Program PWSCF v.5.1.1 starts on 31Jul2015 at 8:33:38 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 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 43 24 7 1721 753 117 Max 44 25 8 1727 773 121 Sum 2065 1189 349 82801 36513 5701 bravais-lattice index = 14 lattice parameter (alat) = 9.6083 a.u. unit-cell volume = 840.7471 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.608312 celldm(2)= 1.000000 celldm(3)= 1.094444 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.094444 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.913706 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops. (no inversion) found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 -E -1 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1827412), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3654824), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1924501 0.1827412), wk = 0.0222222 k( 6) = ( 0.0000000 0.1924501 0.3654824), wk = 0.0222222 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3849002 0.1827412), wk = 0.0222222 k( 9) = ( 0.0000000 0.3849002 0.3654824), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5773503 0.1827412), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5773503 0.3654824), wk = 0.0111111 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.2886751 0.1827412), wk = 0.0444444 k( 15) = ( 0.1666667 0.2886751 0.3654824), wk = 0.0444444 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.4811252 0.1827412), wk = 0.0444444 k( 18) = ( 0.1666667 0.4811252 0.3654824), wk = 0.0444444 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1827412), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3654824), wk = 0.0222222 k( 22) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0222222 k( 23) = ( -0.1666667 0.0962250 0.1827412), wk = 0.0444444 k( 24) = ( -0.1666667 0.0962250 0.3654824), wk = 0.0444444 k( 25) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0222222 k( 26) = ( -0.3333333 0.1924501 0.1827412), wk = 0.0444444 k( 27) = ( -0.3333333 0.1924501 0.3654824), wk = 0.0444444 k( 28) = ( 0.5000000 -0.2886751 -0.0000000), wk = 0.0111111 k( 29) = ( 0.5000000 -0.2886751 0.1827412), wk = 0.0222222 k( 30) = ( 0.5000000 -0.2886751 0.3654824), wk = 0.0222222 k( 31) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 -0.0000000 0.1827412), wk = 0.0222222 k( 33) = ( 0.3333333 -0.0000000 0.3654824), wk = 0.0222222 k( 34) = ( -0.3333333 0.3849002 -0.0000000), wk = 0.0222222 k( 35) = ( 0.5000000 0.0962250 -0.0000000), wk = 0.0222222 k( 36) = ( -0.3333333 0.3849002 0.1827412), wk = 0.0444444 k( 37) = ( 0.5000000 0.0962250 0.1827412), wk = 0.0444444 k( 38) = ( -0.3333333 0.3849002 0.3654824), wk = 0.0444444 k( 39) = ( 0.5000000 0.0962250 0.3654824), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0222222 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0444444 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0444444 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0222222 k( 23) = ( -0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 24) = ( -0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 25) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0222222 k( 26) = ( -0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 27) = ( -0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 28) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 29) = ( 0.5000000 -0.5000000 0.2000000), wk = 0.0222222 k( 30) = ( 0.5000000 -0.5000000 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 34) = ( -0.3333333 0.5000000 0.0000000), wk = 0.0222222 k( 35) = ( 0.5000000 -0.1666667 -0.0000000), wk = 0.0222222 k( 36) = ( -0.3333333 0.5000000 0.2000000), wk = 0.0444444 k( 37) = ( 0.5000000 -0.1666667 0.2000000), wk = 0.0444444 k( 38) = ( -0.3333333 0.5000000 0.4000000), wk = 0.0444444 k( 39) = ( 0.5000000 -0.1666667 0.4000000), wk = 0.0444444 Dense grid: 82801 G-vectors FFT dimensions: ( 60, 60, 64) Smooth grid: 36513 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 198, 58) NL pseudopotentials 0.19 Mb ( 99, 126) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1723) G-vector shells 0.01 Mb ( 833) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 198, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 126, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.99834, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 39.4 secs per-process dynamical memory: 29.