Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:48:36 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 25 7 3101 1490 218 Max 42 26 9 3107 1517 227 Sum 2957 1819 509 223517 108279 16103 bravais-lattice index = 14 lattice parameter (alat) = 10.6203 a.u. unit-cell volume = 2267.6873 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 10.620260 celldm(2)= 1.014235 celldm(3)= 1.866548 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.014235 0.000000 ) a(3) = ( 0.000000 0.000000 1.866548 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.985965 -0.000000 ) b(3) = ( 0.000000 0.000000 0.535748 ) PseudoPot. # 1 for O read from file: /users/gautes/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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9332740 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5071174 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9332740 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5071174 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1785828), wk = 0.0416667 k( 3) = ( 0.0000000 0.2464912 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2464912 0.1785828), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4929825 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4929825 0.1785828), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.1785828), wk = 0.0833333 k( 9) = ( 0.2500000 0.2464912 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2464912 0.1785828), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4929825 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4929825 0.1785828), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.1785828), wk = 0.0416667 k( 15) = ( -0.5000000 0.2464912 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2464912 0.1785828), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4929825 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4929825 0.1785828), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 223517 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 108279 G-vectors FFT dimensions: ( 48, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 412, 164) NL pseudopotentials 1.13 Mb ( 206, 360) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3107) G-vector shells 0.01 Mb ( 1574) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.12 Mb ( 412, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.80 Mb ( 360, 2, 164) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.99968, renormalised to 136.00000 Starting wfc are 160 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 8.8 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 30.4 secs total energy = -844.01595208 Ry Harris-Foulkes estimate = -848.33743994 Ry estimated scf accuracy < 5.57404298 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 55.2 secs total energy = -844.50792743 Ry Harris-Foulkes estimate = -848.96309767 Ry estimated scf accuracy < 9.95682877 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 75.6 secs total energy = -846.61213870 Ry Harris-Foulkes estimate = -846.98417947 Ry estimated scf accuracy < 1.05008220 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.0 secs total energy = -846.71353166 Ry Harris-Foulkes estimate = -846.74533830 Ry estimated scf accuracy < 0.07942480 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 3.7 total cpu time spent up to now is 111.7 secs total energy = -846.74885673 Ry Harris-Foulkes estimate = -846.75315211 Ry estimated scf accuracy < 0.01631176 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.8 total cpu time spent up to now is 126.7 secs total energy = -846.74775693 Ry Harris-Foulkes estimate = -846.75014862 Ry estimated scf accuracy < 0.00739087 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-06, avg # of iterations = 3.5 total cpu time spent up to now is 147.4 secs total energy = -846.74927761 Ry Harris-Foulkes estimate = -846.74962563 Ry estimated scf accuracy < 0.00075441 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-07, avg # of iterations = 4.1 total cpu time spent up to now is 169.1 secs total energy = -846.74943431 Ry Harris-Foulkes estimate = -846.74947623 Ry estimated scf accuracy < 0.00010049 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 188.3 secs total energy = -846.74945227 Ry Harris-Foulkes estimate = -846.74945719 Ry estimated scf accuracy < 0.00001192 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-09, avg # of iterations = 3.0 total cpu time spent up to now is 208.5 secs total energy = -846.74945434 Ry Harris-Foulkes estimate = -846.74945574 Ry estimated scf accuracy < 0.00000438 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 223.8 secs total energy = -846.74945455 Ry Harris-Foulkes estimate = -846.74945474 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-10, avg # of iterations = 3.0 total cpu time spent up to now is 246.5 secs total energy = -846.74945481 Ry Harris-Foulkes estimate = -846.74945484 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-11, avg # of iterations = 1.2 total cpu time spent up to now is 261.4 secs total energy = -846.74945482 Ry Harris-Foulkes estimate = -846.74945482 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 281.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13443 PWs) bands (ev): -22.6673 -22.6673 -22.6062 -22.6062 -22.5184 -22.5184 -22.4924 -22.4924 -21.1074 -21.1074 -21.0988 -21.0988 -21.0840 -21.0840 -20.9898 -20.9898 -20.9126 -20.9126 -20.8417 -20.8417 -20.8258 -20.8258 -20.8016 -20.8016 -17.5469 -17.5469 -17.5426 -17.5426 -17.1486 -17.1486 -17.1362 -17.1362 -10.7744 -10.7744 -10.4498 -10.4498 -9.8812 -9.8812 -9.5146 -9.5146 -5.7756 -5.7756 -5.5134 -5.5134 -5.4684 -5.4684 -5.3496 -5.3496 -5.2049 -5.2049 -4.9778 -4.9778 -4.6633 -4.6633 -4.5378 -4.5378 -3.9338 -3.9338 -3.8040 -3.8040 -3.7026 -3.7026 -3.3696 -3.3696 -2.9664 -2.9664 -2.6723 -2.6723 -2.4769 -2.4769 -2.4619 -2.4619 -2.4001 -2.4001 -2.3146 -2.3146 -2.2993 -2.2993 -2.2747 -2.2747 -1.9476 -1.9476 -1.9066 -1.9066 -1.8726 -1.8726 -1.7718 -1.7718 -1.7435 -1.7435 -1.7039 -1.7039 -1.6693 -1.6693 -1.5845 -1.5845 -1.3525 -1.3525 -1.2598 -1.2598 -1.2045 -1.2045 -1.0748 -1.0748 -0.9639 -0.9639 -0.9084 -0.9084 -0.8706 -0.8706 -0.8455 -0.8455 -0.6953 -0.6953 -0.5769 -0.5769 -0.5417 -0.5417 -0.3902 -0.3902 -0.0068 -0.0068 0.1616 0.1616 0.2867 0.2867 0.4654 0.4654 0.5628 0.5628 0.6112 0.6112 0.6661 0.6661 0.9135 0.9135 4.7190 4.7190 5.0105 5.0105 5.6889 5.6889 5.9473 5.9473 6.5295 6.5295 6.7971 6.7971 6.8880 6.8880 7.5017 7.5017 7.8367 7.8367 8.1016 8.1016 8.3590 8.3590 8.7805 8.7805 9.7151 9.7151 10.9314 10.9314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1786 ( 13488 PWs) bands (ev): -22.6547 -22.6546 -22.6252 -22.6250 -22.5084 -22.5084 -22.4964 -22.4963 -21.1102 -21.1082 -21.1038 -21.1025 -21.0625 -21.0591 -21.0189 -21.0159 -20.8924 -20.8904 -20.8617 -20.8598 -20.8148 -20.8137 -20.8050 -20.8043 -17.5461 -17.5459 -17.5439 -17.5437 -17.1455 -17.1453 -17.1393 -17.1391 -10.7132 -10.7123 -10.5596 -10.5583 -9.7629 -9.7614 -9.5879 -9.5868 -5.7594 -5.6642 -5.6415 -5.5327 -5.4409 -5.3884 -5.3739 -5.3032 -5.2089 -5.1942 -5.0568 -5.0497 -4.6796 -4.6481 -4.6243 -4.5585 -3.8862 -3.8568 -3.7741 -3.7642 -3.6801 -3.6077 -3.4848 -3.4136 -2.9155 -2.9152 -2.7816 -2.7808 -2.4362 -2.4337 -2.4300 -2.4130 -2.3781 -2.3752 -2.3459 -2.3343 -2.2922 -2.2901 -2.2000 -2.1898 -2.1243 -2.1198 -2.0405 -2.0221 -1.7709 -1.7639 -1.7466 -1.7427 -1.7305 -1.7298 -1.7202 -1.7155 -1.5845 -1.5781 -1.5460 -1.5447 -1.3479 -1.3415 -1.2759 -1.2669 -1.2476 -1.2456 -1.1627 -1.1583 -0.9148 -0.9033 -0.8957 -0.8884 -0.8570 -0.8498 -0.8464 -0.8383 -0.6902 -0.6837 -0.6344 -0.6265 -0.5216 -0.5160 -0.4447 -0.4389 0.0492 0.0677 0.1259 0.1381 0.3333 0.3345 0.4132 0.4161 0.5751 0.5967 0.6025 0.6114 0.7141 0.7219 0.8401 0.8453 4.7745 4.8380 4.9275 4.9808 5.7180 5.8069 5.8441 5.9201 6.4295 6.4837 6.4995 6.5609 7.1878 7.2912 7.4939 7.5432 7.7290 8.0194 8.0600 8.1636 8.2513 8.4772 8.5601 8.7617 9.8823 9.9033 10.3866 10.3901 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.0000 0.2465-0.0000 ( 13558 PWs) bands (ev): -22.6432 -22.6429 -22.5940 -22.5939 -22.5294 -22.5293 -22.5171 -22.5169 -21.1104 -21.1082 -21.0910 -21.0888 -21.0776 -21.0770 -21.0040 -21.0034 -20.9028 -20.9004 -20.8524 -20.8508 -20.8239 -20.8235 -20.8071 -20.8068 -17.4968 -17.4945 -17.4876 -17.4855 -17.2138 -17.2115 -17.2032 -17.2004 -10.6678 -10.6651 -10.2928 -10.2914 -10.0462 -10.0422 -9.6255 -9.6204 -5.7629 -5.6406 -5.5499 -5.5236 -5.4645 -5.3931 -5.3276 -5.3230 -5.1841 -5.1755 -5.0727 -4.9895 -4.8278 -4.7597 -4.7447 -4.6648 -3.8359 -3.7481 -3.7377 -3.6775 -3.6131 -3.5648 -3.4320 -3.4216 -2.9005 -2.8962 -2.6716 -2.6638 -2.5606 -2.5535 -2.5486 -2.5413 -2.3119 -2.3118 -2.3081 -2.3009 -2.2682 -2.2670 -2.1353 -2.1294 -1.9716 -1.9658 -1.9162 -1.9070 -1.8947 -1.8781 -1.7919 -1.7907 -1.7868 -1.7756 -1.7681 -1.7480 -1.5958 -1.5816 -1.5442 -1.5406 -1.3903 -1.3758 -1.3292 -1.3242 -1.1879 -1.1834 -1.1142 -1.1138 -0.9896 -0.9857 -0.9198 -0.9149 -0.8872 -0.8861 -0.8580 -0.8536 -0.6316 -0.6271 -0.5351 -0.5243 -0.4701 -0.4648 -0.3686 -0.3618 -0.0167 -0.0106 0.1632 0.1644 0.3234 0.3243 0.3905 0.3918 0.4067 0.4135 0.5631 0.5719 0.6403 0.6457 0.7592 0.7775 4.7762 5.0631 5.1366 5.1975 5.5027 5.6631 5.9370 6.0200 6.5670 6.7000 6.8116 6.8328 7.0663 7.0682 7.4233 7.4588 7.6833 7.7547 7.7812 8.0317 8.2565 8.2919 8.5440 8.7330 10.0660 10.0692 11.0769 11.1084 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.0000 0.2465 0.1786 ( 13508 PWs) bands (ev): -22.6327 -22.6324 -22.6088 -22.6085 -22.5240 -22.5238 -22.5185 -22.5183 -21.1063 -21.1049 -21.0947 -21.0941 -21.0629 -21.0598 -21.0265 -21.0240 -20.8877 -20.8856 -20.8642 -20.8627 -20.8178 -20.8167 -20.8100 -20.8093 -17.4947 -17.4923 -17.4901 -17.4878 -17.2110 -17.2086 -17.2057 -17.2030 -10.6071 -10.6047 -10.4439 -10.4423 -9.8838 -9.8796 -9.6979 -9.6931 -5.7175 -5.6349 -5.6122 -5.5396 -5.4269 -5.3767 -5.3406 -5.2416 -5.2281 -5.1544 -5.1002 -5.0681 -4.8116 -4.7837 -4.7180 -4.6751 -3.8031 -3.7364 -3.7048 -3.6409 -3.6336 -3.5520 -3.5059 -3.4506 -2.8588 -2.8551 -2.7547 -2.7503 -2.5298 -2.5200 -2.5169 -2.5066 -2.3568 -2.3446 -2.3145 -2.3032 -2.2345 -2.2276 -2.1150 -2.1108 -2.0585 -2.0476 -1.9283 -1.9154 -1.8434 -1.8318 -1.8207 -1.8088 -1.7746 -1.7674 -1.7302 -1.7256 -1.5512 -1.5448 -1.5079 -1.5063 -1.3868 -1.3738 -1.3344 -1.3262 -1.2351 -1.2327 -1.1831 -1.1807 -0.9400 -0.9337 -0.8989 -0.8967 -0.8847 -0.8829 -0.8645 -0.8590 -0.6244 -0.6171 -0.5797 -0.5691 -0.4507 -0.4446 -0.4001 -0.3934 0.0396 0.0570 0.1239 0.1373 0.3503 0.3537 0.3842 0.3887 0.4422 0.4590 0.5437 0.5530 0.6393 0.6508 0.7077 0.7160 4.8706 5.0435 5.0990 5.1692 5.6270 5.7708 5.8438 5.9565 6.4860 6.5638 6.6825 6.7490 7.1582 7.2920 7.4320 7.5435 7.6125 7.8224 7.8891 8.0121 8.2170 8.4019 8.4721 8.6018 10.2160 10.2289 10.6544 10.6722 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.0000-0.4930 0.0000 ( 13540 PWs) bands (ev): -22.5884 -22.5884 -22.5881 -22.5881 -22.5530 -22.5530 -22.5528 -22.5528 -21.1025 -21.1025 -21.0999 -21.0999 -21.0391 -21.0391 -21.0386 -21.0386 -20.8775 -20.8775 -20.8746 -20.8746 -20.8170 -20.8170 -20.8168 -20.8168 -17.3619 -17.3619 -17.3586 -17.3586 -17.3508 -17.3508 -17.3473 -17.3473 -10.3814 -10.3814 -10.3766 -10.3766 -9.9390 -9.9390 -9.9349 -9.9349 -5.6344 -5.6344 -5.5708 -5.5708 -5.3360 -5.3360 -5.3106 -5.3106 -5.1424 -5.1424 -5.0553 -5.0553 -4.9107 -4.9107 -4.9007 -4.9007 -3.6814 -3.6814 -3.5722 -3.5722 -3.5078 -3.5078 -3.5044 -3.5044 -2.7364 -2.7364 -2.7274 -2.7274 -2.6114 -2.6114 -2.6002 -2.6002 -2.3450 -2.3450 -2.3411 -2.3411 -2.1057 -2.1057 -2.1024 -2.1024 -1.9624 -1.9624 -1.9599 -1.9599 -1.8195 -1.8195 -1.8113 -1.8113 -1.7816 -1.7816 -1.7762 -1.7762 -1.4955 -1.4955 -1.4810 -1.4810 -1.4615 -1.4615 -1.4595 -1.4595 -1.1622 -1.1622 -1.1589 -1.1589 -0.9723 -0.9723 -0.9671 -0.9671 -0.8790 -0.8790 -0.8758 -0.8758 -0.4823 -0.4823 -0.4755 -0.4755 -0.3976 -0.3976 -0.3844 -0.3844 0.0671 0.0671 0.0686 0.0686 0.2882 0.2882 0.3084 0.3084 0.4172 0.4172 0.4209 0.4209 0.6127 0.6127 0.6240 0.6240 5.0872 5.0872 5.3995 5.3995 5.6321 5.6321 5.7893 5.7893 6.7413 6.7413 6.8837 6.8837 7.3483 7.3483 7.3659 7.3659 7.5326 7.5326 7.6610 7.6610 8.2612 8.2612 8.4517 8.4517 10.9482 10.9482 10.9482 10.9482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.0000-0.4930 0.1786 ( 13536 PWs) bands (ev): -22.5861 -22.5861 -22.5859 -22.5859 -22.5553 -22.5553 -22.5552 -22.5552 -21.0955 -21.0955 -21.0938 -21.0938 -21.0472 -21.0472 -21.0464 -21.0464 -20.8747 -20.8747 -20.8733 -20.8733 -20.8174 -20.8174 -20.8173 -20.8173 -17.3615 -17.3615 -17.3600 -17.3600 -17.3494 -17.3494 -17.3478 -17.3478 -10.3804 -10.3804 -10.3780 -10.3780 -9.9376 -9.9376 -9.9356 -9.9356 -5.6152 -5.6152 -5.5777 -5.5777 -5.3809 -5.3809 -5.3381 -5.3381 -5.0941 -5.0941 -5.0209 -5.0209 -4.9242 -4.9242 -4.8915 -4.8915 -3.6628 -3.6628 -3.6021 -3.6021 -3.5366 -3.5366 -3.5227 -3.5227 -2.7164 -2.7164 -2.7079 -2.7079 -2.6376 -2.6376 -2.6271 -2.6271 -2.2898 -2.2898 -2.2840 -2.2840 -2.1279 -2.1279 -2.1243 -2.1243 -1.9631 -1.9631 -1.9574 -1.9574 -1.8425 -1.8425 -1.8358 -1.8358 -1.7690 -1.7690 -1.7642 -1.7642 -1.4906 -1.4906 -1.4827 -1.4827 -1.4268 -1.4268 -1.4183 -1.4183 -1.2172 -1.2172 -1.2122 -1.2122 -0.9383 -0.9383 -0.9316 -0.9316 -0.8923 -0.8923 -0.8868 -0.8868 -0.4769 -0.4769 -0.4720 -0.4720 -0.4092 -0.4092 -0.4011 -0.4011 0.0813 0.0813 0.0851 0.0851 0.2993 0.2993 0.3094 0.3094 0.4479 0.4479 0.4501 0.4501 0.5633 0.5633 0.5699 0.5699 5.1775 5.1775 5.3431 5.3431 5.6625 5.6625 5.7542 5.7542 6.7798 6.7798 6.8644 6.8644 7.2011 7.2011 7.2348 7.2348 7.6977 7.6977 7.7734 7.7734 8.2896 8.2896 8.3964 8.3964 11.0480 11.0481 11.0499 11.0499 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 13558 PWs) bands (ev): -22.6415 -22.6411 -22.5916 -22.5914 -22.5297 -22.5296 -22.5172 -22.5168 -21.1138 -21.1109 -21.1104 -21.1093 -21.0571 -21.0536 -20.9965 -20.9961 -20.8974 -20.8964 -20.8420 -20.8403 -20.8327 -20.8311 -20.8169 -20.8164 -17.5593 -17.5592 -17.5565 -17.5562 -17.1534 -17.1533 -17.1448 -17.1444 -10.6478 -10.6475 -10.3988 -10.3977 -9.8908 -9.8883 -9.6509 -9.6499 -5.7380 -5.6633 -5.5417 -5.5368 -5.4648 -5.4326 -5.3674 -5.3517 -5.2857 -5.2155 -5.0726 -4.8975 -4.8092 -4.7354 -4.5769 -4.4833 -3.8050 -3.7703 -3.7590 -3.7298 -3.5462 -3.5457 -3.3905 -3.3601 -2.9031 -2.9026 -2.6492 -2.6447 -2.5879 -2.5781 -2.5060 -2.4986 -2.3962 -2.3954 -2.3455 -2.3445 -2.1885 -2.1869 -2.1682 -2.1650 -1.9484 -1.9416 -1.8688 -1.8669 -1.8186 -1.8130 -1.7962 -1.7949 -1.7345 -1.7177 -1.7069 -1.7002 -1.6572 -1.6461 -1.6279 -1.6229 -1.4409 -1.4316 -1.3043 -1.3033 -1.2147 -1.2031 -1.1651 -1.1617 -0.9943 -0.9894 -0.9426 -0.9344 -0.8893 -0.8892 -0.8674 -0.8667 -0.7374 -0.7364 -0.5648 -0.5532 -0.5007 -0.4964 -0.4150 -0.4007 0.0543 0.0621 0.1360 0.1515 0.1690 0.1765 0.3592 0.3749 0.4709 0.4858 0.5432 0.5458 0.5860 0.5889 0.6949 0.7039 4.8624 4.8935 5.0174 5.0368 5.6718 5.8537 6.0087 6.0605 6.6689 6.7157 6.8013 6.8224 7.0939 7.2367 7.4882 7.5449 7.8308 7.8336 8.0989 8.1502 8.2011 8.3073 8.5112 8.5154 10.1155 10.1273 11.1098 11.1375 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1786 ( 13536 PWs) bands (ev): -22.6309 -22.6306 -22.6067 -22.6064 -22.5241 -22.5238 -22.5185 -22.5181 -21.1122 -21.1107 -21.1075 -21.1058 -21.0476 -21.0444 -21.0176 -21.0154 -20.8820 -20.8804 -20.8572 -20.8557 -20.8242 -20.8234 -20.8184 -20.8178 -17.5587 -17.5585 -17.5573 -17.5570 -17.1512 -17.1510 -17.1468 -17.1465 -10.5982 -10.5978 -10.4782 -10.4776 -9.8133 -9.8116 -9.6981 -9.6970 -5.7155 -5.6606 -5.5704 -5.5267 -5.4680 -5.4460 -5.3438 -5.3164 -5.2500 -5.1884 -5.1592 -4.9920 -4.7643 -4.6750 -4.6253 -4.5294 -3.7595 -3.7518 -3.7326 -3.7137 -3.5507 -3.4938 -3.4493 -3.3935 -2.8594 -2.8586 -2.7435 -2.7406 -2.5439 -2.5351 -2.4796 -2.4765 -2.4100 -2.4024 -2.3709 -2.3572 -2.1648 -2.1592 -2.1180 -2.1131 -2.0428 -2.0313 -1.9992 -1.9928 -1.7890 -1.7788 -1.7425 -1.7354 -1.6966 -1.6948 -1.6854 -1.6814 -1.6111 -1.6045 -1.5938 -1.5896 -1.4077 -1.4022 -1.3007 -1.2984 -1.2825 -1.2749 -1.2218 -1.2140 -0.9693 -0.9645 -0.9233 -0.9201 -0.8938 -0.8873 -0.8673 -0.8608 -0.7048 -0.7016 -0.6200 -0.6121 -0.4871 -0.4840 -0.4422 -0.4352 0.0597 0.0779 0.1031 0.1115 0.2302 0.2392 0.3182 0.3312 0.4935 0.5024 0.5435 0.5485 0.6212 0.6242 0.6742 0.6813 4.8883 4.9205 4.9567 5.0021 5.7614 5.8937 5.9393 6.0070 6.6007 6.7162 6.8255 6.8997 7.1715 7.1866 7.3613 7.4965 7.8706 7.9532 8.0673 8.1241 8.2983 8.3101 8.5170 8.5406 10.2153 10.2297 10.6141 10.6285 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.2500 0.2465-0.0000 ( 13547 PWs) bands (ev): -22.6234 -22.6230 -22.5827 -22.5825 -22.5374 -22.5374 -22.5334 -22.5330 -21.1101 -21.1090 -21.0970 -21.0952 -21.0591 -21.0563 -21.0104 -21.0098 -20.8902 -20.8879 -20.8512 -20.8493 -20.8320 -20.8310 -20.8205 -20.8199 -17.5078 -17.5054 -17.5013 -17.4990 -17.2200 -17.2175 -17.2125 -17.2097 -10.5497 -10.5469 -10.2666 -10.2644 -10.0189 -10.0142 -9.7353 -9.7298 -5.7154 -5.6172 -5.5307 -5.5065 -5.4818 -5.4262 -5.3723 -5.3131 -5.1907 -5.1495 -5.1058 -4.9992 -4.8596 -4.7850 -4.7198 -4.6413 -3.8830 -3.8505 -3.6220 -3.6081 -3.5123 -3.5088 -3.4012 -3.3815 -2.8467 -2.8427 -2.6324 -2.6273 -2.6060 -2.6023 -2.5665 -2.5520 -2.3519 -2.3433 -2.2941 -2.2883 -2.2648 -2.2593 -2.1091 -2.1037 -1.9863 -1.9836 -1.8800 -1.8740 -1.8517 -1.8494 -1.7917 -1.7832 -1.7580 -1.7461 -1.6436 -1.6418 -1.6039 -1.6007 -1.5760 -1.5709 -1.4385 -1.4264 -1.3384 -1.3349 -1.2065 -1.1946 -1.1753 -1.1703 -0.9938 -0.9911 -0.9176 -0.9154 -0.9036 -0.8981 -0.8927 -0.8843 -0.6399 -0.6334 -0.5594 -0.5568 -0.4409 -0.4348 -0.4148 -0.4037 0.0369 0.0570 0.1353 0.1457 0.2149 0.2262 0.2982 0.3100 0.4078 0.4186 0.5040 0.5088 0.5229 0.5324 0.6157 0.6290 4.8966 5.1340 5.1515 5.2174 5.5309 5.7612 5.8945 6.0085 6.6574 6.7381 6.9290 7.0017 7.0874 7.1372 7.4260 7.5423 7.7125 7.7979 8.0073 8.0229 8.2485 8.2978 8.4221 8.5605 10.3848 10.3890 11.2768 11.3007 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.2500 0.2465 0.1786 ( 13531 PWs) bands (ev): -22.6145 -22.6142 -22.5946 -22.5944 -22.5349 -22.5347 -22.5332 -22.5328 -21.1046 -21.1036 -21.0958 -21.0943 -21.0534 -21.0507 -21.0278 -21.0260 -20.8785 -20.8768 -20.8599 -20.8587 -20.8276 -20.8267 -20.8223 -20.8217 -17.5063 -17.5039 -17.5030 -17.5007 -17.2180 -17.2155 -17.2142 -17.2115 -10.5006 -10.4980 -10.3726 -10.3705 -9.9124 -9.9078 -9.7844 -9.7792 -5.6724 -5.6096 -5.5454 -5.5112 -5.4584 -5.4335 -5.3788 -5.3050 -5.2274 -5.1817 -5.1275 -5.0599 -4.7988 -4.7514 -4.7049 -4.6597 -3.8007 -3.7564 -3.6586 -3.6218 -3.5586 -3.5162 -3.4679 -3.4411 -2.8067 -2.8021 -2.7054 -2.7001 -2.5692 -2.5647 -2.5307 -2.5236 -2.3703 -2.3626 -2.3293 -2.3229 -2.1900 -2.1862 -2.0849 -2.0740 -2.0514 -2.0448 -1.9743 -1.9685 -1.7972 -1.7867 -1.7808 -1.7726 -1.7253 -1.7203 -1.6638 -1.6584 -1.5675 -1.5615 -1.5370 -1.5335 -1.4039 -1.3981 -1.3334 -1.3284 -1.2595 -1.2504 -1.2272 -1.2222 -0.9679 -0.9635 -0.9222 -0.9199 -0.8953 -0.8926 -0.8851 -0.8793 -0.6229 -0.6140 -0.5749 -0.5672 -0.4525 -0.4500 -0.4339 -0.4270 0.0529 0.0733 0.0997 0.1144 0.2581 0.2652 0.3082 0.3188 0.4175 0.4366 0.4727 0.4887 0.5417 0.5495 0.5898 0.6008 4.9481 5.0630 5.1514 5.1804 5.6406 5.8032 5.8301 5.9480 6.7072 6.7560 6.8793 6.9859 7.1250 7.2246 7.2864 7.4999 7.7734 7.8919 7.9410 8.0758 8.2427 8.3305 8.4265 8.4871 10.5139 10.5178 10.8981 10.9055 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.2500-0.4930 0.0000 ( 13536 PWs) bands (ev): -22.5827 -22.5827 -22.5824 -22.5824 -22.5543 -22.5543 -22.5541 -22.5541 -21.0966 -21.0966 -21.0945 -21.0945 -21.0412 -21.0412 -21.0404 -21.0404 -20.8716 -20.8716 -20.8691 -20.8691 -20.8277 -20.8277 -20.8272 -20.8272 -17.3711 -17.3711 -17.3684 -17.3684 -17.3614 -17.3614 -17.3586 -17.3586 -10.2969 -10.2969 -10.2911 -10.2911 -9.9787 -9.9787 -9.9734 -9.9734 -5.6390 -5.6390 -5.5103 -5.5103 -5.3984 -5.3984 -5.3683 -5.3683 -5.1053 -5.1053 -5.0357 -5.0357 -4.9321 -4.9321 -4.8183 -4.8183 -3.7781 -3.7781 -3.6844 -3.6844 -3.4552 -3.4552 -3.4443 -3.4443 -2.7210 -2.7210 -2.7145 -2.7145 -2.6031 -2.6031 -2.5935 -2.5935 -2.3164 -2.3164 -2.3023 -2.3023 -2.1387 -2.1387 -2.1269 -2.1269 -1.9929 -1.9929 -1.9854 -1.9854 -1.8191 -1.8191 -1.8049 -1.8049 -1.6700 -1.6700 -1.6638 -1.6638 -1.5068 -1.5068 -1.4976 -1.4976 -1.4457 -1.4457 -1.4419 -1.4419 -1.1859 -1.1859 -1.1810 -1.1810 -0.9631 -0.9631 -0.9572 -0.9572 -0.9035 -0.9035 -0.8979 -0.8979 -0.5058 -0.5058 -0.4973 -0.4973 -0.4255 -0.4255 -0.4175 -0.4175 0.0753 0.0753 0.0913 0.0913 0.2918 0.2918 0.3086 0.3086 0.3490 0.3490 0.3550 0.3550 0.4958 0.4958 0.5144 0.5144 5.1626 5.1626 5.4610 5.4610 5.5541 5.5541 5.7364 5.7364 6.6943 6.6943 6.8972 6.8972 7.2813 7.2813 7.4403 7.4403 7.7688 7.7688 7.9136 7.9136 8.2554 8.2554 8.3784 8.3784 11.1603 11.1603 11.1761 11.1761 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k = 0.2500-0.4930 0.1786 ( 13586 PWs) bands (ev): -22.5799 -22.5799 -22.5797 -22.5797 -22.5571 -22.5571 -22.5569 -22.5569 -21.0885 -21.0885 -21.0869 -21.0869 -21.0505 -21.0505 -21.0496 -21.0496 -20.8688 -20.8688 -20.8675 -20.8675 -20.8283 -20.8283 -20.8280 -20.8280 -17.3703 -17.3703 -17.3689 -17.3689 -17.3610 -17.3610 -17.3595 -17.3595 -10.2956 -10.2956 -10.2927 -10.2927 -9.9772 -9.9772 -9.9745 -9.9745 -5.5989 -5.5989 -5.5117 -5.5117 -5.4319 -5.4319 -5.3949 -5.3949 -5.0660 -5.0660 -4.9959 -4.9959 -4.9536 -4.9536 -4.8708 -4.8708 -3.7042 -3.7042 -3.6351 -3.6351 -3.5364 -3.5364 -3.5040 -3.5040 -2.6973 -2.6973 -2.6918 -2.6918 -2.6084 -2.6084 -2.6009 -2.6009 -2.3093 -2.3093 -2.2963 -2.2963 -2.1642 -2.1642 -2.1525 -2.1525 -1.9851 -1.9851 -1.9811 -1.9811 -1.8035 -1.8035 -1.7956 -1.7956 -1.6698 -1.6698 -1.6660 -1.6660 -1.5101 -1.5101 -1.5055 -1.5055 -1.3969 -1.3969 -1.3911 -1.3911 -1.2374 -1.2374 -1.2323 -1.2323 -0.9410 -0.9410 -0.9343 -0.9343 -0.9122 -0.9122 -0.9057 -0.9057 -0.5017 -0.5017 -0.4950 -0.4950 -0.4352 -0.4352 -0.4299 -0.4299 0.0887 0.0887 0.1048 0.1048 0.3047 0.3047 0.3128 0.3128 0.3729 0.3729 0.3794 0.3794 0.4509 