Program PWSCF v.5.3.0 (svn rev. 11974) starts on 25Nov2016 at 11:15:21 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 110 33 9 6338 1021 161 Max 111 34 10 6345 1043 166 Sum 7101 2115 619 405925 65909 10455 bravais-lattice index = 14 lattice parameter (alat) = 12.5877 a.u. unit-cell volume = 1464.2692 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.587661 celldm(2)= 1.000000 celldm(3)= 0.840251 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.486413 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.486413 0.873729 0.000000 ) a(3) = ( 0.000000 0.000000 0.840251 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.556710 -0.000000 ) b(2) = ( 0.000000 1.144520 -0.000000 ) b(3) = ( 0.000000 0.000000 1.190120 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) V 13.00 50.94150 V( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4201256 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2975301), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5950602), wk = 0.0156250 k( 4) = ( 0.0000000 0.2861300 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2861300 0.2975301), wk = 0.0625000 k( 6) = ( 0.0000000 0.2861300 -0.5950602), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5722599 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5722599 0.2975301), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5722599 -0.5950602), wk = 0.0156250 k( 10) = ( 0.2500000 0.1391774 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1391774 0.2975301), wk = 0.0625000 k( 12) = ( 0.2500000 0.1391774 -0.5950602), wk = 0.0312500 k( 13) = ( 0.2500000 0.4253074 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4253074 0.2975301), wk = 0.0625000 k( 15) = ( 0.2500000 0.4253074 -0.5950602), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4330825 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4330825 0.2975301), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4330825 -0.5950602), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1469525 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1469525 0.2975301), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1469525 -0.5950602), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2783548 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2783548 0.2975301), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2783548 -0.5950602), wk = 0.0156250 k( 25) = ( -0.5000000 0.0077751 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.0077751 0.2975301), wk = 0.0625000 k( 27) = ( -0.5000000 0.0077751 -0.5950602), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8506147 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8506147 0.2975301), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8506147 -0.5950602), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 405925 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 65909 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 272, 98) NL pseudopotentials 0.71 Mb ( 136, 342) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6343) G-vector shells 0.02 Mb ( 3163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 272, 392) Each subspace H/S matrix 2.34 Mb ( 392, 392) Each matrix 1.02 Mb ( 342, 2, 98) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 81.96391, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 115.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.8 secs total energy = -542.93235671 Ry Harris-Foulkes estimate = -543.40112453 Ry estimated scf accuracy < 0.64237362 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 4.1 total cpu time spent up to now is 57.8 secs total energy = -540.89173268 Ry Harris-Foulkes estimate = -544.91607572 Ry estimated scf accuracy < 30.53891955 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 4.8 total cpu time spent up to now is 77.5 secs total energy = -543.21066693 Ry Harris-Foulkes estimate = -543.39855132 Ry estimated scf accuracy < 1.07984627 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 2.3 total cpu time spent up to now is 90.5 secs total energy = -543.27023895 Ry Harris-Foulkes estimate = -543.28373329 Ry estimated scf accuracy < 0.12850686 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 4.1 total cpu time spent up to now is 104.4 secs total energy = -543.27054676 Ry Harris-Foulkes estimate = -543.27560012 Ry estimated scf accuracy < 