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 55.6 secs total energy = -225.71302465 Ry Harris-Foulkes estimate = -226.71903892 Ry estimated scf accuracy < 2.51105024 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-03, avg # of iterations = 2.8 total cpu time spent up to now is 65.1 secs total energy = -225.75973733 Ry Harris-Foulkes estimate = -225.96747965 Ry estimated scf accuracy < 0.42819860 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 4.5 total cpu time spent up to now is 83.0 secs total energy = -226.00880721 Ry Harris-Foulkes estimate = -226.15839236 Ry estimated scf accuracy < 0.25521996 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 3.9 total cpu time spent up to now is 93.8 secs total energy = -226.06928132 Ry Harris-Foulkes estimate = -226.06528824 Ry estimated scf accuracy < 0.02252661 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 4.5 total cpu time spent up to now is 111.2 secs total energy = -226.09136255 Ry Harris-Foulkes estimate = -226.12001640 Ry estimated scf accuracy < 0.09501875 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 1.3 total cpu time spent up to now is 118.6 secs total energy = -226.08144674 Ry Harris-Foulkes estimate = -226.09363126 Ry estimated scf accuracy < 0.04085117 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 3.0 total cpu time spent up to now is 129.8 secs total energy = -226.08913158 Ry Harris-Foulkes estimate = -226.09011827 Ry estimated scf accuracy < 0.00176198 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 5.5 total cpu time spent up to now is 148.6 secs total energy = -226.09019635 Ry Harris-Foulkes estimate = -226.09002587 Ry estimated scf accuracy < 0.00015030 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 4.0 total cpu time spent up to now is 163.3 secs total energy = -226.08999241 Ry Harris-Foulkes estimate = -226.09028777 Ry estimated scf accuracy < 0.00093657 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 4.0 total cpu time spent up to now is 174.6 secs total energy = -226.08994708 Ry Harris-Foulkes estimate = -226.09003330 Ry estimated scf accuracy < 0.00026757 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 185.2 secs total energy = -226.08999563 Ry Harris-Foulkes estimate = -226.08999670 Ry estimated scf accuracy < 0.00002363 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-08, avg # of iterations = 3.8 total cpu time spent up to now is 196.4 secs total energy = -226.09000581 Ry Harris-Foulkes estimate = -226.09000031 Ry estimated scf accuracy < 0.00001205 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 203.6 secs total energy = -226.09000156 Ry Harris-Foulkes estimate = -226.09000646 Ry estimated scf accuracy < 0.00002461 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 210.8 secs total energy = -226.09000107 Ry Harris-Foulkes estimate = -226.09000190 Ry estimated scf accuracy < 0.00001518 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 218.1 secs total energy = -226.08999611 Ry Harris-Foulkes estimate = -226.09000121 Ry estimated scf accuracy < 0.00001322 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 225.3 secs total energy = -226.08999644 Ry Harris-Foulkes estimate = -226.08999683 Ry estimated scf accuracy < 0.00000327 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.81E-09, avg # of iterations = 3.5 total cpu time spent up to now is 238.6 secs total energy = -226.08999762 Ry Harris-Foulkes estimate = -226.08999757 Ry estimated scf accuracy < 0.00000025 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-10, avg # of iterations = 1.6 total cpu time spent up to now is 246.3 secs total energy = -226.08999773 Ry Harris-Foulkes estimate = -226.08999763 Ry estimated scf accuracy < 0.00000035 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 254.4 secs total energy = -226.08999748 Ry Harris-Foulkes estimate = -226.08999775 Ry estimated scf accuracy < 0.00000069 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 264.1 secs total energy = -226.08999748 Ry Harris-Foulkes estimate = -226.08999752 Ry estimated scf accuracy < 0.00000013 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 274.