Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 6 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 20 6 1097 474 73 Max 36 21 8 1104 487 80 Sum 1285 745 223 39609 17219 2773 bravais-lattice index = 14 lattice parameter (alat) = 7.5797 a.u. unit-cell volume = 396.2114 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 7.579691 celldm(2)= 1.000000 celldm(3)= 1.050611 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.050611 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.951827 ) 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) 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 ) ( -0.3502036 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3502036 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3502036 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3502036 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1586379), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3172757), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4759136), wk = 0.0034014 k( 5) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1649572 0.1586379), wk = 0.0204082 k( 7) = ( 0.0000000 0.1649572 0.3172757), wk = 0.0204082 k( 8) = ( 0.0000000 0.1649572 -0.4759136), wk = 0.0204082 k( 9) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.3299144 0.1586379), wk = 0.0204082 k( 11) = ( 0.0000000 0.3299144 0.3172757), wk = 0.0204082 k( 12) = ( 0.0000000 0.3299144 -0.4759136), wk = 0.0204082 k( 13) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4948717 0.1586379), wk = 0.0204082 k( 15) = ( 0.0000000 0.4948717 0.3172757), wk = 0.0204082 k( 16) = ( 0.0000000 0.4948717 -0.4759136), wk = 0.0204082 k( 17) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2474358 0.1586379), wk = 0.0408163 k( 19) = ( 0.1428571 0.2474358 0.3172757), wk = 0.0408163 k( 20) = ( 0.1428571 0.2474358 -0.4759136), wk = 0.0204082 k( 21) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.4123930 0.1586379), wk = 0.0408163 k( 23) = ( 0.1428571 0.4123930 0.3172757), wk = 0.0408163 k( 24) = ( 0.1428571 0.4123930 -0.4759136), wk = 0.0408163 k( 25) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.5773503 0.1586379), wk = 0.0408163 k( 27) = ( 0.1428571 0.5773503 0.3172757), wk = 0.0408163 k( 28) = ( 0.1428571 0.5773503 -0.4759136), wk = 0.0204082 k( 29) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.4948717 0.1586379), wk = 0.0408163 k( 31) = ( 0.2857143 0.4948717 0.3172757), wk = 0.0408163 k( 32) = ( 0.2857143 0.4948717 -0.4759136), wk = 0.0204082 k( 33) = ( 0.0000000 0.1649572 -0.1586379), wk = 0.0204082 k( 34) = ( 0.0000000 0.1649572 -0.3172757), wk = 0.0204082 k( 35) = ( 0.0000000 0.3299144 -0.1586379), wk = 0.0204082 k( 36) = ( 0.0000000 0.3299144 -0.3172757), wk = 0.0204082 k( 37) = ( 0.0000000 0.4948717 -0.1586379), wk = 0.0204082 k( 38) = ( 0.0000000 0.4948717 -0.3172757), wk = 0.0204082 k( 39) = ( -0.1428571 0.4123930 -0.1586379), wk = 0.0408163 k( 40) = ( -0.1428571 0.4123930 -0.3172757), wk = 0.0408163 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0204082 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0204082 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0204082 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0204082 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0204082 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0204082 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0408163 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0408163 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0408163 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 25) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0408163 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 29) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0408163 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 33) = ( 0.0000000 0.1428571 -0.1666667), wk = 0.0204082 k( 34) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0204082 k( 35) = ( 0.0000000 0.2857143 -0.1666667), wk = 0.0204082 k( 36) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0204082 k( 37) = ( 