0.04300648 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 3.2 total cpu time spent up to now is 117.4 secs total energy = -543.27295132 Ry Harris-Foulkes estimate = -543.27361017 Ry estimated scf accuracy < 0.00377206 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-06, avg # of iterations = 5.0 total cpu time spent up to now is 134.4 secs total energy = -543.27343960 Ry Harris-Foulkes estimate = -543.27349335 Ry estimated scf accuracy < 0.00025937 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-07, avg # of iterations = 3.4 total cpu time spent up to now is 148.6 secs total energy = -543.27348022 Ry Harris-Foulkes estimate = -543.27348426 Ry estimated scf accuracy < 0.00001824 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 3.8 total cpu time spent up to now is 164.1 secs total energy = -543.27348487 Ry Harris-Foulkes estimate = -543.27348517 Ry estimated scf accuracy < 0.00000253 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 2.1 total cpu time spent up to now is 176.6 secs total energy = -543.27348503 Ry Harris-Foulkes estimate = -543.27348515 Ry estimated scf accuracy < 0.00000077 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-10, avg # of iterations = 2.1 total cpu time spent up to now is 188.6 secs total energy = -543.27348507 Ry Harris-Foulkes estimate = -543.27348509 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 3.4 total cpu time spent up to now is 203.4 secs total energy = -543.27348509 Ry Harris-Foulkes estimate = -543.27348510 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 217.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8223 PWs) bands (ev): -55.8363 -55.8363 -55.8068 -55.8068 -30.2477 -30.2477 -30.2061 -30.2061 -29.4754 -29.4754 -29.4357 -29.4357 -29.3851 -29.3851 -29.1970 -29.1970 -18.4161 -18.4161 -18.3926 -18.3926 -5.1624 -5.1624 -5.0647 -5.0647 -4.6139 -4.6139 -3.5292 -3.5292 -3.4386 -3.4386 -3.3380 -3.3380 -3.2847 -3.2847 -3.2137 -3.2137 -2.8062 -2.8062 -2.7400 -2.7400 -2.6357 -2.6357 -2.6153 -2.6153 3.3056 3.3056 4.1200 4.1200 4.6326 4.6326 4.7735 4.7735 4.9888 4.9888 5.6911 5.6911 5.7042 5.7042 5.7244 5.7244 5.7463 5.7463 6.1635 6.1635 6.2221 6.2221 6.7392 6.7392 6.7765 6.7765 7.3536 7.3536 7.9150 7.9150 7.9536 7.9536 8.1236 8.1236 8.4113 8.4113 8.8010 8.8010 9.3413 9.3413 9.4887 9.4887 9.5928 9.5928 9.7343 9.7343 10.2702 10.2702 10.6077 10.6077 10.9899 10.9899 12.2770 12.2770 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9406 0.9406 0.0003 0.0003 0.0000 0.0000 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 0.2975 ( 8219 PWs) bands (ev): -55.8320 -55.8320 -55.8111 -55.8111 -30.2397 -30.2397 -30.2104 -30.2104 -29.4691 -29.4691 -29.4407 -29.4407 -29.3609 -29.3609 -29.2272 -29.2272 -18.4120 -18.4120 -18.3953 -18.3953 -5.1740 -5.1740 -5.1368 -5.1368 -4.4518 -4.4518 -3.7654 -3.7654 -3.3963 -3.3963 -3.3349 -3.3349 -3.2124 -3.2124 -2.9751 -2.9751 -2.8359 -2.8359 -2.7672 -2.7672 -2.7577 -2.7577 -2.7298 -2.7298 3.5904 3.5904 4.0261 4.0261 4.7992 4.7992 4.9621 4.9621 5.0137 5.0137 5.3030 5.3030 5.4158 5.4158 5.6459 5.6459 5.7008 5.7008 6.2212 6.2212 6.3155 6.3155 6.9386 6.9386 7.3024 7.3024 7.4088 7.4088 7.5021 7.5021 8.1716 8.1716 8.2385 8.2385 8.5054 8.5054 8.8189 8.8189 9.4634 9.4634 9.4744 9.4744 9.5659 9.5659 9.7976 9.7976 10.5428 10.5428 10.8512 10.8512 11.0643 11.0643 11.9917 11.9918 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5951 ( 8248 PWs) bands (ev): -55.8216 -55.8216 -55.8216 -55.8216 -30.2233 -30.2233 -30.2233 -30.2233 -29.4545 -29.4545 -29.4545 -29.4545 -29.2969 -29.2969 -29.2969 -29.2969 -18.4030 -18.4030 -18.4030 -18.4030 -5.1883 -5.1883 -5.1883 -5.1883 -4.1451 -4.1451 -4.1451 -4.1451 -3.1368 -3.1368 -3.1368 -3.1368 -3.0690 -3.0690 -3.0690 -3.0690 -3.0012 -3.0012 -3.0012 -3.0012 -2.7800 -2.7800 -2.7800 -2.7800 4.0549 4.0549 4.0549 4.0549 4.9361 4.9361 4.9361 4.9361 5.0329 5.0329 5.0329 5.0329 5.6492 5.6492 5.6492 5.6492 5.9217 5.9217 5.9218 5.9218 5.9781 5.9781 5.9781 5.9781 7.8636 7.8636 7.8636 7.8636 8.2106 8.2106 8.2106 8.2106 8.2645 8.2645 8.2645 8.2645 9.3950 9.3950 9.3950 9.3950 9.6466 9.6466 9.6466 9.6466 9.7589 9.7589 9.7589 9.7589 11.5074 11.5074 11.5074 11.5074 11.6987 11.6987 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2343 0.2343 0.2343 0.2343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2861-0.0000 ( 8219 PWs) bands (ev): -55.8363 -55.8363 -55.8068 -55.8068 -30.2477 -30.2477 -30.2061 -30.2061 -29.4754 -29.4754 -29.4357 -29.4357 -29.3851 -29.3851 -29.1970 -29.1970 -18.4130 -18.4130 -18.3952 -18.3952 -5.2188 -5.2151 -5.1769 -5.1713 -4.5011 -4.4964 -3.7768 -3.7595 -3.5902 -3.5519 -3.2381 -3.2261 -3.1041 -3.0630 -2.9548 -2.9523 -2.9257 -2.9091 -2.8875 -2.8787 -2.5503 -2.5477 -2.4704 -2.4635 3.6674 3.6696 4.0350 4.0409 4.4479 4.4508 4.9405 4.9621 5.0679 5.0776 5.5125 5.5311 5.6300 5.6520 5.6721 5.6851 5.8221 5.8367 6.0145 6.0196 6.2070 6.2149 6.6004 6.6038 6.6335 6.6351 6.9901 7.0074 7.2076 7.2232 7.8502 7.8528 8.1311 8.1555 8.3996 8.4033 8.5084 8.5201 9.3943 9.4017 9.5475 9.5510 9.6875 9.6996 9.9000 9.9052 10.4752 10.4760 10.7751 10.7758 10.9365 10.9406 11.8331 11.8366 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2438 0.1574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2861 0.2975 ( 8222 PWs) bands (ev): -55.8320 -55.8320 -55.8111 -55.8111 -30.2397 -30.2397 -30.2104 -30.2104 -29.4691 -29.4691 -29.4407 -29.4407 -29.3609 -29.3609 -29.2272 -29.2272 -18.4097 -18.4097 -18.3971 -18.3971 -5.2277 -5.2221 -5.1982 -5.1849 -4.4039 -4.3914 -3.8612 -3.8317 -3.6083 -3.5948 -3.3245 -3.2997 -3.0878 -3.0722 -2.9863 -2.9800 -2.9426 -2.9315 -2.7391 -2.7236 -2.5919 -2.5740 -2.5106 -2.4919 3.8740 3.8754 4.1544 4.1556 4.6849 4.6881 4.9523 4.9690 5.0068 5.0235 5.1452 5.1504 5.4080 5.4176 5.6373 5.6402 5.7167 5.7197 6.0805 6.0841 6.2580 6.2622 6.8587 6.8763 7.0331 7.0434 7.0840 7.1029 7.3031 7.3086 7.6284 7.6336 8.0348 8.0479 8.1139 8.1266 9.0964 9.1083 9.4545 9.4610 9.5501 9.5549 9.7325 9.7433 9.8504 9.8617 10.5626 10.5665 10.8161 10.8221 11.0575 11.0592 11.7275 11.7347 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2861-0.5951 ( 8216 PWs) bands (ev): -55.8216 -55.8216 -55.8216 -55.8216 -30.2233 -30.2233 -30.2233 -30.2233 -29.4545 -29.4545 -29.4545 -29.4545 -29.2969 -29.2969 -29.2969 -29.2969 -18.4027 -18.4027 -18.4027 -18.4027 -5.2305 -5.2305 -5.2189 -5.2189 -4.1388 -4.1388 -4.1132 -4.1132 -3.4527 -3.4527 -3.4096 -3.4096 -3.1725 -3.1725 -3.1208 -3.1208 -2.7929 -2.7929 -2.7730 -2.7730 -2.5321 -2.5321 -2.5109 -2.5109 4.2775 4.2775 4.2813 4.2813 4.7069 4.7069 4.7146 4.7146 5.0526 5.0526 5.0745 5.0745 5.6715 5.6715 5.6793 5.6793 5.8827 5.8827 5.8925 5.8925 6.0022 6.0022 6.0113 6.0113 7.3734 7.3734 7.3928 7.3928 7.6854 7.6854 7.7038 7.7038 8.1427 8.1427 8.1578 8.1578 9.4898 9.4898 9.5118 9.5118 9.6341 9.6341 9.6561 9.6561 9.8850 9.8850 9.8959 9.8959 11.2650 11.2650 11.2759 11.2759 11.6487 11.6537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5723 0.0000 ( 8240 PWs) bands (ev): -55.8363 -55.8363 -55.8068 -55.8068 -30.2477 -30.2477 -30.2061 -30.2061 -29.4754 -29.4754 -29.4357 -29.4357 -29.3851 -29.3851 -29.1970 -29.1970 -18.4085 -18.4085 -18.3992 -18.3992 -5.3130 -5.3130 -5.2044 -5.2044 -4.4050 -4.4050 -3.9343 -3.9343 -3.5813 -3.5813 -3.2433 -3.2433 -3.0317 -3.0317 -2.9410 -2.9410 -2.8712 -2.8712 -2.7224 -2.7224 -2.5794 -2.5794 -2.3517 -2.3517 3.9044 3.9044 3.9494 3.9494 4.8438 4.8438 5.0084 5.0084 5.0898 5.0898 5.3075 5.3075 5.5030 5.5030 5.7126 5.7126 5.8509 5.8509 5.8807 5.8807 6.1144 6.1144 6.3471 6.3471 6.3996 6.3996 6.5758 6.5758 7.0151 7.0151 7.7553 7.7553 7.9683 7.9683 8.2093 8.2093 8.5622 8.5622 9.4613 9.4613 9.5259 9.5259 9.6787 9.6787 10.1238 10.1238 10.6848 10.6848 10.9301 10.9301 10.9907 10.9907 11.4705 11.4705 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5723 0.2975 ( 8236 PWs) bands (ev): -55.8320 -55.8320 -55.8111 -55.8111 -30.2397 -30.2397 -30.2104 -30.2104 -29.4691 -29.4691 -29.4407 -29.4407 -29.3609 -29.3609 -29.2272 -29.2272 -18.4065 -18.4065 -18.3999 -18.3999 -5.2949 -5.2865 -5.2263 -5.2100 -4.3686 -4.3391 -3.9359 -3.8949 -3.7158 -3.7024 -3.3161 -3.3142 -3.1217 -3.0915 -3.0470 -3.0422 -2.8220 -2.8121 -2.6076 -2.5888 -2.4986 -2.4965 -2.3783 -2.3599 3.9705 3.9722 4.3990 4.4015 4.8483 4.8556 4.8797 4.8867 5.0570 5.0606 5.1921 5.1947 5.3495 5.3536 5.5448 5.5462 5.5875 5.5913 6.0316 6.0332 6.1845 6.1908 6.2940 6.2952 6.9027 6.9062 6.9816 6.9856 7.1908 7.2009 7.2411 7.2566 7.7272 7.7279 8.0019 8.0032 9.2633 9.2651 9.5104 9.5175 9.5684 9.5833 9.6809 9.6893 10.0287 10.0415 10.5013 10.5013 10.7112 10.7167 11.2142 11.2156 11.5677 11.5687 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5723-0.5951 ( 8244 PWs) bands (ev): -55.8216 -55.8216 -55.8216 -55.8216 -30.2233 -30.2233 -30.2233 -30.2233 -29.4545 -29.4545 -29.4545 -29.4545 -29.2969 -29.2969 -29.2969 -29.2969 -18.4025 -18.4025 -18.4025 -18.4025 -5.2662 -5.2662 -5.2502 -5.2502 -4.1270 -4.1270 -4.0894 -4.0894 -3.6001 -3.6001 -3.5806 -3.5806 -3.2029 -3.2029 -3.1583 -3.1583 -2.6642 -2.6642 -2.6525 -2.6525 -2.3511 -2.3511 -2.3410 -2.3410 4.2590 4.2590 4.2620 4.2620 4.8992 4.8992 4.9011 4.9011 5.1455 5.1455 5.1521 5.1521 5.5236 5.5236 5.5282 5.5282 5.9006 5.9006 5.9042 5.9042 5.9883 5.9883 5.9981 5.9981 6.9808 6.9808 6.9808 6.9808 7.1941 7.1941 7.1966 7.1966 8.0575 8.0575 8.0650 8.0650 9.4748 9.4748 9.5008 9.5008 9.6781 9.6781 9.6981 9.6981 10.0909 10.0909 10.0937 10.0937 10.9327 10.9327 10.9335 10.9335 11.6021 11.6022 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1392-0.0000 ( 8219 PWs) bands (ev): -55.8363 -55.8363 -55.8068 -55.8068 -30.2477 -30.2477 -30.2061 -30.2061 -29.4754 -29.4754 -29.4357 -29.4357 -29.3851 -29.3851 -29.1970 -29.1970 -18.4130 -18.4130 -18.3952 -18.3952 -5.2188 -5.2151 -5.1769 -5.1713 -4.5011 -4.4964 -3.7768 -3.7595 -3.5902 -3.5519 -3.2380 -3.2260 -3.1041 -3.0630 -2.9548 -2.9523 -2.9257 -2.9091 -2.8875 -2.8787 -2.5503 -2.5477 -2.4704 -2.4636 3.6674 3.6695 4.0350 4.0409 4.4479 4.4508 4.9405 4.9621 5.0678 5.0776 5.5125 5.5311 5.6300 5.6520 5.6721 5.6851 5.8221 5.8367 6.0145 6.0196 6.2070 6.2149 6.6005 6.6038 6.6335 6.6351 6.9901 7.0075 7.2076 7.2232 7.8502 7.8527 8.1311 8.1555 8.3996 8.4033 8.5084 8.5201 9.3943 9.4017 9.5475 9.5510 9.6875 9.6996 9.9000 9.9052 10.4752 10.4760 10.7751 10.7758 10.9365 10.9406 11.8331 11.8366 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2439 0.1574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1392 0.2975 ( 8222 PWs) bands (ev): -55.8320 -55.8320 -55.8111 -55.8111 -30.2397 -30.2397 -30.2104 -30.2104 -29.4691 -29.4691 -29.4407 -29.4407 -29.3609 -29.3609 -29.2272 -29.2272 -18.4097 -18.4097 -18.3971 -18.3971 -5.2277 -5.2221 -5.1982 -5.1849 -4.4039 -4.3914 -3.8612 -3.8317 -3.6083 -3.5948 -3.3244 -3.2997 -3.0877 -3.0722 -2.9863 -2.9800 -2.9426 -2.9315 -2.7391 -2.7236 -2.5919 -2.5740 -2.5106 -2.4919 3.8739 3.8754 4.1544 4.1556 4.6849 4.6881 4.9523 4.9690 5.0068 5.0235 5.1452 5.1504 5.4080 5.4176 5.6372 5.6402 5.7168 5.7198 6.0805 6.0841 6.2579 6.2622 6.8587 6.8764 7.0331 7.0434 7.0841 7.1029 7.3030 7.3086 7.6284 7.6336 8.0347 8.0478 8.1139 8.1266 9.0964 9.1083 9.4545 9.4610 9.5501 9.5549 9.7325 9.7433 9.8504 9.8617 10.5626 10.5665 10.8161 10.8222 11.0575 11.0591 11.7275 11.7347 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1392-0.5951 ( 8216 PWs) bands (ev): -55.8216 -55.8216 -55.8216 -55.8216 -30.2233 -30.2233 -30.2233 -30.2233 -29.4545 -29.4545 -29.4545 -29.4545 -29.2969 -29.2969 -29.2969 -29.2969 -18.4027 -18.4027 -18.4027 -18.4027 -5.2305 -5.2305 -5.2189 -5.2189 -4.1388 -4.1388 -4.1132 -4.1132 -3.4527 -3.4527 -3.4095 -3.4095 -3.1725 -3.1725 -3.1208 -3.1208 -2.7929 -2.7929 -2.7730 -2.7730 -2.5321 -2.5321 -2.5109 -2.5109 4.2775 4.2775 4.2813 4.2813 4.7069 4.7069 4.7146 4.7146 5.0526 5.0526 5.0745 5.0745 5.6715 5.6715 5.6793 5.6793 5.8826 5.8826 5.8925 5.8925 6.0022 6.0022 6.0113 6.0113 7.3735 7.3735 7.3928 7.3928 7.6854 7.6854 7.7038 7.7038 8.1427 8.1427 8.1578 8.1578 9.4898 9.4898 9.5118 9.5118 9.6341 9.6341 9.6561 9.6561 9.8850 9.8850 9.8959 9.8959 11.2650 11.2650 11.2759 11.2760 11.6483 11.6532 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4253-0.0000 ( 8264 PWs) bands (ev): -55.8363 -55.8363 -55.8068 -55.8068 -30.2477 -30.2477 -30.2061 -30.2061 -29.4754 -29.4754 -29.4357 -29.4357 -29.3851 -29.3851 -29.1970 -29.1970 -18.4085 -18.4085 -18.3992 -18.3992 -5.3202 -5.3059 -5.2013 -5.1962 -4.4284 -4.4045 -3.9603 -3.9498 -3.6016 -3.5940 -3.1572 -3.1520 -3.0294 -3.0199 -2.9977 -2.9812 -2.8049 -2.7999 -2.7671 -2.7204 -2.5515 -2.5480 -2.4438 -2.4352 3.9396 3.9423 4.1786 4.1801 4.3673 4.3702 4.9709 4.9787 5.1936 5.1992 5.3680 5.3729 5.5225 5.5311 5.6368 5.6507 5.8904 5.8936 5.9535 5.9652 6.1112 6.1154 6.3806 6.3841 6.5744 6.5772 6.7639 6.7659 6.8246 6.8355 7.3439 7.3546 8.0546 8.0583 8.2119 8.2209 8.6248 8.6258 9.3900 9.4012 9.5917 9.6016 9.6818 9.6890 10.0418 10.0431 10.6143 10.6157 10.9096 10.9144 10.9803 10.9833 11.7936 11.8032 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3067 0.1629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4253 0.2975 ( 8213 PWs) bands (ev): -55.8320 -55.8320 -55.8111 -55.8111 -30.2397 -30.2397 -30.2104 -30.2104 -29.4691 -29.4691 -29.4407 -29.4407 -29.3609 -29.3609 -29.2272 -29.2272 -18.4065 -18.4065 -18.3999 -18.3999 -5.2859 -5.2785 -5.2249 -5.2163 -4.3944 -4.3587 -3.9501 -3.9224 -3.7028 -3.6861 -3.3232 -3.2945 -3.1068 -3.0785 -2.9910 -2.9857 -2.7784 -2.7694 -2.6137 -2.6108 -2.5585 -2.5573 -2.4049 -2.3919 4.2788 4.2818 4.2935 4.2941 4.5293 4.5323 4.9028 4.9101 5.0348 5.0410 5.0594 5.0597 5.5035 5.5051 5.6062 5.6070 5.6702 5.6724 5.8740 5.8776 6.2906 6.2981 6.5890 6.5903 6.6063 6.6082 6.9616 6.9670 7.2235 7.2521 7.4227 7.4448 7.7044 7.7149 7.7416 7.7427 9.3467 9.3538 9.4518 9.4588 9.6034 9.6146 9.6993 9.7026 9.9675 9.9694 10.5499 10.5567 10.8212 10.8229 10.9212 10.9279 11.7536 11.7542 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9141 0.8639 0.0047 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4253-0.5951 ( 8214 PWs) bands (ev): -55.8216 -55.8216 -55.8216 -55.8216 -30.2233 -30.2233 -30.2233 -30.2233 -29.4545 -29.4545 -29.4545 -29.4545 -29.2969 -29.2969 -29.2969 -29.2969 -18.4025 -18.4025 -18.4025 -18.4025 -5.2628 -5.2628 -5.2458 -5.2458 -4.1741 -4.1741 -4.0860 -4.0860 -3.6965 -3.6965 -3.4929 -3.4929 -3.0937 -3.0937 -3.0694 -3.0694 -2.8405 -2.8405 -2.5960 -2.5960 -2.4322 -2.4322 -2.3007 -2.3007 4.4877 4.4877 4.4915 4.4915 4.6101 4.6101 4.6168 4.6168 5.1138 5.1138 5.1356 5.1356 5.5097 5.5097 5.5136 5.5136 5.9469 5.9469 5.9586 5.9586 6.0244 6.0244 6.0430 6.0430 7.0520 7.0520 7.0605 7.0605 7.2854 7.2854 7.3072 7.3072 7.8260 7.8260 7.8403 7.8403 9.4510 9.4510 9.4909 9.4909 9.7012 9.7012 9.7275 9.7275 10.0665 10.0665 10.0725 10.0725 11.1392 11.1393 11.1504 11.1505 11.4240 11.4275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0050 0.0050 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4331 0.0000 ( 8236 PWs) bands (ev): -55.8363 -55.8363 -55.8068 -55.8068 -30.2477 -30.2477 -30.2061 -30.2061 -29.4754 -29.4754 -29.4357 -29.4357 -29.3851 -29.3851 -29.1970 -29.1970 -18.4075 -18.4075 -18.4001 -18.4001 -5.3149 -5.2994 -5.2033 -5.1996 -4.4143 -4.3950 -3.9730 -3.9709 -3.6255 -3.6067 -3.2007 -3.1638 -3.1054 -3.0737 -2.9652 -2.9461 -2.8228 -2.8025 -2.7152 -2.7037 -2.5433 -2.5407 -2.3826 -2.3762 3.9388 3.9425 4.2339 4.2386 4.4092 4.4117 4.9633 4.9729 5.2549 5.2556 5.2978 5.3056 5.5190 5.5249 5.6276 5.6468 5.8412 5.8512 5.9627 5.9680 6.0052 6.0097 6.2514 6.2635 6.6861 6.6912 6.7281 6.7403 6.8819 6.8934 7.4072 7.4145 7.9838 7.9896 8.2271 8.2348 8.6068 8.6160 9.4112 9.4178 9.5372 9.5449 9.7855 9.7986 9.9649 9.9729 10.7005 10.7062 10.8049 10.8071 10.9508 10.9530 11.7299 11.7337 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0851 0.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4331 0.2975 ( 8237 PWs) bands (ev): -55.8320 -55.8320 -55.8111 -55.8111 -30.2397 -30.2397 -30.2104 -30.2104 -29.4691 -29.4691 -29.4407 -29.4407 -29.3609 -29.3609 -29.2272 -29.2272 -18.4058 -18.4058 -18.4005 -18.4005 -5.2836 -5.2713 -5.2273 -5.2212 -4.3817 -4.3438 -3.9655 -3.9201 -3.7351 -3.7062 -3.3455 -3.2981 -3.1236 -3.1131 -3.0095 -2.9859 -2.7845 -2.7689 -2.6061 -2.5877 -2.5463 -2.5341 -2.3560 -2.3475 4.2496 4.2536 4.3942 4.3982 4.5468 4.5497 4.9297 4.9401 4.9857 4.9968 5.1299 5.1415 5.4209 5.4313 5.5487 5.5557 5.6568 5.6665 5.8579 5.8697 6.3464 6.3631 6.4849 6.4947 6.5749 6.5841 6.9995 7.0130 7.2456 7.2575 7.4206 7.4342 7.6830 7.6995 7.7180 7.7380 9.2976 9.3124 9.4135 9.4229 9.5697 9.5800 9.8059 9.8146 9.9050 9.9157 10.5546 10.5627 10.7010 10.7065 11.0479 11.0511 11.6989 11.7000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9925 0.0732 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4331-0.5951 ( 8226 PWs) bands (ev): -55.8216 -55.8216 -55.8216 -55.8216 -30.2233 -30.2233 -30.2233 -30.2233 -29.4545 -29.4545 -29.4545 -29.4545 -29.2969 -29.2969 -29.2969 -29.2969 -18.4025 -18.4025 -18.4025 -18.4025 -5.2613 -5.2613 -5.2482 -5.2482 -4.1687 -4.1687 -4.0626 -4.0626 -3.7342 -3.7342 -3.5062 -3.5062 -3.1389 -3.1389 -3.0776 -3.0776 -2.8013 -2.8013 -2.5941 -2.5941 -2.4094 -2.4094 -2.2787 -2.2787 4.4978 4.4978 4.5022 4.5022 4.6620 4.6620 4.6705 4.6705 5.1049 5.1049 5.1281 5.1281 5.4657 5.4657 5.4825 5.4825 5.9398 5.9398 5.9522 5.9522 6.0813 6.0813 6.0875 6.0875 6.8643 6.8643 6.8738 6.8738 7.4183 7.4183 7.4458 7.4458 7.7844 7.7844 7.7998 7.7998 9.3783 9.3783 9.4115 9.4115 9.7343 9.7343 9.7556 