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4571 PWs) bands (ev): -17.6342 -17.6342 -16.1993 -16.1993 -16.1992 -16.1992 -15.6204 -15.6204 -15.5609 -15.5609 -15.5571 -15.5571 -6.8087 -6.8087 -6.8086 -6.8086 -3.9548 -3.9548 -3.7089 -3.7089 -3.6207 -3.6207 -3.6137 -3.6137 -1.1070 -1.1070 -1.0979 -1.0979 -1.0950 -1.0950 -0.8024 -0.8024 -0.0011 -0.0011 0.0286 0.0286 0.0332 0.0332 0.7626 0.7626 0.7652 0.7652 1.2707 1.2707 1.2829 1.2829 1.5335 1.5335 7.3728 7.3728 10.6677 10.6677 10.6685 10.6685 10.8859 10.8859 10.9056 10.9056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1827 ( 4631 PWs) bands (ev): -17.5632 -17.5632 -16.6300 -16.6299 -15.8205 -15.8204 -15.6157 -15.6139 -15.5704 -15.5661 -15.5559 -15.5534 -7.5194 -7.5193 -5.9351 -5.9350 -4.0022 -3.9982 -3.9145 -3.9051 -3.8650 -3.8643 -3.2626 -3.2578 -1.1712 -1.1677 -1.0362 -1.0352 -0.9262 -0.9243 -0.6984 -0.6916 -0.1579 -0.1577 -0.0581 -0.0398 -0.0029 0.0143 0.2670 0.2700 0.8758 0.8879 1.1758 1.1777 1.5752 1.5808 1.6019 1.6137 7.7336 7.7337 10.4624 10.4633 10.5098 10.5106 10.7575 10.7777 11.3888 11.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3655 ( 4553 PWs) bands (ev): -17.3565 -17.3564 -17.0338 -17.0337 -15.6028 -15.5987 -15.5929 -15.5908 -15.5839 -15.5808 -15.5537 -15.5528 -7.9238 -7.9238 -5.0559 -5.0558 -4.3283 -4.3281 -4.0762 -4.0692 -4.0671 -4.0586 -2.9913 -2.9896 -1.0729 -1.0686 -0.9272 -0.9231 -0.7853 -0.7846 -0.4598 -0.4466 -0.4098 -0.4064 -0.2220 -0.2047 -0.1951 -0.1912 -0.0770 -0.0694 0.6350 0.6405 1.4101 1.4108 1.6746 1.6844 1.7277 1.7394 8.6464 8.6464 9.7343 9.7346 10.2556 10.2561 11.1060 11.1241 11.8438 11.8573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4608 PWs) bands (ev): -17.5615 -17.5615 -16.3006 -16.2998 -16.1937 -16.1922 -15.6183 -15.6159 -15.5710 -15.5699 -15.5663 -15.5649 -6.8470 -6.8453 -6.6182 -6.6177 -3.9429 -3.9411 -3.8010 -3.7933 -3.7500 -3.7495 -3.4272 -3.4212 -1.2661 -1.2560 -1.0829 -1.0807 -1.0276 -1.0256 -0.5888 -0.5783 -0.2081 -0.2079 -0.0521 -0.0392 0.0137 0.0271 0.6545 0.6591 0.7032 0.7073 1.3050 1.3120 1.3422 1.3508 1.4608 1.4621 7.7567 7.7567 10.5708 10.5821 10.7386 10.7523 11.0037 11.0130 11.1480 11.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1925 0.1827 ( 4588 PWs) bands (ev): -17.4952 -17.4951 -16.6345 -16.6343 -15.9180 -15.9174 -15.6079 -15.6045 -15.5795 -15.5753 -15.5650 -15.5621 -7.3660 -7.3654 -5.9480 -5.9469 -4.1470 -4.1395 -3.9673 -3.9629 -3.6350 -3.6309 -3.3110 -3.3073 -1.2882 -1.2808 -1.0238 -1.0209 -0.9011 -0.8999 -0.5371 -0.5270 -0.4431 -0.4361 -0.0185 -0.0111 0.0503 0.0551 0.2737 0.2776 0.9815 0.9927 1.0709 1.0769 1.4051 1.4106 1.6403 1.6502 8.0733 8.0733 10.5240 10.5368 10.6733 10.6803 10.8625 10.8753 11.3947 11.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1925 0.3655 ( 4578 PWs) bands (ev): -17.3045 -17.3043 -16.9991 -16.9989 -15.7407 -15.7404 -15.5965 -15.5948 -15.5715 -15.5697 -15.5632 -15.5615 -7.7130 -7.7128 -5.1797 -5.1773 -4.5538 -4.5479 -3.9810 -3.9744 -3.8477 -3.8411 -3.0716 -3.0701 -1.2118 -1.2073 -1.0291 -1.0249 -0.7485 -0.7479 -0.5783 -0.5688 -0.4804 -0.4729 -0.0964 -0.0862 -0.0140 -0.0058 0.0765 0.0839 0.6967 0.7051 1.3037 1.3131 1.5352 1.5458 1.6737 1.6836 8.9026 8.9028 9.9327 9.9333 10.5184 10.5239 11.0367 11.0524 11.6440 11.