0.0000000 0.4285714 -0.1666667), wk = 0.0204082 k( 38) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0204082 k( 39) = ( -0.1428571 0.4285714 -0.1666667), wk = 0.0408163 k( 40) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0408163 Dense grid: 39609 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 17219 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 132, 58) NL pseudopotentials 0.13 Mb ( 66, 126) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1102) G-vector shells 0.00 Mb ( 460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 132, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 126, 2, 58) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 47.99987, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.5 secs total energy = -230.71766803 Ry Harris-Foulkes estimate = -231.55063122 Ry estimated scf accuracy < 1.24222308 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 3.2 total cpu time spent up to now is 15.2 secs total energy = -231.05796889 Ry Harris-Foulkes estimate = -231.43251895 Ry estimated scf accuracy < 0.72129537 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.1 total cpu time spent up to now is 18.6 secs total energy = -231.09298431 Ry Harris-Foulkes estimate = -231.13264107 Ry estimated scf accuracy < 0.06281470 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 4.2 total cpu time spent up to now is 26.8 secs total energy = -231.20450935 Ry Harris-Foulkes estimate = -231.26207090 Ry estimated scf accuracy < 0.16147570 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 30.2 secs total energy = -231.17637292 Ry Harris-Foulkes estimate = -231.21058114 Ry estimated scf accuracy < 0.05141621 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.3 total cpu time spent up to now is 37.3 secs total energy = -231.20696882 Ry Harris-Foulkes estimate = -231.22208218 Ry estimated scf accuracy < 0.03722711 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 1.0 total cpu time spent up to now is 40.6 secs total energy = -231.20423985 Ry Harris-Foulkes estimate = -231.20892917 Ry estimated scf accuracy < 0.00863151 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 3.0 total cpu time spent up to now is 46.9 secs total energy = -231.20957117 Ry Harris-Foulkes estimate = -231.21119937 Ry estimated scf accuracy < 0.00284065 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-06, avg # of iterations = 1.1 total cpu time spent up to now is 50.3 secs total energy = -231.20985949 Ry Harris-Foulkes estimate = -231.20993897 Ry estimated scf accuracy < 0.00010021 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 4.0 total cpu time spent up to now is 58.2 secs total energy = -231.21025772 Ry Harris-Foulkes estimate = -231.21070618 Ry estimated scf accuracy < 0.00128780 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 3.0 total cpu time spent up to now is 65.0 secs total energy = -231.21026139 Ry Harris-Foulkes estimate = -231.21035318 Ry estimated scf accuracy < 0.00018315 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 1.2 total cpu time spent up to now is 68.5 secs total energy = -231.21027178 Ry Harris-Foulkes estimate = -231.21027753 Ry estimated scf accuracy < 0.00001933 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 3.9 total cpu time spent up to now is 76.1 secs total energy = -231.21029508 Ry Harris-Foulkes estimate = -231.21029609 Ry estimated scf accuracy < 0.00000391 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 79.5 secs total energy = -231.21029475 Ry Harris-Foulkes estimate = -231.21029515 Ry estimated scf accuracy < 0.00000189 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 2.8 total cpu time spent up to now is 83.7 secs total energy = -231.21029506 Ry Harris-Foulkes estimate = -231.21029487 Ry estimated scf accuracy < 0.00000075 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 1.3 total cpu time spent up to now is 87.2 secs total energy = -231.21029479 Ry Harris-Foulkes estimate = -231.21029509 Ry estimated scf accuracy < 0.00000104 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 91.7 secs