Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:25:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 27 15 4 2141 923 142 Max 28 16 5 2153 950 157 Sum 1959 1123 329 154725 67387 10725 bravais-lattice index = 14 lattice parameter (alat) = 6.5007 a.u. unit-cell volume = 1549.2294 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 6.500720 celldm(2)= 1.777867 celldm(3)= 3.171993 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 1.777867 0.000000 ) a(3) = ( 0.000000 0.000000 3.171993 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.562472 -0.000000 ) b(3) = ( 0.000000 0.000000 0.315259 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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) K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8889333 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.5859964 ) 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 ) ( 0.8889333 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5859964 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8889333 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.5859964 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8889333 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.5859964 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -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] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1050864), wk = 0.0277778 k( 3) = ( 0.0000000 0.1406180 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1406180 0.1050864), wk = 0.0555556 k( 5) = ( 0.0000000 -0.2812359 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.2812359 0.1050864), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1050864), wk = 0.0555556 k( 9) = ( 0.1666667 0.1406180 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1406180 0.1050864), wk = 0.1111111 k( 11) = ( 0.1666667 -0.2812359 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.2812359 0.1050864), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1050864), wk = 0.0555556 k( 15) = ( 0.3333333 0.1406180 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1406180 0.1050864), wk = 0.1111111 k( 17) = ( 0.3333333 -0.2812359 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.2812359 0.1050864), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1050864), wk = 0.0277778 k( 21) = ( -0.5000000 0.1406180 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1406180 0.1050864), wk = 0.0555556 k( 23) = ( -0.5000000 -0.2812359 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.2812359 0.1050864), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 154725 G-vectors FFT dimensions: ( 40, 72, 120) Smooth grid: 67387 G-vectors FFT dimensions: ( 30, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 256, 120) NL pseudopotentials 0.59 Mb ( 128, 304) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2148) G-vector shells 0.01 Mb ( 1051) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 256, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.11 Mb ( 304, 2, 120) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 99.92449, renormalised to 100.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 46.