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4578 PWs) bands (ev): -17.3662 -17.3661 -16.5548 -16.5542 -16.1807 -16.1791 -15.6117 -15.6089 -15.5877 -15.5859 -15.5822 -15.5806 -6.9180 -6.9164 -6.1662 -6.1656 -4.0771 -4.0770 -3.9518 -3.9517 -3.8215 -3.8185 -3.1463 -3.1430 -1.3692 -1.3593 -1.0998 -1.0930 -0.8319 -0.8274 -0.6289 -0.6271 -0.3595 -0.3512 -0.2176 -0.2056 0.0162 0.0294 0.5525 0.5545 0.6973 0.7003 0.8940 0.8989 1.3915 1.3987 1.6459 1.6464 8.6781 8.6781 10.4874 10.4948 11.0813 11.0917 11.2426 11.2452 11.6795 11.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849 0.1827 ( 4578 PWs) bands (ev): -17.3193 -17.3191 -16.6766 -16.6763 -16.1114 -16.1097 -15.6019 -15.5998 -15.5920 -15.5905 -15.5813 -15.5783 -7.0515 -7.0501 -5.9187 -5.9181 -4.4177 -4.4121 -3.9264 -3.9220 -3.5493 -3.5470 -3.2475 -3.2451 -1.3992 -1.3916 -1.1258 -1.1192 -0.7798 -0.7741 -0.6825 -0.6783 -0.4097 -0.4028 -0.0588 -0.0431 0.0720 0.0879 0.4216 0.4264 0.8140 0.8179 0.9786 0.9846 1.2511 1.2576 1.6459 1.6513 8.9112 8.9117 10.5877 10.5972 10.9906 10.9949 11.2831 11.2897 11.4989 11.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849 0.3655 ( 4585 PWs) bands (ev): -17.2041 -17.2037 -16.8751 -16.8748 -16.0360 -16.0351 -15.6110 -15.6091 -15.5800 -15.5791 -15.5733 -15.5719 -7.1939 -7.1933 -5.5076 -5.5066 -4.7985 -4.7938 -3.8363 -3.8309 -3.5710 -3.5672 -3.2458 -3.2438 -1.3909 -1.3872 -1.2773 -1.2751 -0.7326 -0.7289 -0.5589 -0.5581 -0.4762 -0.4748 0.1078 0.1181 0.1645 0.1732 0.3260 0.3318 0.7859 0.7945 1.0987 1.1081 1.2280 1.2377 1.5324 1.5376 9.5505 9.5508 10.4220 10.4227 10.9920 11.0061 11.2269 11.2285 11.3434 11.3536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4556 PWs) bands (ev): -17.1977 -17.1977 -16.7531 -16.7531 -16.1732 -16.1732 -15.6065 -15.6065 -15.5939 -15.5939 -15.5894 -15.5894 -6.9510 -6.9510 -5.8698 -5.8698 -4.3062 -4.3062 -3.9636 -3.9636 -3.8170 -3.8170 -3.0043 -3.0043 -1.3140 -1.3140 -1.2383 -1.2383 -0.7714 -0.7714 -0.6440 -0.6440 -0.3715 -0.3715 -0.2833 -0.2833 0.0483 0.0483 0.5702 0.5702 0.5923 0.5923 0.7393 0.7393 1.3863 1.3863 1.7246 1.7246 9.4287 9.4287 10.2402 10.2402 11.3357 11.3357 11.3855 11.3855 11.4171 11.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.1827 ( 4564 PWs) bands (ev): -17.1844 -17.1839 -16.7473 -16.7473 -16.2028 -16.2010 -15.6056 -15.6031 -15.5947 -15.5937 -15.5878 -15.5857 -6.8986 -6.8969 -5.8480 -5.8467 -4.5852 -4.5813 -3.9201 -3.9168 -3.5800 -3.5787 -3.1420 -3.1409 -1.3567 -1.3539 -1.3180 -1.3179 -0.8037 -0.7932 -0.5632 -0.5615 -0.3852 -0.3850 -0.1698 -0.1589 0.2299 0.2332 0.5455 0.5480 0.5516 0.5565 0.8336 0.8377 1.3225 1.3246 1.6230 1.6251 9.6141 9.6163 10.3509 10.3549 11.1481 11.1503 11.5448 11.5493 11.5598 11.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.3655 ( 4554 PWs) bands (ev): -17.1612 -17.1609 -16.7378 -16.7378 -16.2482 -16.2472 -15.6190 -15.6181 -15.5867 -15.5859 -15.5757 -15.5749 -6.8022 -6.8009 -5.8111 -5.8103 -4.8816 -4.8795 -3.7730 -3.7690 -3.4335 -3.4308 -3.3570 -3.3568 -1.4303 -1.4290 -1.4089 -1.4087 -0.7533 -0.7489 -0.5484 -0.5473 -0.3981 -0.3978 0.1344 0.1429 0.3618 0.3629 0.4525 0.4574 0.7197 0.7232 0.9801 0.9837 1.1204 1.1230 1.4324 1.4347 10.0722 10.0756 10.6299 10.6344 11.0022 11.0087 11.3340 11.3388 11.6586 11.6596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4573 PWs) bands (ev): -17.4251 -17.4251 -16.4767 -16.4758 -16.1903 -16.1882 -15.6134 -15.6105 -15.5854 -15.5834 -15.5757 -15.5734 -6.9127 -6.9104 -6.2705 -6.2693 -4.1084 -4.1084 -3.8347 -3.8276 -3.8214 -3.8187 -3.2180 -3.2138 -1.3439 -1.3328 -1.1155 -1.1090 -0.8462 -0.8440 -0.5349 -0.5334 -0.4455 -0.4346 -0.1532 -0.1417 0.0348 0.0473 0.4822 0.4864 0.7806 0.7848 0.9728 0.9812 1.4449 1.4455 1.5555 1.5610 8.4141 8.4143 10.6606 10.6714 10.7014 10.7086 11.3175 11.3211 11.4474 11.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.2887 0.1827 ( 4578 PWs) bands (ev): -17.3709 -17.3707 -16.6579 -16.6577 -16.0646 -16.0630 -15.6046 -15.6022 -15.5893 -15.5867 -15.5750 -15.5721 -7.1338 -7.1325 -5.9217 -5.9214 -4.3827 -4.3767 -3.9135 -3.9094 -3.5387 -3.5375 -3.2885 -3.2862 -1.3798 -1.3725 -1.0640 -1.0589 -0.8047 -0.8008 -0.6834 -0.6756 -0.4092 -0.4004 -0.0216 -0.0105 0.0205 0.0305 0.3645 0.3700 0.9522 0.9590 0.9816 0.9940 1.2524 1.2589 1.6381 1.6464 8.6671 8.6674 10.6026 10.6152 10.8737 10.8783 11.2032 11.2045 11.4340 11.