total energy = -231.21029490 Ry Harris-Foulkes estimate = -231.21029489 Ry estimated scf accuracy < 0.00000024 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.3 total cpu time spent up to now is 95.2 secs total energy = -231.21029494 Ry Harris-Foulkes estimate = -231.21029491 Ry estimated scf accuracy < 0.00000027 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.0 total cpu time spent up to now is 98.6 secs total energy = -231.21029492 Ry Harris-Foulkes estimate = -231.21029494 Ry estimated scf accuracy < 0.00000033 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.0 total cpu time spent up to now is 101.9 secs total energy = -231.21029485 Ry Harris-Foulkes estimate = -231.21029492 Ry estimated scf accuracy < 0.00000028 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.0 total cpu time spent up to now is 105.3 secs total energy = -231.21029479 Ry Harris-Foulkes estimate = -231.21029486 Ry estimated scf accuracy < 0.00000013 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 111.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2135 PWs) bands (ev): -17.1975 -17.1975 -13.3285 -13.3285 -13.3280 -13.3280 -11.5028 -11.5028 -11.5021 -11.5021 -11.3404 -11.3404 -5.4754 -5.4754 -5.4750 -5.4750 -2.0651 -2.0651 -1.7212 -1.7212 -1.6687 -1.6687 -1.6667 -1.6667 2.7235 2.7235 2.7244 2.7244 3.7443 3.7443 3.9234 3.9234 4.5531 4.5531 5.6633 5.6633 5.6649 5.6649 7.3795 7.3795 7.4023 7.4023 8.0494 8.0494 8.1471 8.1471 8.1529 8.1529 16.2900 16.2900 16.2957 16.2957 17.2679 17.2679 17.2690 17.2690 17.9563 17.9563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1586 ( 2177 PWs) bands (ev): -17.0663 -17.0662 -14.3119 -14.3114 -12.4018 -12.4012 -11.5682 -11.5674 -11.3683 -11.3678 -11.3581 -11.3578 -6.5137 -6.5133 -4.4897 -4.4894 -2.2741 -2.2731 -1.8798 -1.8766 -1.7656 -1.7651 -1.4441 -1.4433 2.5792 2.5796 3.3325 3.3332 3.7091 3.7139 4.3167 4.3295 4.8285 4.8318 5.4161 5.4216 5.5993 5.6004 7.1621 7.1873 7.4731 7.4949 7.6469 7.6479 7.9632 7.9665 8.2118 8.2198 15.7014 15.7062 16.2720 16.2742 17.3898 17.3932 17.7054 17.7062 17.8928 17.8977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3173 ( 2166 PWs) bands (ev): -16.6797 -16.6795 -15.2506 -15.2503 -11.6586 -11.6582 -11.5527 -11.5519 -11.4100 -11.4095 -11.2333 -11.2330 -7.3826 -7.3823 -3.6636 -3.6634 -2.6004 -2.6003 -2.1176 -2.1137 -2.0297 -2.0269 -1.2090 -1.2089 3.1448 3.1468 3.8596 3.8611 3.9497 3.9503 4.8182 4.8318 5.1796 5.1809 5.2855 5.2942 5.5635 5.5689 6.8199 6.8468 6.8579 6.8603 7.4132 7.4292 7.7911 7.7942 7.8386 7.8460 15.6300 15.6324 15.6503 15.6520 17.2080 17.2124 17.8980 17.9015 18.1366 18.1373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4759 ( 2166 PWs) bands (ev): -16.0607 -16.0607 -16.0605 -16.0605 -11.4854 -11.4854 -11.4847 -11.4847 -11.3208 -11.3208 -11.1990 -11.1990 -7.7508 -7.7508 -3.0162 -3.0162 -3.0156 -3.0156 -2.2332 -2.2332 -2.2289 -2.2289 -1.1007 -1.1007 3.9912 3.9912 4.0163 4.0163 4.0214 4.0214 4.7617 4.7617 4.7625 4.7625 5.3590 5.3590 6.3270 6.3270 6.3399 6.3399 7.0193 7.0193 7.0231 7.0231 7.3532 7.3532 7.7104 7.7104 15.3398 15.3398 16.2701 16.2701 16.2704 16.2704 18.0787 18.0787 18.5892 18.5897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2161 PWs) bands (ev): -17.0660 -17.0660 -13.5504 -13.5503 -13.3284 -13.3283 -11.6362 -11.6361 -11.5403 -11.5400 -11.2594 -11.2593 -5.5241 -5.5239 -5.2184 -5.2180 -2.0422 -2.0408 -1.8457 -1.8450 -1.6828 -1.6809 -1.5050 -1.5033 2.5824 2.5887 2.7884 2.7899 3.8794 3.8870 4.0132 4.0219 4.4590 4.4647 5.7894 5.7917 5.9435 5.9487 6.9716 6.9724 7.3011 7.3081 7.9589 7.9622 8.1468 8.1546 8.2025 8.2094 16.3465 16.3502 16.4027 16.4066 17.0941 17.0972 17.2927 17.2989 18.3205 18.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1586 ( 2153 PWs) bands (ev): -16.9370 -16.9369 -14.3239 -14.3234 -12.6444 -12.6440 -11.7211 -11.7207 -11.3891 -11.3889 -11.2967 -11.2963 -6.3098 -6.3095 -4.4147 -4.4145 -2.3326 -2.3316 -1.8708 -1.8698 -1.6029 -1.6001 -1.4662 -1.4636 2.4374 2.4423 3.3127 3.3147 3.8140 3.8193 4.3904 4.4028 4.7352 4.7428 5.5438 5.5468 5.9702 5.9768 6.7669 6.7862 7.2619 7.2761 7.7120 7.7131 7.9042 7.9094 8.2747 8.2838 15.8172 15.8217 16.4653 16.4681 17.0187 17.0236 17.5456 17.5549 18.4332 18.