Program PWSCF v.5.1.1 starts on 27Aug2015 at 13: 2: 1 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 19 17 5 409 320 55 Max 20 18 6 416 333 58 Sum 955 835 253 19891 15665 2685 bravais-lattice index = 14 lattice parameter (alat) = 8.1778 a.u. unit-cell volume = 386.7148 (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 = 211.0000 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)= 8.177777 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 Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) P 5.00 30.97380 P( 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: 19891 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 0.03 Mb ( 44, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 415) G-vector shells 0.00 Mb ( 175) 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 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 17.99786, 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: 26.9 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 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 = 4.67E-04, avg # of iterations = 1.9 total cpu time spent up to now is 61.8 secs total energy = -130.48312357 Ry Harris-Foulkes estimate = -130.51500846 Ry estimated scf accuracy < 0.08483048 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-04, avg # of iterations = 1.8 total cpu time spent up to now is 64.6 secs total energy = -130.48949550 Ry Harris-Foulkes estimate = -130.49219155 Ry estimated scf accuracy < 0.01127115 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-05, avg # of iterations = 2.9 total cpu time spent up to now is 67.4 secs total energy = -130.48967979 Ry Harris-Foulkes estimate = -130.49184606 Ry estimated scf accuracy < 0.06429877 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-05, avg # of iterations = 2.0 total cpu time spent up to now is 69.7 secs total energy = -130.49090856 Ry Harris-Foulkes estimate = -130.49114676 Ry estimated scf accuracy < 0.00883525 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.91E-05, avg # of iterations = 1.0 total cpu time spent up to now is 71.7 secs total energy = -130.49104815 Ry Harris-Foulkes estimate = -130.49109375 Ry estimated scf accuracy < 0.00025524 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.5 total cpu time spent up to now is 74.4 secs total energy = -130.49108373 Ry Harris-Foulkes estimate = -130.49108991 Ry estimated scf accuracy < 0.00005900 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 76.8 secs total energy = -130.49108430 Ry Harris-Foulkes estimate = -130.49108596 Ry estimated scf accuracy < 0.00001016 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 1.8 total cpu time spent up to now is 80.9 secs total energy = -130.49108541 Ry Harris-Foulkes estimate = -130.49108530 Ry estimated scf accuracy < 0.00000174 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 84.1 secs total energy = -130.49108552 Ry Harris-Foulkes estimate = -130.49108557 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-10, avg # of iterations = 2.2 total cpu time spent up to now is 86.8 secs total energy = -130.49108556 Ry Harris-Foulkes estimate = -130.49108555 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.48E-11, avg # of iterations = 2.9 total cpu time spent up to now is 89.7 secs total energy = -130.49108556 Ry Harris-Foulkes estimate = -130.49108557 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.48E-11, avg # of iterations = 2.0 total cpu time spent up to now is 92.