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.2887 0.3655 ( 4587 PWs) bands (ev): -17.2274 -17.2270 -16.9183 -16.9180 -15.9509 -15.9500 -15.6079 -15.6059 -15.5784 -15.5773 -15.5714 -15.5697 -7.3429 -7.3424 -5.3868 -5.3857 -4.7804 -4.7746 -3.8486 -3.8426 -3.6472 -3.6421 -3.1981 -3.1961 -1.3552 -1.3518 -1.1897 -1.1870 -0.7502 -0.7467 -0.6355 -0.6338 -0.4071 -0.4047 0.0090 0.0200 0.1044 0.1154 0.3144 0.3179 0.7693 0.7791 1.1470 1.1578 1.3245 1.3349 1.5570 1.5654 9.3560 9.3565 10.2701 10.2706 10.9714 10.9874 11.0558 11.0635 11.4209 11.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4559 PWs) bands (ev): -17.2026 -17.2023 -16.7392 -16.7384 -16.1895 -16.1881 -15.6072 -15.6054 -15.5924 -15.5914 -15.5860 -15.5848 -6.9789 -6.9774 -5.7714 -5.7694 -4.5238 -4.5224 -3.8398 -3.8370 -3.8093 -3.8075 -3.0018 -3.0003 -1.3248 -1.3152 -1.1808 -1.1726 -0.8618 -0.8581 -0.5557 -0.5511 -0.3939 -0.3918 -0.2721 -0.2693 0.0970 0.1070 0.3163 0.3184 0.5683 0.5763 0.9539 0.9571 1.3940 1.3998 1.6708 1.6760 9.3760 9.3768 10.4799 10.4829 10.9652 10.9684 11.2309 11.2378 11.7284 11.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.4811 0.1827 ( 4563 PWs) bands (ev): -17.1869 -17.1864 -16.7411 -16.7403 -16.2085 -16.2064 -15.6085 -15.6067 -15.5974 -15.5965 -15.5805 -15.5783 -6.9199 -6.9179 -5.7598 -5.7576 -4.7178 -4.7132 -3.8838 -3.8803 -3.5650 -3.5636 -3.1381 -3.1365 -1.3955 -1.3908 -1.2000 -1.1956 -0.9032 -0.8941 -0.5178 -0.5156 -0.3506 -0.3451 -0.1700 -0.1590 0.1508 0.1570 0.3910 0.3956 0.6728 0.6813 0.9409 0.9452 1.2961 1.3028 1.5893 1.5951 9.5512 9.5527 10.5521 10.5560 11.0257 11.0291 11.3081 11.3145 11.7470 11.7538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.4811 0.3655 ( 4569 PWs) bands (ev): -17.1593 -17.1588 -16.7463 -16.7456 -16.2374 -16.2360 -15.6205 -15.6191 -15.5900 -15.5887 -15.5770 -15.5754 -6.8105 -6.8090 -5.7483 -5.7461 -4.9695 -4.9656 -3.7450 -3.7402 -3.4612 -3.4579 -3.3380 -3.3357 -1.4568 -1.4552 -1.2963 -1.2944 -0.8782 -0.8748 -0.4823 -0.4787 -0.3673 -0.3647 -0.0157 -0.0115 0.3486 0.3525 0.5543 0.5596 0.7922 0.7967 0.9706 0.9764 1.1106 1.1199 1.3846 1.3921 9.9758 9.9789 10.6430 10.6456 11.1846 11.1925 11.3121 11.3161 11.6501 11.6545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4596 PWs) bands (ev): -16.9746 -16.9734 -16.9733 -16.9733 -16.2014 -16.2014 -15.6039 -15.6039 -15.5904 -15.5904 -15.5878 -15.5873 -7.0190 -7.0190 -5.1629 -5.1584 -5.1553 -5.1553 -3.7976 -3.7940 -3.7940 -3.7911 -2.9194 -2.9194 -1.2486 -1.2379 -1.2379 -1.2328 -0.9501 -0.9501 -0.4593 -0.4593 -0.2909 -0.2897 -0.2854 -0.2854 0.0014 0.0014 0.2929 0.3038 0.3038 0.3085 1.2403 1.2403 1.2513 1.2534 1.6687 1.6687 10.1897 10.1928 10.1963 10.1963 10.7307 10.7307 11.2146 11.2146 11.8545 11.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774 0.1827 ( 4575 PWs) bands (ev): -17.0843 -17.0836 -16.8094 -16.8092 -16.2574 -16.2555 -15.6114 -15.6088 -15.6021 -15.6010 -15.5786 -15.5763 -6.8781 -6.8764 -5.4578 -5.4567 -5.0901 -5.0846 -3.8601 -3.8567 -3.5679 -3.5673 -3.0733 -3.0721 -1.3950 -1.3944 -1.1529 -1.1444 -1.0256 -1.0116 -0.3402 -0.3397 -0.3181 -0.3106 -0.2701 -0.2694 0.1159 0.1159 0.3943 0.4035 0.4990 0.4998 1.1424 1.1549 1.2042 1.2148 1.5449 1.5452 10.2240 10.2297 10.3245 10.3277 10.8964 10.9006 11.3820 11.3829 11.5342 11.5417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774 0.3655 ( 4530 PWs) bands (ev): -17.1379 -17.1376 -16.6084 -16.6075 -16.4075 -16.4055 -15.6269 -15.6260 -15.5930 -15.5926 -15.5808 -15.5803 -6.4917 -6.4889 -5.9644 -5.9624 -5.0956 -5.0934 -3.6982 -3.6934 -3.3981 -3.3934 -3.3933 -3.3921 -1.4906 -1.4905 -1.1415 -1.1282 -1.1057 -1.0906 -0.3590 -0.3587 -0.2753 -0.2731 -0.2340 -0.2293 0.5017 0.5049 0.7031 0.7144 0.7735 0.7751 0.9668 0.9785 1.0111 1.0205 1.2382 1.2396 10.1706 10.1730 10.8162 10.8183 11.3242 11.3285 11.4018 11.4047 11.7243 11.7292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.1667 0.0962 0.0000 ( 4608 PWs) bands (ev): -17.5615 -17.5615 -16.3006 -16.2998 -16.1937 -16.1922 -15.6183 -15.6159 -15.5710 -15.5699 -15.5663 -15.5649 -6.8470 -6.8453 -6.6182 -6.6177 -3.9429 -3.9411 -3.8010 -3.7933 -3.7500 -3.7495 -3.4272 -3.4212 -1.2661 -1.2560 -1.0829 -1.0807 -1.0276 -1.0256 -0.5888 -0.5783 -0.2081 -0.2079 -0.0521 -0.0392 0.0137 0.0271 0.6545 0.6591 0.7032 0.7073 1.3050 1.3120 1.3422 1.3508 1.4608 1.4621 7.7567 7.7567 10.5708 10.5821 10.7386 10.7523 11.0037 11.0130 11.1480 11.