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 22.5 secs total energy = -543.53280858 Ry Harris-Foulkes estimate = -545.43061303 Ry estimated scf accuracy < 2.61274701 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 4.1 total cpu time spent up to now is 37.3 secs total energy = -543.98803137 Ry Harris-Foulkes estimate = -545.62699142 Ry estimated scf accuracy < 3.53017686 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 3.2 total cpu time spent up to now is 47.4 secs total energy = -544.54488229 Ry Harris-Foulkes estimate = -544.58752371 Ry estimated scf accuracy < 0.09806629 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-05, avg # of iterations = 7.2 total cpu time spent up to now is 67.9 secs total energy = -544.73285213 Ry Harris-Foulkes estimate = -544.75689289 Ry estimated scf accuracy < 0.06447000 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-05, avg # of iterations = 1.0 total cpu time spent up to now is 75.7 secs total energy = -544.73294595 Ry Harris-Foulkes estimate = -544.73733584 Ry estimated scf accuracy < 0.01615973 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 4.8 total cpu time spent up to now is 89.9 secs total energy = -544.73934341 Ry Harris-Foulkes estimate = -544.73945427 Ry estimated scf accuracy < 0.00029183 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-07, avg # of iterations = 5.8 total cpu time spent up to now is 106.0 secs total energy = -544.73943088 Ry Harris-Foulkes estimate = -544.73946879 Ry estimated scf accuracy < 0.00009869 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-08, avg # of iterations = 2.9 total cpu time spent up to now is 115.6 secs total energy = -544.73944379 Ry Harris-Foulkes estimate = -544.73944627 Ry estimated scf accuracy < 0.00000623 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 4.0 total cpu time spent up to now is 129.8 secs total energy = -544.73945208 Ry Harris-Foulkes estimate = -544.73945307 Ry estimated scf accuracy < 0.00000386 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 137.6 secs total energy = -544.73945187 Ry Harris-Foulkes estimate = -544.73945225 Ry estimated scf accuracy < 0.00000124 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 3.1 total cpu time spent up to now is 149.0 secs total energy = -544.73945215 Ry Harris-Foulkes estimate = -544.73945217 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 3.3 total cpu time spent up to now is 161.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8427 PWs) bands (ev): -24.4244 -24.4244 -24.3954 -24.3954 -24.3944 -24.3944 -24.3662 -24.3662 -17.8489 -17.8489 -17.8456 -17.8456 -17.0720 -17.0720 -17.0532 -17.0532 -15.4945 -15.4945 -15.4679 -15.4679 -14.9475 -14.9475 -14.9468 -14.9468 -8.2036 -8.2036 -8.1315 -8.1315 -8.0857 -8.0857 -7.9705 -7.9705 -7.9470 -7.9470 -7.8499 -7.8499 -7.8464 -7.8464 -7.7098 -7.7098 -7.5802 -7.5802 -7.5638 -7.5638 -7.5584 -7.5584 -7.5358 -7.5358 -6.0402 -6.0402 -5.9306 -5.9306 -2.8186 -2.8186 -2.7407 -2.7407 -2.6013 -2.6013 -2.5909 -2.5909 -1.7174 -1.7174 -1.6360 -1.6360 -1.4622 -1.4622 -1.4302 -1.4302 -1.3643 -1.3643 -1.1915 -1.1915 -0.1961 -0.1961 -0.1787 -0.1787 1.2513 1.2513 1.3871 1.3871 2.1715 2.1715 2.2662 2.2662 2.3117 2.3117 2.3406 2.3406 2.5082 2.5082 2.5239 2.5239 3.3169 3.3169 3.3801 3.3801 3.4208 3.4208 3.6689 3.6689 7.9546 7.9546 7.9937 7.9937 9.1298 9.1298 10.0751 10.0751 10.1006 10.1006 10.9282 10.9282 11.0308 