9.7556 10.0739 10.0739 10.0809 10.0809 11.0678 11.0678 11.0765 11.0765 11.5221 11.5232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5103 0.5103 0.0837 0.0837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1470 0.0000 ( 8218 PWs) bands (ev): -55.8363 -55.8363 -55.8068 -55.8068 -30.2477 -30.2477 -30.2061 -30.2061 -29.4754 -29.4754 -29.4357 -29.4357 -29.3851 -29.3851 -29.1970 -29.1970 -18.4125 -18.4125 -18.3956 -18.3956 -5.2113 -5.2012 -5.1826 -5.1759 -4.4956 -4.4946 -3.7834 -3.7807 -3.5945 -3.5599 -3.3398 -3.3113 -3.0881 -3.0815 -2.9716 -2.9580 -2.8706 -2.8650 -2.8425 -2.8342 -2.5595 -2.5589 -2.4236 -2.4224 3.7059 3.7094 4.0541 4.0643 4.4776 4.4787 4.8659 4.8702 5.1151 5.1282 5.5549 5.5723 5.6043 5.6124 5.6319 5.6579 5.7971 5.8099 5.9798 5.9896 6.2301 6.2395 6.5907 6.5964 6.6682 6.6751 6.8600 6.8618 7.2071 7.2208 7.9705 7.9737 8.1810 8.2027 8.3668 8.3701 8.4171 8.4320 9.3838 9.3907 9.6298 9.6375 9.6860 9.6937 9.7941 9.8102 10.5401 10.5448 10.7633 10.7641 10.8154 10.8180 11.7956 11.7966 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4105 0.2965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1470 0.2975 ( 8216 PWs) bands (ev): -55.8320 -55.8320 -55.8111 -55.8111 -30.2397 -30.2397 -30.2104 -30.2104 -29.4691 -29.4691 -29.4407 -29.4407 -29.3609 -29.3609 -29.2272 -29.2272 -18.4094 -18.4094 -18.3974 -18.3974 -5.2184 -5.2127 -5.1993 -5.1986 -4.3908 -4.3850 -3.8588 -3.8315 -3.6409 -3.6374 -3.3646 -3.3356 -3.1157 -3.0943 -2.9862 -2.9787 -2.9042 -2.8995 -2.7306 -2.7016 -2.5602 -2.5591 -2.4795 -2.4770 3.9121 3.9135 4.1777 4.1778 4.7382 4.7382 4.9062 4.9069 4.9783 4.9806 5.2088 5.2210 5.3858 5.3866 5.6521 5.6599 5.6978 5.6989 5.9689 5.9753 6.3539 6.3605 6.8594 6.8624 6.9133 6.9193 7.1646 7.1668 7.2356 7.2410 7.6475 7.6680 7.9939 8.0033 8.1864 8.1967 9.0353 9.0470 9.3700 9.3771 9.6178 9.6311 9.6568 9.6592 9.8813 9.8915 10.5686 10.5737 10.6915 10.6919 11.1831 11.1845 11.6942 11.6965 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6576 0.5326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1470-0.5951 ( 8202 PWs) bands (ev): -55.8216 -55.8216 -55.8216 -55.8216 -30.2233 -30.2233 -30.2233 -30.2233 -29.4545 -29.4545 -29.4545 -29.4545 -29.2969 -29.2969 -29.2969 -29.2969 -18.4027 -18.4027 -18.4027 -18.4027 -5.2263 -5.2263 -5.2234 -5.2234 -4.1249 -4.1249 -4.1072 -4.1072 -3.4768 -3.4768 -3.4690 -3.4690 -3.1669 -3.1669 -3.1407 -3.1407 -2.7524 -2.7524 -2.7454 -2.7454 -2.5188 -2.5188 -2.5062 -2.5062 4.3257 4.3257 4.3313 4.3313 4.7070 4.7070 4.7074 4.7074 5.0550 5.0550 5.0553 5.0553 5.6363 5.6363 5.6443 5.6443 5.9507 5.9507 5.9525 5.9525 5.9728 5.9728 5.9754 5.9754 7.2982 7.2982 7.3010 7.3010 7.7039 7.7039 7.7050 7.7050 8.1728 8.1728 8.1772 8.1772 9.3285 9.3285 9.3319 9.3319 9.7431 9.7431 9.7471 9.7471 9.8878 9.8878 9.8931 9.8931 11.2394 11.2394 11.2430 11.2430 11.7159 11.7190 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9760 0.9760 0.9694 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2784 0.0000 ( 8240 PWs) bands (ev): -55.8363 -55.8363 -55.8068 -55.8068 -30.2477 -30.2477 -30.2061 -30.2061 -29.4754 -29.4754 -29.4357 -29.4357 -29.3851 -29.3851 -29.1970 -29.1970 -18.4085 -18.4085 -18.3992 -18.3992 -5.3130 -5.3130 -5.2044 -5.2044 -4.4050 -4.4050 -3.9343 -3.9343 -3.5813 -3.5813 -3.2432 -3.2432 -3.0317 -3.0317 -2.9410 -2.9410 -2.8712 -2.8712 -2.7224 -2.7224 -2.5794 -2.5794 -2.3517 -2.3517 3.9043 3.9043 3.9494 3.9494 4.8438 4.8438 5.0084 5.0084 5.0899 5.0899 5.3075 5.3075 5.5030 5.5030 5.7126 5.7126 5.8509 5.8509 5.8807 5.8807 6.1144 6.1144 6.3472 6.3472 6.3996 6.3996 6.5757 6.5757 7.0151 7.0151 7.7552 7.7552 7.9683 7.9683 8.2092 8.2092 8.5622 8.5622 9.4613 9.4613 9.5259 9.5259 9.6787 9.6787 10.1238 10.1238 10.6848 10.6848 10.9301 10.9301 10.9907 10.9907 11.4705 11.4705 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2784 0.2975 ( 8236 PWs) bands (ev): -55.8320 -55.8320 -55.8111 -55.8111 -30.2397 -30.2397 -30.2104 -30.2104 -29.4691 -29.4691 -29.4407 -29.4407 -29.3609 -29.3609 -29.2272 -29.2272 -18.4065 -18.4065 -18.3999 -18.3999 -5.2949 -5.2865 -5.2263 -5.2100 -4.3686 -4.3391 -3.9359 -3.8949 -3.7158 -3.7024 -3.3160 -3.3142 -3.1216 -3.0915 -3.0470 -3.0422 -2.8220 -2.8121 -2.6076 -2.5888 -2.4986 -2.4965 -2.3784 -2.3600 3.9705 3.9722 4.3990 4.4015 4.8483 4.8556 4.8797 4.8867 5.0570 5.0606 5.1922 5.1947 5.3496 5.3536 5.5448 5.5461 5.5875 