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3173 ( 2165 PWs) bands (ev): -16.5593 -16.5591 -15.1889 -15.1886 -12.0935 -12.0932 -11.6990 -11.6986 -11.3596 -11.3590 -11.2584 -11.2581 -7.0100 -7.0095 -3.6514 -3.6511 -2.7156 -2.7142 -2.0503 -2.0488 -1.7955 -1.7932 -1.1368 -1.1340 2.8792 2.8822 3.7666 3.7681 4.0346 4.0397 4.6957 4.7033 5.1308 5.1353 5.4882 5.4962 5.8400 5.8478 6.4346 6.4453 6.9509 6.9656 7.3997 7.4124 7.7648 7.7709 7.8965 7.9076 15.6138 15.6193 15.9413 15.9451 16.9399 16.9422 17.8459 17.8492 18.5199 18.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4759 ( 2172 PWs) bands (ev): -15.9935 -15.9934 -15.9250 -15.9250 -11.9502 -11.9500 -11.5967 -11.5962 -11.3387 -11.3382 -11.2677 -11.2675 -7.2846 -7.2841 -3.2370 -3.2368 -2.9780 -2.9766 -2.0898 -2.0866 -1.9842 -1.9812 -0.9738 -0.9709 3.6553 3.6586 3.7456 3.7494 4.0728 4.0751 4.7054 4.7106 4.8486 4.8505 5.4245 5.4289 6.3278 6.3352 6.4099 6.4184 6.9397 6.9420 7.0183 7.0192 7.4735 7.4805 7.7375 7.7411 15.4593 15.4624 16.2735 16.2755 16.3290 16.3319 18.0507 18.0516 18.6623 18.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2156 PWs) bands (ev): -16.6905 -16.6904 -14.1710 -14.1708 -13.3303 -13.3301 -11.6897 -11.6896 -11.5860 -11.5855 -11.2709 -11.2706 -5.6298 -5.6296 -4.7586 -4.7580 -2.1293 -2.1278 -1.9596 -1.9561 -1.6703 -1.6670 -1.0052 -1.0026 2.4927 2.4989 2.9546 2.9574 3.7022 3.7100 4.2835 4.2896 4.4695 4.4774 5.6405 5.6432 6.2422 6.2468 6.6355 6.6417 7.0337 7.0476 7.8819 7.8872 8.1804 8.1889 8.3132 8.3221 16.3101 16.3141 16.6170 16.6193 17.1213 17.1282 17.4354 17.4422 18.8701 18.8740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1586 ( 2151 PWs) bands (ev): -16.5685 -16.5684 -14.4935 -14.4932 -13.0830 -13.0829 -11.8971 -11.8969 -11.3999 -11.3995 -11.3540 -11.3535 -5.9458 -5.9455 -4.2197 -4.2192 -2.4580 -2.4556 -1.8128 -1.8093 -1.5762 -1.5723 -1.1406 -1.1374 2.3377 2.3444 3.3086 3.3119 3.8114 3.8167 4.3674 4.3736 4.8671 4.8746 5.7315 5.7394 5.8949 5.9014 6.6694 6.6757 7.0090 7.0151 7.6533 7.6556 7.9289 7.9325 8.2858 8.2937 16.1041 16.1083 16.5652 16.5685 16.9498 16.9574 17.3321 17.3387 18.8622 18.8662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3173 ( 2153 PWs) bands (ev): -16.2239 -16.2238 -15.0580 -15.0577 -12.8842 -12.8840 -11.9528 -11.9524 -11.4464 -11.4457 -11.3163 -11.3159 -6.2707 -6.2700 -3.6124 -3.6119 -2.8168 -2.8144 -1.8862 -1.8832 -1.3386 -1.3363 -1.1132 -1.1093 2.5515 2.5560 3.6709 3.6751 3.8580 3.8599 4.4457 4.4496 5.2972 5.3034 5.6914 5.6962 6.0920 6.1025 6.4137 6.4226 6.6512 6.6593 7.4306 7.4426 7.6622 7.6658 7.9981 8.0013 15.7625 15.7680 16.4934 16.4941 16.6745 16.6796 17.5925 17.5976 18.9797 18.9832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4759 ( 2160 PWs) bands (ev): -15.8290 -15.8289 -15.5300 -15.5300 -12.8927 -12.8925 -11.8714 -11.8710 -11.4236 -11.4235 -11.3636 -11.3634 -6.3929 -6.3922 -3.5312 -3.5312 -2.8400 -2.8388 -1.9082 -1.9059 -1.4493 -1.4471 -0.7871 -0.7838 3.0163 3.0194 3.1368 3.1415 4.3554 4.3578 4.5536 4.5574 5.2173 5.2205 5.3433 5.3465 6.2347 6.2355 6.5023 6.5134 6.7999 6.8010 7.0482 7.0517 7.4404 7.4484 7.9767 7.9803 15.6488 15.6542 16.4537 16.4573 16.6481 16.6548 17.8973 17.9008 18.8509 18.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2162 PWs) bands (ev): -16.1829 -16.1828 -14.8853 -14.8852 -13.3340 -13.3339 -11.6476 -11.6475 -11.5658 -11.5654 -11.3709 -11.3707 -5.7118 -5.7117 -4.5443 -4.5440 -2.1399 -2.1392 -1.9137 -1.9106 -1.7130 -1.7103 -0.4562 -0.4547 2.7325 2.7363 3.0772 3.0795 3.4636 3.4711 3.9208 3.9275 4.4248 4.4285 5.2974 5.3005 6.3902 6.3943 6.7505 6.7598 6.9582 6.9598 7.9760 7.9776 8.1897 8.1972 8.3838 8.3895 16.3392 16.3425 16.7957 16.8009 16.9866 16.9884 17.9659 17.9701 18.5906 18.5940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1586 ( 2165 PWs) bands (ev): -16.0818 -16.0817 -14.9032 -14.9031 -13.3872 -13.3869 -11.8889 -11.8886 -11.4833 -11.4827 -11.3814 -11.3808 -5.7316 -5.7311 -4.2279 -4.2276 -2.4593 -2.4566 -1.7691 -1.7652 -1.5312 -1.5278 -0.6171 -0.6142 2.5676 2.5733 3.2805 3.2838 3.5437 3.5473 3.9640 3.9673 4.7700 4.7774 5.5354 5.5430 5.9829 5.9896 6.7094 6.7146 7.2537 7.2626 7.5723 7.5785 8.0182 8.0216 8.2937 8.3031 16.3934 16.3942 16.6159 16.6182 16.7832 16.7861 17.7454 17.7477 18.8231 18.8256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3173 ( 2161 PWs) bands (ev): -15.8370 -15.8368 -14.9350 -14.9349 -13.6216 -13.6213 -12.0733 -12.0731 -11.5612 -11.5605 -11.3413 -11.3407 -5.7472 -5.7464 -3.7511 -3.7508 -2.7033 -2.7012 -1.7796 -1.7768 -1.0778 -1.0752 -0.9023 -0.8996 2.5733 2.5771 3.0746 3.0791 4.0185 4.0236 4.1447 4.1497 5.3230 5.3300 5.7114 5.7149 5.9842 5.9969 6.3817 6.3839 6.9084 6.9180 7.4143 7.4198 7.5075 7.5168 8.1868 8.1924 16.0513 16.0531 16.6067 16.6077 16.9763 16.9772 17.5517 17.5534 18.7668 18.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.4759 ( 2142 PWs) bands (ev): -15.6797 -15.6797 -14.9472 -14.9471 -13.8157 -13.8156 -12.1192 -12.1191 -11.4950 -11.4949 -11.4209 -11.4207 -5.7460 -5.7456 -3.6491 -3.6489 -2.7106 -2.7103 -1.7330 -1.7320 -1.0413 -1.0404 -0.8234 -0.8216 2.6489 2.6497 2.7404 2.7423 4.2802 4.2823 4.8413 4.8425 5.2014 5.2033 5.5739 5.5755 5.8672 5.8702 6.5174 6.5252 6.7512 6.7517 6.9674 6.9718 7.4165 7.4191 8.2240 8.2250 15.8603 15.8640 16.6396 16.6422 17.3131 17.3155 17.6315 17.6335 18.4394 18.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2152 PWs) bands (ev): -16.8111 -16.8110 -13.9530 -13.9528 -13.3661 -13.3659 -11.6896 -11.6896 -11.5774 -11.5770 -11.2460 -11.2458 -5.6271 -5.6270 -4.8246 -4.8242 -2.2119 -2.2108 -1.9873 -1.9849 -1.4842 -1.4805 -1.2143 -1.2133 2.5558 2.5638 2.7841 2.7867 4.0290 4.0337 4.0996 4.1069 4.3565 4.3597 5.9828 5.9837 6.0147 6.0196 6.6123 6.6173 7.1148 7.1282 7.9036 7.9114 8.1555 8.1595 8.2951 8.2955 16.3092 16.3145 16.6550 16.6569 16.9801 16.9862 17.3952 17.4028 18.7372 18.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1586 ( 2145 PWs) bands (ev): -16.6891 -16.6890 -14.3705 -14.3702 -13.1014 -13.1013 -11.7817 -11.7814 -11.4101 -11.4098 -11.2970 -11.2966 -6.0574 -6.0571 -4.3240 -4.3237 -2.4746 -2.4728 -1.8589 -1.8572 -1.4356 -1.4328 -1.1958 -1.1954 2.3858 2.3910 3.2169 3.2180 3.9884 3.9935 4.3191 4.3280 4.5585 4.5648 5.7719 5.7773 6.1277 6.1358 6.4307 6.4400 7.1639 7.1761 7.7227 7.7296 7.8173 7.8216 8.3759 8.3848 16.0199 16.0249 16.6169 16.6208 16.9962 16.9985 17.4296 17.4372 18.7511 18.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3173 ( 2164 PWs) bands (ev): -16.3352 -16.3350 -15.0688 -15.0685 -12.7721 -12.7720 -11.7724 -11.7720 -11.4319 -11.4317 -11.3008 -11.3006 -6.4719 -6.4713 -3.7323 -3.7318 -2.7594 -2.7577 -1.9025 -1.8995 -1.5149 -1.5108 -0.9669 -0.9638 2.6109 2.6142 3.7756 3.7783 3.9030 3.9092 4.4737 4.4758 5.0034 5.0108 5.7373 5.7465 6.0408 6.0501 6.2278 6.2314 6.9685 6.9732 7.4168 7.4230 7.7148 7.7182 7.9784 7.9894 15.7629 15.7687 16.2572 16.2609 16.8686 16.8723 17.7270 17.7297 18.8027 18.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.4759 ( 2160 PWs) bands (ev): -15.8710 -15.8709 -15.6656 -15.6656 -12.6136 -12.6134 -11.7694 -11.7690 -11.3989 -11.3985 -11.3883 -11.3876 -6.6024 -6.6017 -3.4451 -3.4450 -2.9467 -2.9454 -1.8875 -1.8864 -1.6406 -1.6381 -0.8219 -0.8185 3.1526 3.1540 3.3374 3.3381 4.2631 4.2641 4.5589 4.5638 5.0940 5.0981 5.4378 5.4420 6.3461 6.3507 6.3741 6.3787 6.9449 6.9465 6.9992 6.9996 7.5692 7.5764 7.7701 7.7724 15.6187 15.6238 16.2855 16.2867 16.6003 16.6035 17.9662 17.9666 18.7588 18.7605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2155 PWs) bands (ev): -16.3449 -16.3448 -14.6179 -14.6178 -13.4368 -13.4367 -11.6521 -11.6520 -11.5597 -11.5593 -11.3149 -11.3147 -5.7650 -5.7648 -4.4106 -4.4102 -2.5824 -2.5813 -1.8616 -1.8591 -1.3701 -1.3668 -0.6428 -0.6409 2.6624 2.6659 2.8535 2.8557 3.8226 3.8293 4.0159 4.0217 4.3643 4.3694 5.4305 5.4327 6.1547 6.1599 6.8145 6.8211 6.9511 6.9600 7.9905 7.9957 8.1710 8.1750 8.3963 8.3996 16.3242 16.3284 16.8373 16.8394 17.0402 17.0455 17.6204 17.6244 18.7727 18.