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev): -5.9008 -5.9008 -5.9008 -5.9008 -4.9373 -4.9373 -3.8953 -3.8953 -3.7171 -3.7171 -3.7171 -3.7171 5.2651 5.2651 6.3906 6.3906 6.5978 6.5978 6.5978 6.5978 9.5017 9.5017 10.9356 10.9356 10.9356 10.9356 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 0.5000 0.5000 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1982 PWs) bands (ev): -5.9285 -5.9285 -5.9046 -5.8916 -4.7844 -4.7844 -3.8465 -3.8465 -3.7138 -3.6898 -3.6845 -3.6845 4.0058 4.0058 6.1885 6.1885 6.3682 6.4143 7.0873 7.0873 9.8751 9.8751 10.9314 10.9314 11.2226 11.2321 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): -5.9754 -5.9754 -5.9005 -5.8845 -4.5134 -4.5134 -3.8056 -3.8056 -3.6811 -3.6509 -3.3652 -3.3652 2.1532 2.1532 5.7443 5.7443 5.9742 6.0258 7.1022 7.1022 10.6837 10.6837 11.5998 11.6189 11.7073 11.7073 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 ( 1949 PWs) bands (ev): -6.0051 -6.0051 -5.8919 -5.8848 -4.3807 -4.3807 -3.8068 -3.8068 -3.6427 -3.6291 -2.7437 -2.7437 0.7006 0.7006 5.4499 5.4499 5.7222 5.7439 6.9377 6.9377 10.9755 10.9755 11.6359 11.6416 12.9741 12.9741 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 ( 1982 PWs) bands (ev): -5.9285 -5.9285 -5.9046 -5.8916 -4.7844 -4.7844 -3.8465 -3.8465 -3.7138 -3.6898 -3.6845 -3.6845 4.0058 4.0058 6.1885 6.1885 6.3682 6.4143 7.0873 7.0873 9.8751 9.8751 10.9314 10.9314 11.2226 11.2321 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): -5.9434 -5.9434 -5.8887 -5.8887 -4.7388 -4.7388 -3.8224 -3.8224 -3.7191 -3.7191 -3.6564 -3.6564 3.8787 3.8787 5.7883 5.7883 6.0673 6.0673 7.7423 7.7423 9.4682 9.4682 11.0249 11.0249 11.6899 11.6899 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 ( 1969 PWs) bands (ev): -6.0054 -5.9575 -5.8864 -5.8716 -4.6079 -4.4363 -3.7916 -3.7653 -3.6909 -3.6902 -3.4551 -3.3873 2.4940 2.5578 5.1104 5.4302 5.5671 5.5839 8.0686 8.1438 9.6030 9.9281 11.4538 11.6729 12.1646 12.1763 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 ( 1974 PWs) bands (ev): -6.0548 -5.9681 -5.8802 -5.8629 -4.5235 -4.2356 -3.7947 -3.7695 -3.6525 -3.6487 -2.8884 -2.7562 1.0292 1.0506 4.5631 4.9291 5.2549 5.3227 7.9627 8.0831 10.5510 10.6039 11.8574 11.9764 12.4181 12.4567 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): -6.0691 -5.9708 -5.8745 -5.8628 -4.5115 -4.1934 -3.8012 -3.7723 -3.6400 -3.6346 -2.5737 -2.4315 0.4896 0.4934 4.2902 4.6095 5.3527 5.4236 7.8839 8.0144 10.8129 10.9334 11.7446 11.8448 12.9409 13.1591 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): -6.0452 -5.9617 -5.8747 -5.8706 -4.5698 -4.2597 -3.8077 -3.7664 -3.6639 -3.6517 -3.1253 -2.9641 1.4795 1.5177 4.4147 4.7385 5.7335 5.8159 7.9063 8.0349 10.8036 10.9270 11.6101 11.6235 11.9494 11.9515 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): -5.9880 -5.9437 -5.8873 -5.8824 -4.6896 -4.5099 -3.8262 -3.7755 -3.6976 -3.6857 -3.5840 -3.4960 2.9278 3.0207 5.0837 5.4353 6.1732 6.2605 7.6702 7.8134 9.9809 10.4765 10.8387 11.1615 11.6441 11.7670 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): -5.9754 -5.9754 -5.9005 -5.8845 -4.5134 -4.5134 -3.8056 -3.8056 -3.6811 -3.6509 -3.3652 -3.3652 2.1532 2.1532 5.7443 5.7443 5.9742 6.0258 7.1022 7.1022 10.6837 10.6837 11.5998 11.6189 11.7073 11.7073 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 ( 1969 PWs) bands (ev): -6.0054 -5.9575 -5.8864 -5.8716 -4.6079 -4.4363 -3.7916 -3.7653 -3.6909 -3.6902 -3.4551 -3.3873 2.4940 2.5578 5.1104 5.4302 5.5671 5.5839 8.0686 8.1438 9.6030 9.9281 11.4538 