5.5913 6.0316 6.0333 6.1846 6.1908 6.2940 6.2953 6.9027 6.9062 6.9817 6.9856 7.1908 7.2009 7.2411 7.2566 7.7272 7.7279 8.0019 8.0032 9.2633 9.2651 9.5104 9.5175 9.5684 9.5833 9.6809 9.6893 10.0287 10.0415 10.5013 10.5013 10.7112 10.7167 11.2142 11.2156 11.5677 11.5688 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2784-0.5951 ( 8244 PWs) bands (ev): -55.8216 -55.8216 -55.8216 -55.8216 -30.2233 -30.2233 -30.2233 -30.2233 -29.4545 -29.4545 -29.4545 -29.4545 -29.2969 -29.2969 -29.2969 -29.2969 -18.4025 -18.4025 -18.4025 -18.4025 -5.2662 -5.2662 -5.2502 -5.2502 -4.1270 -4.1270 -4.0894 -4.0894 -3.6000 -3.6000 -3.5805 -3.5805 -3.2029 -3.2029 -3.1583 -3.1583 -2.6642 -2.6642 -2.6526 -2.6526 -2.3511 -2.3511 -2.3410 -2.3410 4.2590 4.2590 4.2619 4.2619 4.8992 4.8992 4.9011 4.9011 5.1455 5.1455 5.1520 5.1520 5.5237 5.5237 5.5282 5.5282 5.9006 5.9006 5.9042 5.9042 5.9883 5.9883 5.9981 5.9981 6.9808 6.9808 6.9809 6.9809 7.1941 7.1941 7.1966 7.1966 8.0574 8.0574 8.0649 8.0649 9.4748 9.4748 9.5008 9.5008 9.6781 9.6781 9.6981 9.6981 10.0909 10.0909 10.0937 10.0937 10.9327 10.9327 10.9335 10.9335 11.6020 11.6022 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0078 0.0000 ( 8236 PWs) bands (ev): -55.8363 -55.8363 -55.8068 -55.8068 -30.2477 -30.2477 -30.2061 -30.2061 -29.4754 -29.4754 -29.4357 -29.4357 -29.3851 -29.3851 -29.1970 -29.1970 -18.4075 -18.4075 -18.4001 -18.4001 -5.3149 -5.2994 -5.2033 -5.1996 -4.4143 -4.3950 -3.9730 -3.9709 -3.6255 -3.6067 -3.2007 -3.1638 -3.1054 -3.0737 -2.9652 -2.9460 -2.8228 -2.8025 -2.7152 -2.7037 -2.5433 -2.5407 -2.3827 -2.3762 3.9388 3.9425 4.2339 4.2386 4.4092 4.4117 4.9633 4.9729 5.2549 5.2556 5.2978 5.3056 5.5190 5.5249 5.6276 5.6468 5.8412 5.8512 5.9627 5.9680 6.0052 6.0097 6.2514 6.2635 6.6861 6.6912 6.7282 6.7403 6.8819 6.8934 7.4072 7.4145 7.9838 7.9896 8.2271 8.2348 8.6068 8.6160 9.4112 9.4178 9.5372 9.5448 9.7855 9.7985 9.9650 9.9729 10.7005 10.7062 10.8049 10.8071 10.9508 10.9530 11.7299 11.7337 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0851 0.0541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0078 0.2975 ( 8237 PWs) bands (ev): -55.8320 -55.8320 -55.8111 -55.8111 -30.2397 -30.2397 -30.2104 -30.2104 -29.4691 -29.4691 -29.4407 -29.4407 -29.3609 -29.3609 -29.2272 -29.2272 -18.4058 -18.4058 -18.4005 -18.4005 -5.2836 -5.2713 -5.2273 -5.2212 -4.3817 -4.3438 -3.9655 -3.9201 -3.7351 -3.7062 -3.3454 -3.2980 -3.1236 -3.1131 -3.0095 -2.9859 -2.7845 -2.7689 -2.6060 -2.5876 -2.5464 -2.5341 -2.3560 -2.3475 4.2496 4.2535 4.3942 4.3982 4.5468 4.5497 4.9297 4.9401 4.9857 4.9968 5.1299 5.1415 5.4209 5.4313 5.5487 5.5557 5.6568 5.6665 5.8579 5.8697 6.3464 6.3631 6.4850 6.4947 6.5749 6.5841 6.9995 7.0130 7.2456 7.2575 7.4206 7.4342 7.6830 7.6995 7.7181 7.7380 9.2976 9.3124 9.4135 9.4229 9.5697 9.5800 9.8059 9.8146 9.9050 9.9157 10.5546 10.5627 10.7010 10.7065 11.0479 11.0511 11.6989 11.7001 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9925 0.0732 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0078-0.5951 ( 8226 PWs) bands (ev): -55.8216 -55.8216 -55.8216 -55.8216 -30.2233 -30.2233 -30.2233 -30.2233 -29.4545 -29.4545 -29.4545 -29.4545 -29.2969 -29.2969 -29.2969 -29.2969 -18.4025 -18.4025 -18.4025 -18.4025 -5.2613 -5.2613 -5.2482 -5.2482 -4.1687 -4.1687 -4.0627 -4.0627 -3.7342 -3.7342 -3.5062 -3.5062 -3.1389 -3.1389 -3.0776 -3.0776 -2.8013 -2.8013 -2.5941 -2.5941 -2.4094 -2.4094 -2.2787 -2.2787 4.4978 4.4978 4.5021 4.5021 4.6620 4.6620 4.6705 4.6705 5.1049 5.1049 5.1281 5.1281 5.4657 5.4657 5.4825 5.4825 5.9398 5.9398 5.9522 5.9522 6.0813 6.0813 6.0875 6.0875 6.8643 6.8643 6.8739 6.8739 7.4183 7.4183 7.4458 7.4458 7.7844 7.7844 7.7998 7.7998 9.3783 9.3783 9.4115 9.4115 9.7343 9.7343 9.7556 9.7556 10.0739 10.0739 10.0809 10.0809 11.0678 11.0678 11.0765 11.0765 11.5209 11.5237 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5104 0.5104 0.0837 0.0837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8506 0.0000 ( 8246 PWs) bands (ev): -55.8363 -55.8363 -55.8068 -55.8068 -30.2477 -30.2477 -30.2061 -30.2061 -29.4754 -29.4754 -29.4357 -29.4357 -29.3851 -29.3851 -29.1970 -29.1970 -18.4061 -18.4061 -18.4015 -18.4015 -5.2997 -5.2997 -5.2095 -5.2095 -4.3835 -4.3835 -3.9794 -3.9794 -3.5935 -3.5935 -3.3439 -3.3439 -3.0552 -3.0552 -2.9781 -2.9781 -2.8130 -2.8130 -2.6355 -2.6355 -2.5746 -2.5746 -2.2882 -2.2882 