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1586 ( 2160 PWs) bands (ev): -16.2362 -16.2361 -14.7094 -14.7092 -13.4111 -13.4109 -11.8861 -11.8859 -11.4592 -11.4591 -11.3503 -11.3499 -5.7912 -5.7907 -4.1148 -4.1142 -2.7104 -2.7087 -1.8120 -1.8103 -1.2854 -1.2830 -0.7968 -0.7936 2.4456 2.4503 3.2335 3.2351 3.7243 3.7319 4.1225 4.1248 4.7662 4.7712 5.4737 5.4833 6.0289 6.0351 6.7014 6.7059 7.1512 7.1589 7.6193 7.6228 7.9584 7.9608 8.3518 8.3585 16.2498 16.2538 16.6152 16.6182 17.0154 17.0195 17.5033 17.5055 18.8128 18.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3173 ( 2147 PWs) bands (ev): -15.9462 -15.9460 -14.9552 -14.9550 -13.4319 -13.4318 -12.0260 -12.0257 -11.5679 -11.5676 -11.3582 -11.3580 -5.7790 -5.7783 -3.7182 -3.7177 -2.8526 -2.8507 -1.7517 -1.7494 -1.1367 -1.1338 -0.9590 -0.9570 2.4994 2.5031 3.3156 3.3200 3.9037 3.9076 4.2905 4.2925 5.3005 5.3078 5.6222 5.6291 6.0344 6.0451 6.5738 6.5796 6.7491 6.7514 7.4160 7.4260 7.6267 7.6307 8.0434 8.0479 15.9599 15.9643 16.4368 16.4389 17.1199 17.1236 17.4697 17.4725 18.8848 18.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4759 ( 2142 PWs) bands (ev): -15.6952 -15.6952 -15.1822 -15.1821 -13.4786 -13.4784 -12.0351 -12.0349 -11.5267 -11.5262 -11.4772 -11.4766 -5.7500 -5.7494 -3.6606 -3.6604 -2.8412 -2.8405 -1.7089 -1.7079 -1.2088 -1.2070 -0.8174 -0.8147 2.6560 2.6567 2.9807 2.9827 4.2508 4.2529 4.6668 4.6677 5.3226 5.3262 5.4739 5.4769 6.1449 6.1483 6.3808 6.3879 6.8581 6.8603 7.0030 7.0079 7.5125 7.5180 7.9704 7.9725 15.8039 15.8088 16.4060 16.4087 17.1968 17.2008 17.6754 17.6772 18.7263 18.7300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2172 PWs) bands (ev): -15.9503 -15.9503 -15.1049 -15.1048 -13.4691 -13.4691 -11.6109 -11.6108 -11.4916 -11.4916 -11.4123 -11.4123 -5.8261 -5.8259 -4.2730 -4.2729 -2.7035 -2.7027 -1.7774 -1.7767 -1.3392 -1.3386 -0.3190 -0.3173 2.7837 2.7837 3.0710 3.0742 3.3265 3.3314 3.9111 3.9141 4.3819 4.3847 5.2901 5.2906 6.1403 6.1433 6.7843 6.7876 7.0562 7.0571 8.0734 8.0800 8.2007 8.2044 8.4289 8.4307 16.4754 16.4755 16.6813 16.6814 17.1457 17.1458 17.8822 17.8826 18.6874 18.6892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1586 ( 2156 PWs) bands (ev): -15.8769 -15.8768 -15.0356 -15.0355 -13.5744 -13.5741 -11.8225 -11.8221 -11.5603 -11.5601 -11.3351 -11.3346 -5.6963 -5.6958 -4.1544 -4.1541 -2.7421 -2.7407 -1.7523 -1.7514 -1.2240 -1.2224 -0.4620 -0.4587 2.7437 2.7458 2.9839 2.9867 3.5029 3.5090 4.0111 4.0159 4.5508 4.5573 5.3922 5.4018 6.2060 6.2148 6.6298 6.6310 7.3273 7.3300 7.5392 7.5438 8.0588 8.0658 8.3697 8.3785 16.2555 16.2584 16.7936 16.7967 17.0190 17.0221 17.8178 17.8200 18.5967 18.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3173 ( 2147 PWs) bands (ev): -15.7078 -15.7077 -14.8575 -14.8575 -13.8688 -13.8685 -12.0537 -12.0534 -11.6630 -11.6625 -11.3718 -11.3714 -5.4536 -5.4529 -3.8932 -3.8928 -2.7722 -2.7710 -1.7007 -1.6986 -1.0214 -1.0202 -0.7945 -0.7907 2.5513 2.5530 2.9764 2.9780 3.8431 3.8485 4.3552 4.3605 5.1213 5.1288 5.6065 5.6142 6.1370 6.1458 6.4179 6.4202 6.9214 6.9312 7.3941 7.3999 7.6447 7.6514 8.1085 8.1148 16.0209 16.0241 16.6223 16.6259 17.2066 17.2084 17.7418 17.7444 18.5142 18.5168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.4759 ( 2146 PWs) bands (ev): -15.6076 -15.6076 -14.7168 -14.7167 -14.0887 -14.0886 -12.1750 -12.1749 -11.5470 -11.5468 -11.5406 -11.5405 -5.3372 -5.3370 -3.7564 -3.7562 -2.7728 -2.7726 -1.5967 -1.5961 -1.0631 -1.0617 -0.9228 -0.9216 2.4855 2.4869 2.9251 2.9255 4.0323 4.0327 5.0406 5.0414 5.2410 5.2410 5.6179 5.6189 5.9008 5.9019 6.4203 6.4245 6.7165 6.7167 7.0162 7.0191 7.4995 7.5002 8.0964 8.0968 15.9624 15.9637 16.4733 16.4745 17.3986 17.3992 17.8172 17.8203 18.2681 18.2713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2166 PWs) bands (ev): -15.8373 -15.8372 -15.1657 -15.1656 -13.6082 -13.6081 -11.5706 -11.5706 -11.4791 -11.4789 -11.3944 -11.3943 -5.9149 -5.9148 -3.9085 -3.9079 -3.1999 -3.1990 -1.5840 -1.5813 -1.2789 -1.2757 -0.2266 -0.2257 2.6056 2.6077 3.0825 3.0895 3.3932 3.3977 4.1082 4.1129 4.2600 4.2607 5.2800 5.2802 5.8871 5.8888 6.9096 6.9175 7.0037 7.0069 8.1810 8.1854 8.1906 8.2012 8.4618 8.4628 16.4753 16.4771 16.6991 16.7004 17.2700 17.2718 17.8485 17.8492 18.5505 18.