11.6729 12.1646 12.1763 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): -6.0077 -6.0077 -5.8636 -5.8636 -4.4293 -4.4293 -3.7243 -3.7243 -3.6965 -3.6965 -3.2032 -3.2032 2.0147 2.0147 4.8046 4.8046 5.1512 5.1512 8.3693 8.3693 9.0494 9.0494 12.5284 12.5284 13.2963 13.2963 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 ( 1963 PWs) bands (ev): -6.0693 -5.9909 -5.8601 -5.8430 -4.4780 -4.2119 -3.7332 -3.7136 -3.6893 -3.6460 -2.7161 -2.5986 0.9715 1.0006 4.0912 4.4200 4.7446 4.8024 8.4892 8.5077 9.3224 9.5398 12.4979 12.7206 13.3826 13.4633 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): -6.1014 -5.9760 -5.8583 -5.8274 -4.5325 -4.1172 -3.7427 -3.7380 -3.6595 -3.6313 -2.2532 -2.0882 0.3107 0.3194 3.4493 3.8109 4.8192 4.8843 8.5516 8.5567 10.5207 10.5498 12.4672 12.9163 13.2113 13.2491 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 ( 1963 PWs) bands (ev): -6.0930 -5.9673 -5.8629 -5.8326 -4.5709 -4.1237 -3.7781 -3.7426 -3.6501 -3.6426 -2.5817 -2.3800 0.7314 0.7406 3.4449 3.7995 5.2403 5.3137 8.5532 8.5916 10.9571 11.1302 11.8127 12.3146 12.5727 12.5746 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): -6.0452 -5.9617 -5.8747 -5.8706 -4.5698 -4.2597 -3.8077 -3.7664 -3.6639 -3.6517 -3.1253 -2.9641 1.4795 1.5177 4.4147 4.7385 5.7335 5.8159 7.9064 8.0349 10.8036 10.9270 11.6101 11.6235 11.9494 11.9515 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 ( 1949 PWs) bands (ev): -6.0051 -6.0051 -5.8919 -5.8848 -4.3807 -4.3807 -3.8068 -3.8068 -3.6427 -3.6291 -2.7437 -2.7437 0.7006 0.7006 5.4499 5.4499 5.7222 5.7439 6.9377 6.9377 10.9755 10.9755 11.6359 11.6416 12.9741 12.9741 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 ( 1974 PWs) bands (ev): -6.0548 -5.9681 -5.8802 -5.8629 -4.5234 -4.2356 -3.7947 -3.7695 -3.6525 -3.6487 -2.8884 -2.7562 1.0292 1.0506 4.5631 4.9291 5.2549 5.3227 7.9627 8.0831 10.5510 10.6039 11.8574 11.9764 12.4181 12.4567 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 ( 1963 PWs) bands (ev): -6.0693 -5.9909 -5.8601 -5.8430 -4.4780 -4.2119 -3.7332 -3.7136 -3.6893 -3.6460 -2.7161 -2.5986 0.9715 1.0006 4.0912 4.4200 4.7446 4.8024 8.4892 8.5077 9.3224 9.5398 12.4979 12.7206 13.3827 13.4633 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): -6.0455 -6.0455 -5.8445 -5.8445 -4.3082 -4.3082 -3.7159 -3.7159 -3.6402 -3.6402 -2.2580 -2.2580 0.3822 0.3822 4.2066 4.2066 4.5647 4.5647 8.2435 8.2435 8.6845 8.6845 14.1579 14.1579 14.3519 14.3520 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): -6.0915 -6.0043 -5.8484 -5.8307 -4.4400 -4.1662 -3.7256 -3.6924 -3.6739 -3.6199 -2.0212 -1.9189 0.0534 0.0615 3.7063 4.0098 4.4472 4.5063 8.4108 8.4418 9.1658 9.3525 13.6812 13.8977 14.2816 14.3619 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): -6.1014 -5.9760 -5.8583 -5.8274 -4.5325 -4.1172 -3.7427 -3.7380 -3.6595 -3.6313 -2.2532 -2.0882 0.3107 0.3194 3.4493 3.8109 4.8192 4.8843 8.5516 8.5567 10.5207 10.5498 12.4672 12.9163 13.2113 13.2491 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): -6.0691 -5.9708 -5.8745 -5.8628 -4.5115 -4.1934 -3.8012 -3.7723 -3.6400 -3.6346 -2.5737 -2.4315 0.4896 0.4934 4.2902 4.6095 5.3527 5.4236 7.8839 8.0144 10.8129 10.9334 11.7446 11.8448 12.9409 13.1591 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 ( 1969 PWs) bands (ev): -6.0054 -5.9575 -5.8864 -5.8716 -4.6079 -4.4363 -3.7916 -3.7653 -3.6909 -3.6902 -3.4551 -3.3873 2.4940 2.5578 5.1104 5.4302 5.5671 5.5839 8.0686 8.1438 9.6030 9.9281 11.4538 11.6729 12.1646 