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.1667 0.0962 0.1827 ( 4588 PWs) bands (ev): -17.4952 -17.4951 -16.6345 -16.6343 -15.9180 -15.9174 -15.6079 -15.6045 -15.5795 -15.5753 -15.5650 -15.5621 -7.3660 -7.3654 -5.9480 -5.9469 -4.1470 -4.1395 -3.9673 -3.9629 -3.6350 -3.6309 -3.3110 -3.3073 -1.2882 -1.2808 -1.0238 -1.0209 -0.9011 -0.8999 -0.5371 -0.5270 -0.4431 -0.4361 -0.0185 -0.0111 0.0503 0.0551 0.2737 0.2776 0.9815 0.9927 1.0709 1.0769 1.4051 1.4106 1.6403 1.6502 8.0733 8.0733 10.5240 10.5368 10.6733 10.6803 10.8625 10.8753 11.3947 11.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.1667 0.0962 0.3655 ( 4578 PWs) bands (ev): -17.3045 -17.3043 -16.9991 -16.9989 -15.7407 -15.7404 -15.5965 -15.5948 -15.5715 -15.5697 -15.5632 -15.5615 -7.7130 -7.7128 -5.1797 -5.1773 -4.5538 -4.5479 -3.9810 -3.9744 -3.8477 -3.8411 -3.0716 -3.0701 -1.2118 -1.2073 -1.0291 -1.0249 -0.7485 -0.7479 -0.5783 -0.5688 -0.4804 -0.4729 -0.0964 -0.0862 -0.0140 -0.0058 0.0765 0.0839 0.6967 0.7051 1.3037 1.3131 1.5352 1.5458 1.6737 1.6836 8.9026 8.9028 9.9327 9.9333 10.5184 10.5239 11.0367 11.0524 11.6440 11.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.3333 0.1925 0.0000 ( 4578 PWs) bands (ev): -17.3662 -17.3661 -16.5548 -16.5542 -16.1807 -16.1791 -15.6117 -15.6089 -15.5877 -15.5859 -15.5822 -15.5806 -6.9180 -6.9164 -6.1662 -6.1656 -4.0771 -4.0770 -3.9518 -3.9517 -3.8215 -3.8185 -3.1463 -3.1430 -1.3692 -1.3593 -1.0998 -1.0930 -0.8319 -0.8274 -0.6289 -0.6271 -0.3595 -0.3512 -0.2176 -0.2056 0.0162 0.0294 0.5525 0.5545 0.6973 0.7003 0.8940 0.8989 1.3915 1.3987 1.6459 1.6464 8.6781 8.6781 10.4874 10.4948 11.0813 11.0917 11.2426 11.2452 11.5933 11.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.3333 0.1925 0.1827 ( 4578 PWs) bands (ev): -17.3193 -17.3191 -16.6766 -16.6763 -16.1114 -16.1097 -15.6019 -15.5998 -15.5920 -15.5905 -15.5813 -15.5783 -7.0515 -7.0501 -5.9187 -5.9181 -4.4177 -4.4121 -3.9264 -3.9220 -3.5493 -3.5470 -3.2475 -3.2451 -1.3992 -1.3916 -1.1258 -1.1192 -0.7798 -0.7741 -0.6825 -0.6783 -0.4097 -0.4028 -0.0588 -0.0431 0.0720 0.0879 0.4216 0.4264 0.8140 0.8179 0.9786 0.9846 1.2511 1.2576 1.6459 1.6513 8.9112 8.9117 10.5877 10.5972 10.9906 10.9949 11.2831 11.2897 11.4989 11.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.3333 0.1925 0.3655 ( 4585 PWs) bands (ev): -17.2041 -17.2037 -16.8751 -16.8749 -16.0360 -16.0351 -15.6110 -15.6091 -15.5800 -15.5791 -15.5733 -15.5719 -7.1939 -7.1933 -5.5076 -5.5066 -4.7985 -4.7939 -3.8363 -3.8309 -3.5710 -3.5672 -3.2458 -3.2438 -1.3909 -1.3872 -1.2773 -1.2751 -0.7326 -0.7289 -0.5589 -0.5581 -0.4762 -0.4748 0.1078 0.1181 0.1645 0.1732 0.3260 0.3318 0.7859 0.7945 1.0987 1.1081 1.2280 1.2377 1.5324 1.5376 9.5505 9.5508 10.4220 10.4227 10.9920 11.0061 11.2269 11.2285 11.3434 11.3536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.5000-0.2887-0.0000 ( 4556 PWs) bands (ev): -17.1977 -17.1977 -16.7531 -16.7531 -16.1732 -16.1732 -15.6065 -15.6065 -15.5939 -15.5939 -15.5894 -15.5894 -6.9510 -6.9510 -5.8698 -5.8698 -4.3062 -4.3062 -3.9636 -3.9636 -3.8170 -3.8170 -3.0043 -3.0043 -1.3140 -1.3140 -1.2383 -1.2383 -0.7714 -0.7714 -0.6440 -0.6440 -0.3715 -0.3715 -0.2833 -0.2833 0.0483 0.0483 0.5702 0.5702 0.5923 0.5923 0.7393 0.7393 1.3863 1.3863 1.7246 1.7246 9.4287 9.4287 10.2402 10.2402 11.3357 11.3357 11.3855 11.3855 11.4171 11.