0.4509 0.4657 0.4657 5.2309 5.2309 5.3883 5.3883 5.5775 5.5775 5.6950 5.6950 6.7974 6.7974 6.9186 6.9186 7.1862 7.1862 7.4054 7.4054 7.7822 7.7822 7.9757 7.9757 8.2556 8.2556 8.3269 8.3269 11.2460 11.2460 11.2590 11.2590 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13596 PWs) bands (ev): -22.5794 -22.5794 -22.5789 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0.1971 0.1971 0.1975 0.1975 0.3906 0.3906 0.3966 0.3966 0.5915 0.5915 0.5943 0.5943 4.9948 4.9948 5.0023 5.0023 5.9377 5.9377 6.0245 6.0245 7.0088 7.0088 7.1664 7.1664 7.2541 7.2541 7.3262 7.3262 7.8479 7.8479 7.9792 7.9792 8.2520 8.2520 8.2856 8.2856 10.9756 10.9757 10.9760 10.9760 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1786 ( 13566 PWs) bands (ev): -22.5748 -22.5748 -22.5744 -22.5744 -22.5629 -22.5629 -22.5626 -22.5626 -21.1116 -21.1116 -21.1106 -21.1106 -21.0247 -21.0247 -21.0237 -21.0237 -20.8538 -20.8538 -20.8523 -20.8523 -20.8420 -20.8420 -20.8399 -20.8399 -17.5708 -17.5708 -17.5707 -17.5707 -17.1556 -17.1556 -17.1555 -17.1555 -10.4111 -10.4111 -10.4106 -10.4106 -9.8659 -9.8659 -9.8652 -9.8652 -5.6101 -5.6101 -5.5848 -5.5848 -5.4449 -5.4449 -5.4147 -5.4147 -5.1403 -5.1403 -5.1072 -5.1072 -4.6842 -4.6842 -4.6671 -4.6671 -3.6604 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0.2465 0.0000 ( 13562 PWs) bands (ev): -22.5776 -22.5776 -22.5772 -22.5772 -22.5574 -22.5574 -22.5573 -22.5573 -21.1050 -21.1050 -21.1032 -21.1032 -21.0301 -21.0301 -21.0281 -21.0281 -20.8597 -20.8597 -20.8588 -20.8588 -20.8408 -20.8408 -20.8390 -20.8390 -17.5168 -17.5168 -17.5144 -17.5144 -17.2240 -17.2240 -17.2213 -17.2213 -10.3205 -10.3205 -10.3171 -10.3171 -9.9346 -9.9346 -9.9286 -9.9286 -5.6284 -5.6284 -5.5358 -5.5358 -5.4748 -5.4748 -5.3301 -5.3301 -5.1567 -5.1567 -5.0546 -5.0546 -4.8214 -4.8214 -4.7166 -4.7166 -3.7572 -3.7572 -3.7152 -3.7152 -3.4112 -3.4112 -3.3968 -3.3968 -2.7221 -2.7221 -2.7163 -2.7163 -2.5806 -2.5806 -2.5766 -2.5766 -2.3610 -2.3610 -2.3544 -2.3544 -2.1357 -2.1357 -2.1284 -2.1284 -1.8953 -1.8953 -1.8818 -1.8818 -1.7473 -1.7473 -1.7412 -1.7412 -1.6791 -1.6791 -1.6732 -1.6732 -1.5985 -1.5985 -1.5908 -1.5908 -1.4561 -1.4561 -1.4497 -1.4497 -1.2467 -1.2467 -1.2405 -1.2405 -0.9669 -0.9669 -0.9595 -0.9595 -0.9205 -0.9205 -0.9137 -0.9137 -0.5390 -0.5390 -0.5293 -0.5293 -0.4997 -0.4997 -0.4945 -0.4945 0.0925 0.0925 0.1185 0.1185 0.1845 0.1845 0.1923 0.1923 0.3556 0.3556 0.3606 0.3606 0.5021 0.5021 0.5124 0.5124 5.0668 5.0668 5.2038 5.2038 5.7328 5.7328 5.9494 5.9494 6.8228 6.8228 6.9623 6.9623 7.3483 7.3483 7.3954 7.3954 7.9229 7.9229 8.0336 8.0336 8.2353 8.2353 8.3523 8.3523 11.1931 11.1931 11.2073 11.2074 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k =-0.5000 0.2465 0.1786 ( 13546 PWs) bands (ev): -22.5730 -22.5730 -22.5727 -22.5727 -22.5622 -22.5622 -22.5619 -22.5619 -21.0997 -21.0997 -21.0985 -21.0985 -21.0363 -21.0363 -21.0348 -21.0348 -20.8545 -20.8545 -20.8533 -20.8533 -20.8444 -20.8444 -20.8429 -20.8429 -17.5169 -17.5169 -17.5145 -17.5145 -17.2240 -17.2240 -17.2213 -17.2213 -10.3198 -10.3198 -10.3164 -10.3164 -9.9354 -9.9354 -9.9295 -9.9295 -5.5963 -5.5963 -5.5407 -5.5407 -5.4739 -5.4739 -5.3735 -5.3735 -5.1340 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4930 0.0000 ( 13552 PWs) bands (ev): -22.5756 -22.5756 -22.5756 -22.5756 -22.5566 -22.5566 -22.5566 -22.5566 -21.0890 -21.0890 -21.0890 -21.0890 -21.0436 -21.0436 -21.0436 -21.0436 -20.8594 -20.8594 -20.8594 -20.8594 -20.8433 -20.8433 -20.8433 -20.8433 -17.3791 -17.3791 -17.3791 -17.3791 -17.3710 -17.3710 -17.3710 -17.3710 -10.1163 -10.1163 -10.1163 -10.1163 -10.1084 -10.1084 -10.1084 -10.1084 -5.6004 -5.6004 -5.6004 -5.6004 -5.3700 -5.3700 -5.3700 -5.3700 -5.0226 -5.0226 -5.0226 -5.0226 -4.8795 -4.8795 -4.8795 -4.8795 -3.8292 -3.8292 -3.8292 -3.8292 -3.4016 -3.4016 -3.4016 -3.4016 -2.6804 -2.6804 -2.6804 -2.6804 -2.6256 -2.6256 -2.6256 -2.6256 -2.2962 -2.2962 -2.2962 -2.2962 -2.1912 -2.1912 -2.1912 -2.1912 -1.8956 -1.8956 -1.8956 -1.8956 -1.7461 -1.7461 -1.7461 -1.7461 -1.6277 -1.6277 -1.6277 -1.6277 -1.5499 -1.5499 -1.5499 -1.5499 -1.4287 -1.4287 -1.4287 -1.4287 -1.2114 -1.2114 -1.2114 -1.2114 -0.9475 -0.9475 -0.9475 -0.9475 -0.9398 -0.9398 -0.9398 -0.9398 -0.5219 -0.5219 -0.5219 -0.5219 -0.4720 -0.4720 -0.4720 -0.4720 0.1659 0.1659 0.1659 0.1659 0.2559 0.2559 0.2559 0.2559 0.3036 0.3036 0.3036 0.3036 0.3737 0.3737 0.3737 0.3737 5.3250 5.3250 5.3250 5.3250 5.6419 5.6419 5.6419 5.6419 6.7987 6.7987 6.7987 6.7987 7.3849 7.3849 7.3849 7.3849 7.9630 7.9630 7.9630 7.9630 8.3614 8.3614 8.3614 8.3614 11.7221 11.7221 11.7221 11.7222 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 k =-0.5000-0.4930 0.1786 ( 13524 PWs) bands (ev): -22.5710 -22.5710 -22.5709 -22.5709 -22.5615 -22.5615 -22.5614 -22.5614 -21.0785 -21.0785 -21.0781 -21.0781 -21.0559 -21.0559 -21.0554 -21.0554 -20.8547 -20.8547 -20.8544 -20.8544 -20.8467 -20.8467 -20.8465 -20.8465 -17.3777 -17.3777 -17.3776 -17.3776 -17.3729 -17.3729 -17.3721 -17.3721 -10.1169 -10.1169 -10.1148 -10.1148 -10.1102 -10.1102 -10.1078 -10.1078 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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 0.0000 0.0000 the Fermi energy is 3.1720 ev ! total energy = -846.74945482 Ry Harris-Foulkes estimate = -846.74945482 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -462.38663346 Ry hartree contribution = 302.60688681 Ry xc contribution = -208.37848138 Ry ewald contribution = -478.59122680 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file IOF3.save init_run : 12.08s CPU 6.83s WALL ( 1 calls) electrons : 390.91s CPU 273.13s WALL ( 1 calls) Called by init_run: wfcinit : 10.42s CPU 5.85s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 312.69s CPU 232.25s WALL ( 14 calls) sum_band : 72.86s CPU 37.88s WALL ( 14 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.29s CPU 0.14s WALL ( 15 calls) newd : 4.60s CPU 2.63s WALL ( 15 calls) mix_rho : 0.32s CPU 0.17s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.37s WALL ( 522 calls) cegterg : 305.17s CPU 228.30s WALL ( 252 calls) Called by sum_band: sum_band:bec : 6.06s CPU 3.07s WALL ( 252 calls) addusdens : 1.70s CPU 1.09s WALL ( 14 calls) Called by *egterg: h_psi : 214.04s CPU 144.11s WALL ( 970 calls) s_psi : 13.98s CPU 10.67s WALL ( 970 calls) g_psi : 0.22s CPU 0.16s WALL ( 700 calls) cdiaghg : 57.03s CPU 54.32s WALL ( 952 calls) cegterg:over : 8.84s CPU 8.77s WALL ( 700 calls) cegterg:upda : 7.22s CPU 6.12s WALL ( 700 calls) cegterg:last : 2.61s CPU 2.62s WALL ( 252 calls) cdiaghg:chol : 2.03s CPU 2.07s WALL ( 952 calls) cdiaghg:inve : 1.76s CPU 1.66s WALL ( 952 calls) cdiaghg:para : 3.79s CPU 3.67s WALL ( 1904 calls) Called by h_psi: h_psi:vloc : 184.10s CPU 122.62s WALL ( 970 calls) h_psi:vnl : 29.60s CPU 21.21s WALL ( 970 calls) add_vuspsi : 14.52s CPU 10.34s WALL ( 970 calls) General routines calbec : 24.94s CPU 15.91s WALL ( 1222 calls) fft : 1.04s CPU 0.56s WALL ( 449 calls) ffts : 0.21s CPU 0.10s WALL ( 116 calls) fftw : 229.27s CPU 144.92s WALL ( 498848 calls) interpolate : 0.38s CPU 0.19s WALL ( 116 calls) Parallel routines fft_scatter : 167.44s CPU 110.62s WALL ( 499413 calls) PWSCF : 6m55.24s CPU 4m55.04s WALL This run was terminated on: 4:53:31 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=