12.1763 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): -5.9880 -5.9437 -5.8873 -5.8824 -4.6896 -4.5099 -3.8262 -3.7755 -3.6976 -3.6857 -3.5840 -3.4960 2.9278 3.0207 5.0837 5.4353 6.1732 6.2605 7.6702 7.8134 9.9809 10.4765 10.8387 11.1615 11.6441 11.7670 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 ( 1963 PWs) bands (ev): -6.0581 -5.9667 -5.8701 -5.8530 -4.5628 -4.2264 -3.7730 -3.7423 -3.6779 -3.6626 -3.0792 -2.9159 1.5269 1.5853 4.1662 4.5348 5.1226 5.4116 8.6218 8.6639 9.7452 10.1594 11.4981 11.7376 12.6260 12.9982 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 ( 1968 PWs) bands (ev): -6.0950 -5.9680 -5.8613 -5.8366 -4.5518 -4.1219 -3.7705 -3.7419 -3.6516 -3.6418 -2.4772 -2.2984 0.5629 0.5760 3.6573 4.0305 4.7672 5.0413 8.7670 8.8557 10.5437 10.7813 11.4781 11.8522 13.1776 13.6502 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 ( 1974 PWs) bands (ev): -6.0548 -5.9681 -5.8802 -5.8629 -4.5234 -4.2356 -3.7947 -3.7695 -3.6525 -3.6487 -2.8884 -2.7562 1.0292 1.0506 4.5631 4.9291 5.2549 5.3227 7.9627 8.0831 10.5510 10.6039 11.8574 11.9764 12.4181 12.4567 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): -6.0452 -5.9617 -5.8747 -5.8706 -4.5698 -4.2597 -3.8077 -3.7664 -3.6639 -3.6517 -3.1253 -2.9641 1.4795 1.5177 4.4147 4.7385 5.7335 5.8159 7.9064 8.0349 10.8036 10.9270 11.6101 11.6235 11.9494 11.9515 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 ( 1963 PWs) bands (ev): -6.0581 -5.9667 -5.8701 -5.8530 -4.5628 -4.2264 -3.7730 -3.7423 -3.6779 -3.6626 -3.0792 -2.9159 1.5269 1.5853 4.1662 4.5348 5.1226 5.4116 8.6218 8.6639 9.7452 10.1594 11.4981 11.7376 12.6260 12.9982 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 ( 1963 PWs) bands (ev): -6.0693 -5.9909 -5.8601 -5.8430 -4.4780 -4.2119 -3.7332 -3.7136 -3.6893 -3.6460 -2.7161 -2.5986 0.9715 1.0006 4.0912 4.4200 4.7446 4.8024 8.4892 8.5077 9.3224 9.5398 12.4979 12.7206 13.3826 13.4633 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): -6.1002 -5.9845 -5.8494 -5.8315 -4.5010 -4.1268 -3.7288 -3.7077 -3.6795 -3.6286 -2.2120 -2.0713 0.3081 0.3185 3.7138 4.1170 4.1818 4.4607 8.9480 8.9663 9.4983 9.7449 12.2784 12.7863 13.7943 14.3293 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 ( 1964 PWs) bands (ev): -6.1147 -5.9710 -5.8485 -5.8231 -4.5504 -4.0784 -3.7397 -3.7262 -3.6566 -3.6354 -2.0614 -1.8951 0.1483 0.1649 3.3651 3.7487 4.2581 4.5043 9.1512 9.2157 10.6369 10.7401 11.6871 12.2767 13.1241 13.4008 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 ( 1968 PWs) bands (ev): -6.0950 -5.9680 -5.8613 -5.8366 -4.5517 -4.1219 -3.7705 -3.7419 -3.6516 -3.6418 -2.4772 -2.2984 0.5629 0.5760 3.6573 4.0305 4.7672 5.0413 8.7670 8.8557 10.5437 10.7813 11.4781 11.8522 13.1776 13.6502 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): -6.0691 -5.9708 -5.8745 -5.8628 -4.5115 -4.1934 -3.8012 -3.7723 -3.6400 -3.6346 -2.5737 -2.4315 0.4896 0.4934 4.2902 4.6095 5.3527 5.4236 7.8839 8.0144 10.8129 10.9334 11.7446 11.8448 12.9409 13.1591 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 ( 1968 PWs) bands (ev): -6.0950 -5.9680 -5.8613 -5.8366 -4.5517 -4.1219 -3.7705 -3.7419 -3.6516 -3.6418 -2.4772 -2.2984 0.5629 0.5760 3.6573 4.0305 4.7672 5.0413 8.7670 8.8557 10.5437 10.7813 11.4781 11.8522 13.1776 13.6502 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): -6.1002 -5.9845 -5.8494 -5.8315 -4.5010 -4.1268 -3.7288 -3.7077 -3.6795 -3.6286 -2.2120 -2.0712 0.3081 0.3185 3.7138 4.1170 4.1818 4.4607 8.9480 8.9663 9.4983 9.7449 12.2784 