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.5000-0.2887 0.1827 ( 4564 PWs) bands (ev): -17.1844 -17.1839 -16.7473 -16.7473 -16.2028 -16.2010 -15.6056 -15.6031 -15.5947 -15.5937 -15.5878 -15.5857 -6.8986 -6.8969 -5.8480 -5.8467 -4.5852 -4.5813 -3.9201 -3.9168 -3.5800 -3.5787 -3.1420 -3.1409 -1.3567 -1.3539 -1.3180 -1.3179 -0.8037 -0.7932 -0.5632 -0.5615 -0.3852 -0.3850 -0.1698 -0.1589 0.2299 0.2332 0.5455 0.5480 0.5516 0.5565 0.8336 0.8377 1.3225 1.3246 1.6231 1.6251 9.6141 9.6163 10.3509 10.3549 11.1481 11.1503 11.5448 11.5493 11.5598 11.5613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.5000-0.2887 0.3655 ( 4554 PWs) bands (ev): -17.1612 -17.1609 -16.7378 -16.7378 -16.2482 -16.2472 -15.6190 -15.6181 -15.5867 -15.5859 -15.5757 -15.5749 -6.8022 -6.8009 -5.8111 -5.8103 -4.8816 -4.8795 -3.7730 -3.7690 -3.4335 -3.4308 -3.3570 -3.3568 -1.4303 -1.4290 -1.4089 -1.4087 -0.7533 -0.7489 -0.5484 -0.5473 -0.3981 -0.3978 0.1344 0.1429 0.3618 0.3629 0.4525 0.4574 0.7197 0.7232 0.9801 0.9837 1.1204 1.1230 1.4324 1.4347 10.0722 10.0756 10.6299 10.6344 11.0022 11.0087 11.3340 11.3388 11.6586 11.6596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4573 PWs) bands (ev): -17.4251 -17.4251 -16.4767 -16.4758 -16.1903 -16.1882 -15.6134 -15.6105 -15.5854 -15.5834 -15.5757 -15.5734 -6.9127 -6.9104 -6.2705 -6.2693 -4.1084 -4.1084 -3.8347 -3.8276 -3.8214 -3.8187 -3.2180 -3.2138 -1.3439 -1.3328 -1.1155 -1.1090 -0.8462 -0.8440 -0.5349 -0.5334 -0.4455 -0.4346 -0.1532 -0.1417 0.0348 0.0473 0.4822 0.4864 0.7806 0.7848 0.9728 0.9812 1.4449 1.4455 1.5555 1.5610 8.4141 8.4143 10.6606 10.6714 10.7014 10.7086 11.3175 11.3211 11.4474 11.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0000 0.1827 ( 4578 PWs) bands (ev): -17.3709 -17.3707 -16.6579 -16.6577 -16.0646 -16.0630 -15.6046 -15.6022 -15.5893 -15.5867 -15.5750 -15.5721 -7.1338 -7.1325 -5.9217 -5.9214 -4.3827 -4.3767 -3.9135 -3.9094 -3.5387 -3.5375 -3.2885 -3.2862 -1.3798 -1.3725 -1.0640 -1.0589 -0.8047 -0.8008 -0.6834 -0.6756 -0.4092 -0.4004 -0.0216 -0.0105 0.0205 0.0305 0.3645 0.3700 0.9522 0.9590 0.9816 0.9940 1.2524 1.2589 1.6381 1.6464 8.6671 8.6674 10.6026 10.6152 10.8737 10.8783 11.2032 11.2045 11.4340 11.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0000 0.3655 ( 4587 PWs) bands (ev): -17.2274 -17.2270 -16.9183 -16.9180 -15.9509 -15.9500 -15.6079 -15.6059 -15.5784 -15.5773 -15.5714 -15.5697 -7.3429 -7.3424 -5.3868 -5.3857 -4.7804 -4.7746 -3.8486 -3.8426 -3.6472 -3.6421 -3.1981 -3.1961 -1.3552 -1.3518 -1.1897 -1.1870 -0.7502 -0.7467 -0.6355 -0.6338 -0.4071 -0.4047 0.0090 0.0200 0.1043 0.1154 0.3144 0.3179 0.7693 0.7791 1.1470 1.1578 1.3245 1.3349 1.5570 1.5654 9.3560 9.3565 10.2701 10.2706 10.9714 10.9874 11.0558 11.0635 11.4209 11.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.3333 0.3849-0.0000 ( 4559 PWs) bands (ev): -17.2026 -17.2023 -16.7392 -16.7384 -16.1895 -16.1881 -15.6072 -15.6054 -15.5924 -15.5914 -15.5860 -15.5848 -6.9789 -6.9774 -5.7714 -5.7694 -4.5238 -4.5224 -3.8398 -3.8370 -3.8093 -3.8075 -3.0018 -3.0003 -1.3248 -1.3152 -1.1808 -1.1726 -0.8618 -0.8581 -0.5557 -0.5511 -0.3939 -0.3918 -0.2721 -0.2693 0.0970 0.1070 0.3163 0.3184 0.5683 0.5763 0.9539 0.9571 1.3940 1.3998 1.6708 1.6760 9.3760 9.3768 10.4799 10.4829 10.9652 10.9684 11.2309 11.2378 11.7284 11.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.5000 0.0962-0.0000 ( 4559 PWs) bands (ev): -17.2026 -17.2023 -16.7392 -16.7384 -16.1895 -16.1881 -15.6072 -15.6054 -15.5924 -15.5914 -15.5860 -15.5848 -6.9789 -6.9774 -5.7714 -5.7694 -4.5238 -4.5224 -3.8398 -3.8370 -3.8093 -3.8075 -3.0018 -3.0003 -1.3248 -1.3152 -1.1808 -1.1726 -0.8618 -0.8581 -0.5557 -0.5511 -0.3939 -0.3918 -0.2721 -0.2693 0.0970 0.1070 0.3163 0.3184 0.5683 0.5763 0.9539 0.9571 1.3940 1.3998 1.6708 1.6760 9.3760 9.3768 10.4799 10.4828 10.9652 10.9684 11.2309 11.2378 11.7284 11.