3.9603 3.9603 4.0264 4.0264 4.8993 4.8993 5.0055 5.0055 5.0267 5.0267 5.3090 5.3090 5.5716 5.5716 5.6046 5.6046 5.6779 5.6779 5.8406 5.8406 6.2799 6.2799 6.2915 6.2915 6.3398 6.3398 6.6282 6.6282 6.8999 6.8999 7.8992 7.8992 7.9143 7.9143 8.1985 8.1985 8.4865 8.4865 9.4022 9.4022 9.6884 9.6884 9.7366 9.7366 9.9451 9.9451 10.6855 10.6855 10.8093 10.8093 10.9403 10.9403 11.4634 11.4634 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1526 0.1526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8506 0.2975 ( 8222 PWs) bands (ev): -55.8320 -55.8320 -55.8111 -55.8111 -30.2397 -30.2397 -30.2104 -30.2104 -29.4691 -29.4691 -29.4407 -29.4407 -29.3609 -29.3609 -29.2272 -29.2272 -18.4048 -18.4048 -18.4015 -18.4015 -5.2797 -5.2797 -5.2255 -5.2255 -4.3292 -4.3292 -3.9358 -3.9358 -3.7514 -3.7514 -3.3718 -3.3717 -3.1372 -3.1371 -3.0581 -3.0581 -2.7698 -2.7698 -2.5596 -2.5596 -2.4758 -2.4758 -2.3211 -2.3211 4.0644 4.0644 4.4422 4.4422 4.8942 4.8942 4.9073 4.9073 5.0488 5.0488 5.1710 5.1710 5.2870 5.2870 5.5161 5.5161 5.5786 5.5786 6.1055 6.1055 6.1237 6.1237 6.2789 6.2789 6.8325 6.8325 6.8876 6.8876 7.1804 7.1804 7.2460 7.2460 7.6990 7.6990 8.0834 8.0834 9.1587 9.1587 9.3636 9.3636 9.7189 9.7189 9.7344 9.7344 9.9408 9.9408 10.4761 10.4761 10.5852 10.5852 11.3342 11.3342 11.5285 11.5285 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7552 0.7552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8506-0.5951 ( 8224 PWs) bands (ev): -55.8216 -55.8216 -55.8216 -55.8216 -30.2233 -30.2233 -30.2233 -30.2233 -29.4545 -29.4545 -29.4545 -29.4545 -29.2969 -29.2969 -29.2969 -29.2969 -18.4025 -18.4025 -18.4025 -18.4025 -5.2583 -5.2583 -5.2583 -5.2583 -4.0821 -4.0821 -4.0821 -4.0821 -3.6607 -3.6607 -3.6607 -3.6607 -3.1878 -3.1878 -3.1878 -3.1878 -2.6154 -2.6154 -2.6154 -2.6154 -2.3293 -2.3293 -2.3293 -2.3293 4.3386 4.3386 4.3386 4.3386 4.8873 4.8873 4.8873 4.8873 5.1863 5.1863 5.1863 5.1863 5.4769 5.4769 5.4769 5.4769 5.9004 5.9004 5.9004 5.9004 6.0436 6.0436 6.0436 6.0436 6.8430 6.8430 6.8430 6.8430 7.1349 7.1349 7.1349 7.1349 8.1261 8.1261 8.1261 8.1261 9.2796 9.2796 9.2796 9.2796 9.7694 9.7694 9.7694 9.7694 10.0982 10.0982 10.0982 10.0982 10.8786 10.8786 10.8786 10.8786 11.7285 11.7285 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3789 ev ! total energy = -543.27348509 Ry Harris-Foulkes estimate = -543.27348509 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -236.63497578 Ry hartree contribution = 151.80701299 Ry xc contribution = -112.06603184 Ry ewald contribution = -346.37889478 Ry smearing contrib. (-TS) = -0.00059569 Ry convergence has been achieved in 13 iterations Writing output data file BaVS3.save init_run : 6.25s CPU 7.37s WALL ( 1 calls) electrons : 202.87s CPU 208.72s WALL ( 1 calls) Called by init_run: wfcinit : 4.88s CPU 5.52s WALL ( 1 calls) potinit : 0.16s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 167.08s CPU 170.18s WALL ( 14 calls) sum_band : 30.73s CPU 31.93s WALL ( 14 calls) v_of_rho : 0.34s CPU 0.35s WALL ( 14 calls) v_h : 0.02s CPU 0.03s WALL ( 14 calls) v_xc : 0.32s CPU 0.32s WALL ( 14 calls) newd : 4.34s CPU 4.93s WALL ( 14 calls) mix_rho : 0.21s CPU 0.22s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.33s WALL ( 870 calls) cegterg : 159.25s CPU 162.35s WALL ( 420 calls) Called by sum_band: sum_band:bec : 4.65s CPU 4.76s WALL ( 420 calls) addusdens : 3.61s CPU 4.33s WALL ( 14 calls) Called by *egterg: h_psi : 105.28s CPU 107.71s WALL ( 1843 calls) s_psi : 10.25s CPU 10.32s WALL ( 1843 calls) g_psi : 0.10s CPU 0.12s WALL ( 1393 calls) cdiaghg : 33.10s CPU 32.69s WALL ( 1783 calls) cegterg:over : 5.40s CPU 5.46s WALL ( 1393 calls) cegterg:upda : 1.30s CPU 1.74s WALL ( 1393 calls) cegterg:last : 0.58s CPU 0.72s WALL ( 420 calls) Called by h_psi: h_psi:vloc : 92.95s CPU 93.80s WALL ( 1843 calls) h_psi:vnl : 12.29s CPU 13.80s WALL ( 1843 calls) add_vuspsi : 7.96s CPU 8.39s WALL ( 1843 calls) General routines calbec : 6.07s CPU 7.47s WALL ( 2263 calls) fft : 1.23s CPU 1.28s WALL ( 428 calls) ffts : 0.10s CPU 0.07s WALL ( 112 calls) fftw : 112.21s CPU 106.58s WALL ( 501640 calls) interpolate : 0.29s CPU 0.29s WALL ( 112 calls) Parallel routines fft_scatter : 108.86s CPU 72.24s WALL ( 502180 calls) PWSCF : 3m37.86s CPU 3m49.77s WALL This run was terminated on: 11:19:11 25Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=