12.7863 13.7943 14.3293 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): -6.0915 -6.0043 -5.8484 -5.8307 -4.4400 -4.1662 -3.7256 -3.6924 -3.6739 -3.6199 -2.0212 -1.9189 0.0534 0.0615 3.7063 4.0098 4.4472 4.5063 8.4108 8.4418 9.1658 9.3525 13.6812 13.8977 14.2816 14.3618 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): -6.1014 -5.9760 -5.8583 -5.8274 -4.5325 -4.1172 -3.7427 -3.7380 -3.6595 -3.6313 -2.2532 -2.0882 0.3107 0.3194 3.4493 3.8109 4.8192 4.8843 8.5516 8.5567 10.5207 10.5498 12.4672 12.9162 13.2113 13.2491 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 ( 1968 PWs) bands (ev): -6.0950 -5.9680 -5.8613 -5.8366 -4.5517 -4.1219 -3.7705 -3.7419 -3.6516 -3.6418 -2.4772 -2.2984 0.5629 0.5760 3.6573 4.0305 4.7672 5.0413 8.7670 8.8557 10.5437 10.7813 11.4781 11.8522 13.1776 13.6502 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 ( 1963 PWs) bands (ev): -6.0930 -5.9673 -5.8629 -5.8326 -4.5709 -4.1237 -3.7781 -3.7426 -3.6501 -3.6426 -2.5817 -2.3800 0.7314 0.7406 3.4449 3.7995 5.2403 5.3137 8.5532 8.5916 10.9571 11.1302 11.8127 12.3146 12.5727 12.5746 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 ( 1964 PWs) bands (ev): -6.1147 -5.9710 -5.8485 -5.8231 -4.5504 -4.0784 -3.7397 -3.7262 -3.6566 -3.6354 -2.0614 -1.8951 0.1483 0.1649 3.3651 3.7487 4.2581 4.5043 9.1512 9.2157 10.6369 10.7401 11.6870 12.2767 13.1241 13.4008 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 6.5978 ev ! total energy = -130.49108557 Ry Harris-Foulkes estimate = -130.49108556 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -38.80936777 Ry hartree contribution = 30.74689547 Ry xc contribution = -36.50518575 Ry ewald contribution = -85.92341943 Ry smearing contrib. (-TS) = -0.00000808 Ry convergence has been achieved in 12 iterations Writing output data file TlP.save init_run : 7.67s CPU 25.01s WALL ( 1 calls) electrons : 36.13s CPU 39.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 2.22s WALL ( 1 calls) potinit : 0.53s CPU 2.42s WALL ( 1 calls) Called by electrons: c_bands : 29.31s CPU 30.27s WALL ( 13 calls) sum_band : 5.14s CPU 5.61s WALL ( 13 calls) v_of_rho : 0.47s CPU 1.41s WALL ( 13 calls) v_h : 0.07s CPU 0.18s WALL ( 13 calls) v_xc : 0.40s CPU 0.95s WALL ( 13 calls) newd : 0.72s CPU 1.45s WALL ( 13 calls) mix_rho : 0.57s CPU 1.42s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.10s WALL ( 1188 calls) cegterg : 28.12s CPU 28.22s WALL ( 572 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.36s WALL ( 572 calls) addusdens : 0.22s CPU 0.32s WALL ( 13 calls) Called by *egterg: h_psi : 18.22s CPU 19.34s WALL ( 1897 calls) s_psi : 0.78s CPU 0.95s WALL ( 1897 calls) g_psi : 0.01s CPU 0.03s WALL ( 1281 calls) cdiaghg : 4.70s CPU 4.70s WALL ( 1809 calls) cegterg:over : 1.98s CPU 1.65s WALL ( 1281 calls) cegterg:upda : 0.08s CPU 0.31s WALL ( 1281 calls) cegterg:last : 0.01s CPU 0.10s WALL ( 572 calls) Called by h_psi: h_psi:vloc : 15.98s CPU 16.62s WALL ( 1897 calls) h_psi:vnl : 2.22s CPU 2.69s WALL ( 1897 calls) add_vuspsi : 0.27s CPU 0.70s WALL ( 1897 calls) General routines calbec : 2.83s CPU 2.48s WALL ( 2469 calls) fft : 0.72s CPU 1.86s WALL ( 397 calls) ffts : 0.06s CPU 0.20s WALL ( 104 calls) fftw : 18.86s CPU 19.31s WALL ( 170668 calls) interpolate : 0.10s CPU 0.47s WALL ( 104 calls) Parallel routines fft_scatter : 14.16s CPU 14.71s WALL ( 171169 calls) PWSCF : 0m48.67s CPU 1m36.71s WALL This run was terminated on: 13: 3:33 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=