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.3333 0.3849 0.1827 ( 4563 PWs) bands (ev): -17.1869 -17.1864 -16.7411 -16.7403 -16.2085 -16.2064 -15.6085 -15.6067 -15.5974 -15.5965 -15.5805 -15.5783 -6.9199 -6.9179 -5.7598 -5.7576 -4.7178 -4.7132 -3.8838 -3.8803 -3.5650 -3.5636 -3.1381 -3.1365 -1.3955 -1.3908 -1.2000 -1.1956 -0.9032 -0.8941 -0.5178 -0.5156 -0.3506 -0.3451 -0.1700 -0.1590 0.1508 0.1570 0.3910 0.3956 0.6728 0.6813 0.9409 0.9452 1.2961 1.3028 1.5893 1.5951 9.5512 9.5527 10.5521 10.5560 11.0257 11.0291 11.3081 11.3145 11.7469 11.7539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.5000 0.0962 0.1827 ( 4563 PWs) bands (ev): -17.1869 -17.1864 -16.7411 -16.7403 -16.2085 -16.2064 -15.6085 -15.6067 -15.5974 -15.5965 -15.5805 -15.5783 -6.9199 -6.9179 -5.7598 -5.7576 -4.7178 -4.7132 -3.8838 -3.8803 -3.5650 -3.5636 -3.1381 -3.1365 -1.3955 -1.3908 -1.2000 -1.1956 -0.9032 -0.8941 -0.5178 -0.5156 -0.3506 -0.3451 -0.1700 -0.1590 0.1508 0.1570 0.3910 0.3956 0.6728 0.6813 0.9409 0.9452 1.2961 1.3028 1.5893 1.5951 9.5512 9.5527 10.5521 10.5560 11.0257 11.0291 11.3081 11.3145 11.7469 11.7539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.3333 0.3849 0.3655 ( 4569 PWs) bands (ev): -17.1593 -17.1588 -16.7463 -16.7456 -16.2374 -16.2360 -15.6205 -15.6191 -15.5900 -15.5887 -15.5770 -15.5754 -6.8105 -6.8090 -5.7483 -5.7461 -4.9695 -4.9656 -3.7450 -3.7402 -3.4612 -3.4579 -3.3380 -3.3357 -1.4568 -1.4552 -1.2963 -1.2944 -0.8782 -0.8748 -0.4823 -0.4787 -0.3673 -0.3647 -0.0157 -0.0115 0.3486 0.3525 0.5543 0.5596 0.7922 0.7967 0.9706 0.9764 1.1106 1.1199 1.3846 1.3921 9.9758 9.9789 10.6430 10.6456 11.1846 11.1925 11.3121 11.3161 11.6501 11.6545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.5000 0.0962 0.3655 ( 4569 PWs) bands (ev): -17.1593 -17.1588 -16.7463 -16.7456 -16.2374 -16.2360 -15.6205 -15.6191 -15.5900 -15.5887 -15.5770 -15.5754 -6.8105 -6.8090 -5.7483 -5.7461 -4.9695 -4.9656 -3.7450 -3.7402 -3.4612 -3.4579 -3.3380 -3.3357 -1.4568 -1.4552 -1.2963 -1.2944 -0.8782 -0.8748 -0.4823 -0.4787 -0.3673 -0.3647 -0.0157 -0.0115 0.3486 0.3525 0.5543 0.5596 0.7922 0.7967 0.9706 0.9764 1.1106 1.1199 1.3846 1.3921 9.9758 9.9789 10.6430 10.6456 11.1846 11.1925 11.3121 11.3161 11.6501 11.6545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 4.4980 ev ! total energy = -226.08999750 Ry Harris-Foulkes estimate = -226.08999750 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.35104819 Ry hartree contribution = 85.62524645 Ry xc contribution = -60.84189931 Ry ewald contribution = -128.52229644 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file SiO2.save init_run : 5.88s CPU 17.20s WALL ( 1 calls) electrons : 231.56s CPU 235.62s WALL ( 1 calls) Called by init_run: wfcinit : 3.24s CPU 5.21s WALL ( 1 calls) potinit : 0.35s CPU 1.71s WALL ( 1 calls) Called by electrons: c_bands : 204.69s CPU 206.47s WALL ( 21 calls) sum_band : 24.44s CPU 24.93s WALL ( 21 calls) v_of_rho : 0.32s CPU 1.26s WALL ( 22 calls) v_h : 0.02s CPU 0.03s WALL ( 22 calls) v_xc : 0.30s CPU 0.87s WALL ( 22 calls) newd : 1.53s CPU 1.73s WALL ( 22 calls) mix_rho : 0.40s CPU 1.35s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.45s WALL ( 1677 calls) cegterg : 200.16s CPU 201.74s WALL ( 819 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.59s WALL ( 819 calls) addusdens : 0.60s CPU 0.60s WALL ( 21 calls) Called by *egterg: h_psi : 97.51s CPU 100.21s WALL ( 3244 calls) s_psi : 7.35s CPU 7.49s WALL ( 3244 calls) g_psi : 0.22s CPU 0.28s WALL ( 2386 calls) cdiaghg : 57.73s CPU 57.29s WALL ( 3205 calls) cegterg:over : 17.52s CPU 16.90s WALL ( 2386 calls) cegterg:upda : 3.14s CPU 3.97s WALL ( 2386 calls) cegterg:last : 1.56s CPU 1.85s WALL ( 831 calls) Called by h_psi: h_psi:vloc : 77.93s CPU 79.35s WALL ( 3244 calls) h_psi:vnl : 19.37s CPU 20.51s WALL ( 3244 calls) add_vuspsi : 5.24s CPU 6.35s WALL ( 3244 calls) General routines calbec : 19.23s CPU 18.97s WALL ( 4063 calls) fft : 0.67s CPU 1.98s WALL ( 666 calls) ffts : 0.07s CPU 0.06s WALL ( 172 calls) fftw : 87.66s CPU 88.24s WALL ( 600548 calls) interpolate : 0.24s CPU 0.24s WALL ( 172 calls) Parallel routines fft_scatter : 54.03s CPU 54.66s WALL ( 601386 calls) PWSCF : 4m 5.47s CPU 4m51.38s WALL This run was terminated on: 8:38:28 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=