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1586 ( 2149 PWs) bands (ev): -15.7733 -15.7732 -15.0877 -15.0876 -13.6720 -13.6716 -11.8003 -11.8000 -11.5964 -11.5962 -11.3186 -11.3182 -5.6872 -5.6868 -3.9093 -3.9086 -3.1057 -3.1045 -1.6151 -1.6136 -1.1841 -1.1818 -0.4125 -0.4091 2.6391 2.6399 2.8848 2.8889 3.6560 3.6652 4.0950 4.1006 4.6573 4.6600 5.1151 5.1237 6.2742 6.2800 6.5565 6.5618 7.3587 7.3613 7.5368 7.5390 8.1282 8.1319 8.3714 8.3769 16.1828 16.1844 16.8696 16.8722 17.0914 17.0936 17.8366 17.8400 18.6273 18.6290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3173 ( 2148 PWs) bands (ev): -15.6320 -15.6320 -14.8797 -14.8796 -13.8910 -13.8906 -12.0768 -12.0766 -11.7232 -11.7229 -11.4127 -11.4124 -5.1914 -5.1907 -3.9398 -3.9395 -2.9198 -2.9189 -1.5944 -1.5917 -1.0902 -1.0882 -0.8143 -0.8103 2.4719 2.4728 3.1274 3.1311 3.6613 3.6692 4.5900 4.5946 5.1198 5.1244 5.4374 5.4417 6.2418 6.2496 6.5207 6.5261 6.7533 6.7575 7.5317 7.5382 7.7493 7.7531 7.8985 7.9031 15.9858 15.9883 16.5848 16.5875 17.1805 17.1815 17.8245 17.8279 18.6473 18.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.4759 ( 2154 PWs) bands (ev): -15.5534 -15.5533 -14.7075 -14.7075 -14.0890 -14.0890 -12.2037 -12.2036 -11.6426 -11.6422 -11.5950 -11.5945 -4.8896 -4.8891 -4.0054 -4.0053 -2.8302 -2.8299 -1.4598 -1.4593 -1.1922 -1.1909 -1.0071 -1.0059 2.4411 2.4412 3.1770 3.1795 3.7646 3.7662 5.0773 5.0798 5.3697 5.3756 5.5921 5.5963 6.1095 6.1106 6.2323 6.2340 6.7167 6.7169 7.0992 7.1006 7.6426 7.6479 7.8192 7.8227 16.0301 16.0339 16.2949 16.2982 17.3064 17.3068 17.8791 17.8830 18.4415 18.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1586 ( 2153 PWs) bands (ev): -16.9380 -16.9379 -14.3033 -14.3029 -12.7300 -12.7296 -11.6295 -11.6291 -11.4119 -11.4115 -11.2860 -11.2858 -6.3278 -6.3275 -4.4491 -4.4489 -2.3364 -2.3352 -1.8780 -1.8763 -1.6568 -1.6536 -1.3240 -1.3223 2.4784 2.4812 3.2281 3.2301 3.9290 3.9351 4.2512 4.2603 4.6995 4.7055 5.6193 5.6246 5.9226 5.9242 6.6713 6.6869 7.3726 7.3853 7.7416 7.7453 7.8396 7.8457 8.3391 8.3483 15.8389 15.8436 16.4149 16.4174 17.2631 17.2659 17.4419 17.4476 18.3606 18.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3173 ( 2165 PWs) bands (ev): -16.5616 -16.5615 -15.1791 -15.1787 -12.2153 -12.2151 -11.5710 -11.5704 -11.3556 -11.3551 -11.2602 -11.2600 -7.0306 -7.0301 -3.7176 -3.7171 -2.6543 -2.6530 -2.0516 -2.0483 -1.8274 -1.8235 -1.0622 -1.0596 2.8862 2.8881 3.7868 3.7881 4.0929 4.0981 4.6232 4.6322 4.9955 5.0031 5.5154 5.5247 5.8165 5.8214 6.3229 6.3335 7.2094 7.2252 7.3276 7.3438 7.6581 7.6633 8.0115 8.0221 15.6632 15.6686 15.9160 15.9201 17.0273 17.0307 17.8012 17.8045 18.4592 18.4614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1586 ( 2151 PWs) bands (ev): -16.5763 -16.5762 -14.3741 -14.3738 -13.3576 -13.3575 -11.7060 -11.7056 -11.4374 -11.4370 -11.2994 -11.2989 -5.9911 -5.9908 -4.4146 -4.4145 -2.4034 -2.4014 -1.8859 -1.8838 -1.4049 -1.4033 -0.9308 -0.9297 2.4741 2.4777 3.1543 3.1555 3.9382 3.9451 4.2184 4.2252 4.3934 4.3960 5.6674 5.6757 6.1675 6.1744 6.5446 6.5491 7.1720 7.1904 7.6615 7.6635 7.8396 7.8560 8.4587 8.4696 16.0825 16.0876 16.6513 16.6564 17.1995 17.2010 17.5604 17.5677 18.6693 18.6742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3173 ( 2153 PWs) bands (ev): -16.2425 -16.2423 -14.9807 -14.9805 -13.1263 -13.1262 -11.7110 -11.7104 -11.4906 -11.4901 -11.2867 -11.2861 -6.3199 -6.3194 -3.9036 -3.9035 -2.6054 -2.6039 -1.9465 -1.9435 -1.3515 -1.3481 -0.7783 -0.7762 2.5557 2.5573 3.6101 3.6147 3.9546 3.9570 4.3675 4.3717 4.8464 4.8516 5.7599 5.7690 5.9364 5.9471 6.2637 6.2658 7.1245 7.1329 7.3892 7.3942 7.6356 7.6455 8.1326 8.1449 15.8417 15.8475 16.3878 16.3922 17.0643 17.0703 17.7662 17.7675 18.7526 18.7546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1586 ( 2165 PWs) bands (ev): -16.0986 -16.0985 -14.8193 -14.8192 -13.5418 -13.5414 -11.7777 -11.7772 -11.5191 -11.5186 -11.3414 -11.3408 -5.7472 -5.7467 -4.3848 -4.3844 -2.4014 -2.3991 -1.8321 -1.8298 -1.3665 -1.3651 -0.5034 -0.5019 2.8142 2.8189 3.0843 3.0869 3.5086 3.5163 3.7904 3.7968 4.5234 4.5295 5.4814 5.4920 6.3200 6.3273 6.6786 6.6850 7.2100 7.2135 7.5626 7.5678 7.9531 7.9656 8.4273 8.4387 16.2017 16.2061 16.8265 16.8308 17.0906 17.0927 17.9266 17.9319 18.3362 18.3414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3173 ( 2161 PWs) bands (ev): -15.8689 -15.8688 -14.8016 -14.8016 -13.8143 -13.8140 -11.9418 -11.9415 -11.5966 -11.5960 -11.3221 -11.3214 -5.7573 -5.7570 -3.9675 -3.9671 -2.5885 -2.5870 -1.8104 -1.8084 -1.0066 -1.0058 -0.7031 -0.7017 2.5957 2.5974 2.9480 2.9511 4.0242 4.0317 4.1423 4.1484 5.0306 5.0369 5.7109 5.7181 5.9991 6.0086 6.4046 6.4075 7.1424 7.1464 7.1844 7.1925 7.6790 7.6877 8.2074 8.2166 15.9518 15.9563 16.7516 16.7548 17.3488 17.3518 17.6899 17.6935 18.3543 18.3600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1586 ( 2160 PWs) bands (ev): -16.2452 -16.2451 -14.6368 -14.6367 -13.5463 -13.5461 -11.7977 -11.7973 -11.4930 -11.4928 -11.3104 -11.3099 -5.8071 -5.8067 -4.2567 -4.2562 -2.6413 -2.6398 -1.7877 -1.7862 -1.2823 -1.2799 -0.6581 -0.6564 2.5476 2.5503 3.1262 3.1283 3.7987 3.8061 4.0412 4.0477 4.4223 4.4271 5.4623 5.4724 6.3254 6.3316 6.6128 6.6172 7.1561 7.1667 7.6245 7.6291 7.9027 7.9127 8.4472 8.4560 16.1435 16.1480 16.8167 16.8218 17.1645 17.1661 17.5606 17.5642 18.6392 18.6417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3173 ( 2147 PWs) bands (ev): -15.9658 -15.9657 -14.8757 -14.8755 -13.5740 -13.5738 -11.8947 -11.8943 -11.6155 -11.6151 -11.3401 -11.3396 -5.7894 -5.7889 -3.9166 -3.9161 -2.7235 -2.7223 -1.7673 -1.7650 -1.1564 -1.1538 -0.7512 -0.7502 2.5005 2.5032 3.2367 3.2401 3.9367 3.9418 4.2862 4.2903 5.0063 5.0095 5.7333 5.7416 5.9745 5.9823 6.4752 6.4790 6.9762 6.9823 7.3305 7.3389 7.7557 7.7641 8.0414 8.0527 15.9009 15.9059 16.5646 16.5684 17.3057 17.3095 17.5661 17.5671 18.7216 18.7246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9516 ev ! total energy = -231.21029484 Ry Harris-Foulkes estimate = -231.21029484 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.23160261 Ry hartree contribution = 53.79916899 Ry xc contribution = -59.34843052 Ry ewald contribution = -184.42943071 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file CO2.save init_run : 3.38s CPU 1.82s WALL ( 1 calls) electrons : 203.92s CPU 108.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 1.56s WALL ( 1 calls) potinit : 0.28s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 180.09s CPU 95.60s WALL ( 22 calls) sum_band : 22.94s CPU 12.43s WALL ( 22 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 23 calls) v_h : 0.14s CPU 0.07s WALL ( 23 calls) v_xc : 0.18s CPU 0.09s WALL ( 23 calls) newd : 0.43s CPU 0.22s WALL ( 23 calls) mix_rho : 0.10s CPU 0.06s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.14s WALL ( 1800 calls) cegterg : 177.75s CPU 94.44s WALL ( 880 calls) Called by sum_band: sum_band:bec : 2.17s CPU 1.09s WALL ( 880 calls) addusdens : 0.20s CPU 0.10s WALL ( 22 calls) Called by *egterg: h_psi : 104.35s CPU 57.08s WALL ( 2862 calls) s_psi : 4.56s CPU 2.30s WALL ( 2862 calls) g_psi : 0.12s CPU 0.07s WALL ( 1942 calls) cdiaghg : 56.87s CPU 28.85s WALL ( 2822 calls) cegterg:over : 5.52s CPU 2.86s WALL ( 1942 calls) cegterg:upda : 3.14s CPU 1.67s WALL ( 1942 calls) cegterg:last : 1.59s CPU 0.87s WALL ( 939 calls) cdiaghg:chol : 3.06s CPU 1.57s WALL ( 2822 calls) cdiaghg:inve : 1.84s CPU 0.96s WALL ( 2822 calls) cdiaghg:para : 3.30s CPU 1.67s WALL ( 5644 calls) Called by h_psi: h_psi:vloc : 91.40s CPU 50.28s WALL ( 2862 calls) h_psi:vnl : 12.78s CPU 6.71s WALL ( 2862 calls) add_vuspsi : 6.60s CPU 3.36s WALL ( 2862 calls) General routines calbec : 7.98s CPU 4.38s WALL ( 3742 calls) fft : 0.41s CPU 0.20s WALL ( 697 calls) ffts : 0.07s CPU 0.04s WALL ( 180 calls) fftw : 103.71s CPU 56.88s WALL ( 653560 calls) interpolate : 0.18s CPU 0.09s WALL ( 180 calls) Parallel routines fft_scatter : 44.94s CPU 24.93s WALL ( 654437 calls) PWSCF : 3m29.63s CPU 1m53.67s WALL This run was terminated on: 15:42:59 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=