740 4.7978 5.0638 5.1451 5.6228 5.6665 8.4603 8.5698 10.4954 10.5446 11.1797 11.1901 11.5338 11.5366 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 ( 1975 PWs) bands (ev): -7.7050 -7.7037 0.6226 0.7564 1.6840 1.8721 2.2444 2.2557 3.8761 3.8874 4.0253 4.0653 4.3713 4.4270 4.5860 4.6521 5.0249 5.1133 9.2951 9.5300 9.9735 10.0457 11.2966 11.3483 12.8737 13.0188 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 ( 1983 PWs) bands (ev): -7.5489 -7.5466 0.3619 0.5705 1.3774 1.6566 2.1772 2.1986 3.8023 3.8975 4.0392 4.0587 4.1277 4.2241 4.4534 4.5116 4.8077 4.8735 9.4270 9.6289 10.4805 10.5249 11.5997 11.6985 13.2683 13.4340 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 ( 1977 PWs) bands (ev): -7.6698 -7.6686 0.3940 0.4786 1.8161 1.9418 2.2603 2.2862 3.8724 3.9160 4.0270 4.0718 4.2182 4.2433 4.9250 4.9414 4.9767 5.0221 8.6731 8.7755 10.6692 10.7163 11.9387 11.9508 12.1730 12.2045 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 ( 1976 PWs) bands (ev): -7.7377 -7.7366 0.5749 0.6853 1.7656 1.9293 2.2929 2.2987 3.9020 3.9027 4.0191 4.0690 4.3132 4.3556 4.7822 4.8179 5.2968 5.3513 8.7306 8.8597 11.0382 11.0562 11.5498 11.5661 11.8370 11.8611 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 ( 1975 PWs) bands (ev): -7.7050 -7.7037 0.6226 0.7564 1.6840 1.8721 2.2444 2.2557 3.8761 3.8874 4.0253 4.0653 4.3713 4.4270 4.5860 4.6521 5.0249 5.1133 9.2951 9.5300 9.9735 10.0457 11.2966 11.3483 12.8737 13.0188 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 ( 1983 PWs) bands (ev): -7.5925 -7.5912 0.4176 0.5105 1.7142 1.8412 2.2288 2.2443 3.8384 3.8771 4.0324 4.0656 4.2596 4.2805 4.5385 4.6202 4.6824 4.6952 8.9046 8.9221 9.5321 9.6456 12.5228 12.5475 13.5103 13.5173 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 ( 1981 PWs) bands (ev): -7.4828 -7.4806 0.3020 0.4630 1.4746 1.6906 2.1202 2.1457 3.8234 3.8638 3.9995 4.0698 4.0917 4.1990 4.3015 4.3558 4.5744 4.6522 9.3513 9.4907 9.5365 9.6405 12.4436 12.4610 14.2041 14.2957 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 ( 1966 PWs) bands (ev): -7.4634 -7.4606 0.3772 0.7745 1.0037 1.4746 2.0786 2.1103 3.7604 3.8798 3.9913 4.0589 4.0854 4.1893 4.2370 4.3553 4.6087 4.6942 9.6086 9.7713 10.5846 10.8252 12.0200 12.1260 12.7862 12.8451 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 ( 1983 PWs) bands (ev): -7.5489 -7.5466 0.3619 0.5705 1.3774 1.6566 2.1772 2.1986 3.8023 3.8975 4.0392 4.0587 4.1277 4.2241 4.4534 4.5116 4.8077 4.8735 9.4270 9.6289 10.4805 10.5249 11.5997 11.6985 13.2683 13.4340 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 ( 1976 PWs) bands (ev): -7.5981 -7.5966 0.2132 0.3109 1.7310 1.8817 2.2663 2.2761 3.8334 3.9080 4.0623 4.0762 4.1179 4.1944 4.7682 4.7804 5.0186 5.0581 8.6496 8.7593 10.7871 10.7971 11.7229 11.7301 13.1980 13.2195 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 ( 1983 PWs) bands (ev): -7.5489 -7.5466 0.3619 0.5705 1.3774 1.6566 2.1772 2.1986 3.8023 3.8975 4.0392 4.0587 4.1277 4.2241 4.4534 4.5116 4.8077 4.8735 9.4270 9.6289 10.4805 10.5249 11.5997 11.6985 13.2683 13.4340 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 ( 1981 PWs) bands (ev): -7.4828 -7.4806 0.3020 0.4630 1.4746 1.6906 2.1202 2.1457 3.8234 3.8638 3.9995 4.0698 4.0917 4.1990 4.3015 4.3558 4.5744 4.6522 9.3513 9.4907 9.5365 9.6405 12.4436 12.4610 14.2041 14.2957 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 ( 1976 PWs) bands (ev): -7.4516 -7.4499 0.1955 0.3002 1.5927 1.7361 2.2017 2.2106 3.8023 3.8898 4.0127 4.0397 4.1417 4.1598 4.2413 4.4104 4.4790 4.5281 8.7176 8.7225 9.3068 9.4210 13.9718 14.1660 14.7103 14.7464 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 ( 1974 PWs) bands (ev): -7.5013 -7.4989 0.3241 0.5572 1.2675 1.5686 2.1858 2.2016 3.7617 3.8975 4.0042 4.0794 4.1473 4.1601 4.3935 4.5010 4.6839 4.7506 9.0019 9.0411 10.5882 10.8373 12.5964 12.7490 13.1008 13.1266 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 ( 1983 PWs) bands (ev): -7.5489 -7.5466 0.3619 0.5705 1.3774 1.6566 2.1772 2.1986 3.8023 3.8975 4.0392 4.0587 4.1277 4.2241 4.4534 4.5116 4.8077 4.8735 9.4270 9.6289 10.4805 10.5249 11.5997 11.6985 13.2683 13.4340 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 ( 1971 PWs) bands (ev): -7.5701 -7.5678 0.4401 0.7586 1.1621 1.5570 2.2316 2.2372 3.7975 3.8872 4.0358 4.0657 4.1827 4.3311 4.3928 4.4064 4.9638 5.0318 9.2239 9.3240 10.9441 11.2112 12.0700 12.3401 12.4227 12.4552 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 ( 1966 PWs) bands (ev): -7.4634 -7.4606 0.3772 0.7745 1.0037 1.4746 2.0786 2.1103 3.7604 3.8798 3.9913 4.0589 4.0854 4.1893 4.2370 4.3553 4.6087 4.6942 9.6085 9.7713 10.5846 10.8252 12.0200 12.1260 12.7862 12.8451 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 6.3955 ev ! total energy = -156.14066883 Ry Harris-Foulkes estimate = -156.14066882 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -69.13828881 Ry hartree contribution = 52.35562648 Ry xc contribution = -60.49163090 Ry ewald contribution = -78.86637560 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CuI.save init_run : 3.81s CPU 20.90s WALL ( 1 calls) electrons : 31.86s CPU 35.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.85s CPU 2.12s WALL ( 1 calls) potinit : 0.34s CPU 2.54s WALL ( 1 calls) Called by electrons: c_bands : 25.18s CPU 25.70s WALL ( 11 calls) sum_band : 4.52s CPU 5.01s WALL ( 11 calls) v_of_rho : 0.23s CPU 1.33s WALL ( 11 calls) v_h : 0.03s CPU 0.09s WALL ( 11 calls) v_xc : 0.20s CPU 0.87s WALL ( 11 calls) newd : 1.20s CPU 1.55s WALL ( 11 calls) mix_rho : 0.43s CPU 1.43s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.10s WALL ( 1012 calls) cegterg : 23.69s CPU 23.86s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.29s CPU 0.51s WALL ( 484 calls) addusdens : 0.35s CPU 0.37s WALL ( 11 calls) Called by *egterg: h_psi : 15.03s CPU 16.30s WALL ( 1671 calls) s_psi : 1.23s CPU 1.33s WALL ( 1671 calls) g_psi : 0.01s CPU 0.02s WALL ( 1143 calls) cdiaghg : 3.87s CPU 3.90s WALL ( 1583 calls) cegterg:over : 1.66s CPU 1.31s WALL ( 1143 calls) cegterg:upda : 0.05s CPU 0.16s WALL ( 1143 calls) cegterg:last : 0.01s CPU 0.09s WALL ( 484 calls) Called by h_psi: h_psi:vloc : 12.74s CPU 13.32s WALL ( 1671 calls) h_psi:vnl : 2.28s CPU 2.96s WALL ( 1671 calls) add_vuspsi : 0.49s CPU 0.98s WALL ( 1671 calls) General routines calbec : 2.49s CPU 2.26s WALL ( 2155 calls) fft : 0.49s CPU 1.41s WALL ( 335 calls) ffts : 0.14s CPU 0.25s WALL ( 88 calls) fftw : 15.02s CPU 15.42s WALL ( 146160 calls) interpolate : 0.19s CPU 0.58s WALL ( 88 calls) Parallel routines fft_scatter : 11.14s CPU 11.29s WALL ( 146583 calls) PWSCF : 0m41.84s CPU 1m32.96s WALL This run was terminated on: 22:11:16 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=