11.0308 11.0722 11.0722 11.1181 11.1181 11.2152 11.2152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1051 ( 8409 PWs) bands (ev): -24.4204 -24.4204 -24.4095 -24.4095 -24.3804 -24.3804 -24.3700 -24.3700 -17.8480 -17.8480 -17.8464 -17.8464 -17.0673 -17.0673 -17.0579 -17.0579 -15.4880 -15.4880 -15.4747 -15.4747 -14.9471 -14.9471 -14.9468 -14.9468 -8.1872 -8.1872 -8.1533 -8.1533 -8.0515 -8.0515 -7.9938 -7.9938 -7.9384 -7.9384 -7.9033 -7.9033 -7.7875 -7.7875 -7.7339 -7.7339 -7.5789 -7.5789 -7.5726 -7.5726 -7.5480 -7.5480 -7.5390 -7.5390 -6.0098 -6.0098 -5.9551 -5.9551 -2.8090 -2.8090 -2.7713 -2.7713 -2.5880 -2.5880 -2.5841 -2.5841 -1.7006 -1.7006 -1.6607 -1.6607 -1.4542 -1.4542 -1.4382 -1.4382 -1.3175 -1.3175 -1.2319 -1.2319 -0.1918 -0.1918 -0.1831 -0.1831 1.2944 1.2944 1.3654 1.3654 2.1707 2.1707 2.2449 2.2449 2.2838 2.2838 2.3208 2.3208 2.5131 2.5131 2.5211 2.5211 3.3546 3.3546 3.4045 3.4045 3.4705 3.4705 3.6120 3.6120 7.9652 7.9652 7.9847 7.9847 9.2429 9.2429 9.5951 9.5951 10.4541 10.4541 10.7415 10.7415 11.0972 11.0972 11.1388 11.1388 11.1861 11.1861 11.1872 11.1872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1406-0.0000 ( 8401 PWs) bands (ev): -24.4197 -24.4197 -24.3985 -24.3985 -24.3911 -24.3911 -24.3704 -24.3704 -17.8484 -17.8484 -17.8460 -17.8460 -17.0783 -17.0783 -17.0650 -17.0650 -15.4952 -15.4952 -15.4770 -15.4770 -14.9271 -14.9271 -14.9268 -14.9268 -8.2080 -8.2080 -8.1702 -8.1702 -8.0775 -8.0775 -7.9995 -7.9995 -7.9278 -7.9278 -7.8585 -7.8585 -7.8136 -7.8136 -7.7372 -7.7372 -7.5779 -7.5779 -7.5617 -7.5617 -7.5571 -7.5571 -7.5394 -7.5394 -5.9940 -5.9940 -5.9180 -5.9180 -2.9262 -2.9262 -2.8317 -2.8317 -2.4862 -2.4862 -2.4144 -2.4144 -1.8486 -1.8486 -1.8192 -1.8192 -1.4645 -1.4645 -1.4416 -1.4416 -1.2355 -1.2355 -1.1237 -1.1237 -0.2119 -0.2119 -0.1997 -0.1997 1.2806 1.2806 1.3564 1.3564 2.1970 2.1970 2.2536 2.2536 2.2797 2.2797 2.3261 2.3261 2.5611 2.5611 2.5666 2.5666 3.3707 3.3707 3.3806 3.3806 3.4668 3.4668 3.5685 3.5685 7.9652 7.9652 7.9955 7.9955 9.3596 9.3596 10.1909 10.1909 10.3874 10.3874 10.8990 10.8990 10.9976 10.9976 11.0601 11.0601 11.0928 11.0928 11.1561 11.1562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1406 0.1051 ( 8406 PWs) bands (ev): -24.4164 -24.4164 -24.4076 -24.4076 -24.3822 -24.3822 -24.3736 -24.3736 -17.8478 -17.8478 -17.8466 -17.8466 -17.0750 -17.0750 -17.0684 -17.0684 -15.4907 -15.4907 -15.4816 -15.4816 -14.9269 -14.9269 -14.9268 -14.9268 -8.1930 -8.1930 -8.1725 -8.1725 -8.0644 -8.0644 -8.0241 -8.0241 -7.9166 -7.9166 -7.8847 -7.8847 -7.7879 -7.7879 -7.7532 -7.7532 -7.5756 -7.5756 -7.5689 -7.5689 -7.5494 -7.5494 -7.5421 -7.5421 -5.9726 -5.9726 -5.9346 -5.9346 -2.9054 -2.9054 -2.8576 -2.8576 -2.4672 -2.4672 -2.4310 -2.4310 -1.8404 -1.8404 -1.8254 -1.8254 -1.4587 -1.4587 -1.4473 -1.4473 -1.2075 -1.2075 -1.1517 -1.1517 -0.2090 -0.2090 -0.2029 -0.2029 1.2978 1.2978 1.3387 1.3387 2.1968 2.1968 2.2371 2.2371 2.2918 2.2918 2.3151 2.3151 2.5618 2.5618 2.5650 2.5650 3.3811 3.3811 3.4198 3.4198 3.4633 3.4633 3.5444 3.5444 7.9738 7.9738 7.9889 7.9889 9.4767 9.4767 9.8265 9.8265 10.5581 10.5581 10.7862 10.7862 11.0097 11.0097 11.0409 11.0409 11.1499 11.1500 11.2521 11.2521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2812 0.0000 ( 8374 PWs) bands (ev): -24.4088 -24.4088 -24.4088 -24.4088 -24.3807 -24.3807 -24.3807 -24.3807 -17.8472 -17.8472 -17.8472 -17.8472 -17.0807 -17.0807 -17.0807 -17.0807 -15.4905 -15.4905 -15.4905 -15.4905 -14.9073 -14.9073 -14.9073 -14.9073 -8.2033 -8.2033 -8.2033 -8.2033 -8.0558 -8.0558 -8.0558 -8.0558 -7.8841 -7.8841 -7.8841 -7.8841 -7.7763 -7.7763 -7.7763 -7.7763 -7.5692 -7.5692 -7.5692 -7.5692 -7.5475 -7.5475 -7.5475 -7.5475 -5.9283 -5.9283 -5.9283 -5.9283 -2.9158 -2.9158 -2.9158 -2.9158 -2.3288 -2.3288 -2.3288 -2.3288 -2.0148 -2.0148 -2.0148 -2.0148 -1.4598 -1.4598 -1.4598 -1.4598 -1.0938 -1.0938 -1.0938 -1.0938 -0.2238 -0.2238 -0.2238 -0.2238 1.3126 1.3126 1.3126 1.3126 2.2355 2.2355 2.2355 2.2355 2.3066 2.3066 2.3066 2.3066 2.6073 2.6073 2.6073 2.6073 3.3680 3.3680 3.3680 3.3680 3.4991 3.4991 3.4991 3.4991 7.9882 7.9882 7.9882 7.9882 10.0414 10.0414 10.0414 10.0414 10.7752 10.7752 10.7752 10.7752 10.8966 10.8966 10.8966 10.8966 11.1738 11.1738 11.1738 11.1738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2812 0.1051 ( 8406 PWs) bands (ev): -24.4088 -24.4088 -24.4088 -24.4088 -24.3808 -24.3808 -24.3808 -24.3808 -17.8471 -17.8471 -17.8471 -17.8471 -17.0808 -17.0808 -17.0808 -17.0808 -15.4905 -15.4905 -15.4905 -15.4905 -14.9073 -14.9073 -14.9073 -14.9073 -8.1904 -8.1904 -8.1904 -8.1904 -8.0707 -8.0707 -8.0707 -8.0707 -7.8763 -7.8763 -7.8763 -7.8763 -7.7838 -7.7838 -7.7838 -7.7838 -7.5688 -7.5688 -7.5688 -7.5688 -7.5483 -7.5483 -7.5483 -7.5483 -5.9261 -5.9261 -5.9261 -5.9261 -2.9140 -2.9140 -2.9140 -2.9140 -2.3297 -2.3297 -2.3297 -2.3297 -2.0165 -2.0165 -2.0165 -2.0165 -1.4597 -1.4597 -1.4597 -1.4597 -1.0925 -1.0925 -1.0925 -1.0925 -0.2241 -0.2241 -0.2241 -0.2241 1.3026 1.3026 1.3026 1.3026 2.2489 2.2489 2.2489 2.2489 2.3078 2.3078 2.3078 2.3078 2.6061 2.6061 2.6061 2.6061 3.3466 3.3466 3.3466 3.3466 3.5177 3.5177 3.5177 3.5177 7.9894 7.9894 7.9894 7.9894 10.1367 10.1367 10.1367 10.1367 10.4722 10.4722 10.4722 10.4722 10.8930 10.8930 10.8930 10.8930 11.3235 11.3235 11.3235 11.3236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 8432 PWs) bands (ev): -24.4074 -24.4074 -24.3795 -24.3795 -24.3789 -24.3789 -24.3515 -24.3515 -17.8294 -17.8294 -17.8260 -17.8260 -17.0563 -17.0563 -17.0354 -17.0354 -15.4757 -15.4757 -15.4547 -15.4547 -14.9340 -14.9340 -14.9308 -14.9308 -8.1879 -8.1879 -8.1213 -8.1213 -8.0861 -8.0861 -7.9823 -7.9823 -7.9518 -7.9518 -7.8402 -7.8402 -7.8315 -7.8315 -7.7330 -7.7330 -7.7042 -7.7042 -7.6912 -7.6912 -7.6839 -7.6839 -7.6784 -7.6784 -5.9689 -5.9689 -5.9134 -5.9134 -2.7779 -2.7779 -2.7190 -2.7190 -2.5590 -2.5590 -2.5508 -2.5508 -1.7473 -1.7473 -1.7382 -1.7382 -1.7180 -1.7180 -1.6326 -1.6326 -1.3634 -1.3634 -1.2229 -1.2229 -0.4235 -0.4235 -0.4114 -0.4114 1.2900 1.2900 1.3795 1.3795 2.1324 2.1324 2.1332 2.1332 2.2457 2.2457 2.3480 2.3480 2.3650 2.3650 2.3898 2.3898 3.3199 3.3199 3.4128 3.4128 3.4486 3.4486 3.7158 3.7158 7.5905 7.5905 7.6271 7.6271 9.6808 9.6808 10.4413 10.4413 10.7304 10.7304 10.8317 10.8317 10.9236 10.9236 11.3535 11.3535 11.3735 11.3735 11.6673 11.6673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1051 ( 8446 PWs) bands (ev): -24.4036 -24.4036 -24.3932 -24.3932 -24.3653 -24.3653 -24.3552 -24.3552 -17.8286 -17.8286 -17.8269 -17.8269 -17.0511 -17.0511 -17.0407 -17.0407 -15.4705 -15.4705 -15.4600 -15.4600 -14.9331 -14.9331 -14.9315 -14.9315 -8.1745 -8.1745 -8.1448 -8.1448 -8.0541 -8.0541 -8.0056 -8.0056 -7.9314 -7.9314 -7.8874 -7.8874 -7.7883 -7.7883 -7.7422 -7.7422 -7.7092 -7.7092 -7.6981 -7.6981 -7.6837 -7.6837 -7.6758 -7.6758 -5.9531 -5.9531 -5.9251 -5.9251 -2.7648 -2.7648 -2.7354 -2.7354 -2.5546 -2.5546 -2.5502 -2.5502 -1.7572 -1.7572 -1.7489 -1.7489 -1.6906 -1.6906 -1.6505 -1.6505 -1.3247 -1.3247 -1.2552 -1.2552 -0.4197 -0.4197 -0.4135 -0.4135 1.3185 1.3185 1.3641 1.3641 2.1280 2.1280 2.1302 2.1302 2.2379 2.2379 2.2811 2.2811 2.3949 2.3949 2.3989 2.3989 3.3592 3.3592 3.4226 3.4226 3.4994 3.4994 3.6491 3.6491 7.6036 7.6036 7.6219 7.6219 9.7772 9.7772 10.0934 10.0934 10.8457 10.8457 10.8623 10.8623 10.9655 10.9655 11.2192 11.2192 11.6014 11.6014 11.6702 11.6702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1406-0.0000 ( 8422 PWs) bands (ev): -24.4030 -24.4030 -24.3828 -24.3828 -24.3754 -24.3754 -24.3556 -24.3556 -17.8271 -17.8271 -17.8248 -17.8248 -17.0615 -17.0615 -17.0468 -17.0468 -15.4805 -15.4805 -15.4661 -15.4661 -14.9151 -14.9151 -14.9126 -14.9126 -8.1910 -8.1910 -8.1575 -8.1575 -8.0747 -8.0747 -8.0106 -8.0106 -7.9199 -7.9199 -7.8459 -7.8459 -7.8136 -7.8136 -7.7443 -7.7443 -7.7107 -7.7107 -7.6924 -7.6924 -7.6777 -7.6777 -7.6742 -7.6742 -5.9402 -5.9402 -5.9010 -5.9010 -2.8977 -2.8977 -2.8295 -2.8295 -2.4531 -2.4531 -2.3893 -2.3893 -1.8610 -1.8610 -1.8080 -1.8080 -1.7381 -1.7381 -1.7245 -1.7245 -1.2093 -1.2093 -1.1282 -1.1282 -0.4236 -0.4236 -0.4184 -0.4184 1.3178 1.3178 1.3662 1.3662 2.0829 2.0829 2.1031 2.1031 2.2326 2.2326 2.3148 2.3148 2.4106 2.4106 2.4134 2.4134 3.3866 3.3866 3.4145 3.4145 3.4834 3.4834 3.6149 3.6149 7.6405 7.6405 7.6573 7.6573 9.9016 9.9016 10.6651 10.6651 10.7075 10.7075 10.7955 10.7955 10.9599 10.9599 11.2104 11.2104 11.4976 11.4976 11.7220 11.7220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1406 0.1051 ( 8416 PWs) bands (ev): -24.3999 -24.3999 -24.3914 -24.3914 -24.3669 -24.3669 -24.3587 -24.3587 -17.8265 -17.8265 -17.8254 -17.8254 -17.0579 -17.0579 -17.0505 -17.0505 -15.4769 -15.4769 -15.4697 -15.4697 -14.9144 -14.9144 -14.9132 -14.9132 -8.1789 -8.1789 -8.1611 -8.1611 -8.0639 -8.0639 -8.0293 -8.0293 -7.9049 -7.9049 -7.8707 -7.8707 -7.7942 -7.7942 -7.7611 -7.7611 -7.7033 -7.7033 -7.6904 -7.6904 -7.6816 -7.6816 -7.6761 -7.6761 -5.9287 -5.9287 -5.9089 -5.9089 -2.8803 -2.8803 -2.8460 -2.8460 -2.4383 -2.4383 -2.4065 -2.4065 -1.8498 -1.8498 -1.8246 -1.8246 -1.7331 -1.7331 -1.7247 -1.7247 -1.1885 -1.1885 -1.1480 -1.1480 -0.4220 -0.4220 -0.4194 -0.4194 1.3276 1.3276 1.3533 1.3533 2.0817 2.0817 2.0961 2.0961 2.2468 2.2468 2.2939 2.2939 2.4122 2.4122 2.4184 2.4184 3.4071 3.4071 3.4551 3.4551 3.4766 3.4766 3.5737 3.5737 7.6469 7.6469 7.6555 7.6555 10.0093 10.0093 10.3396 10.3396 10.7118 10.7118 10.7550 10.7550 11.0823 11.0823 11.2674 11.2674 11.5935 11.5935 11.7105 11.7105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2812 0.0000 ( 8440 PWs) bands (ev): -24.3927 -24.3927 -24.3927 -24.3927 -24.3655 -24.3655 -24.3655 -24.3655 -17.8241 -17.8241 -17.8241 -17.8241 -17.0625 -17.0625 -17.0625 -17.0625 -15.4808 -15.4808 -15.4807 -15.4807 -14.8959 -14.8959 -14.8959 -14.8959 -8.1923 -8.1923 -8.1813 -8.1813 -8.0616 -8.0616 -8.0462 -8.0462 -7.8778 -7.8778 -7.8692 -7.8692 -7.7863 -7.7863 -7.7761 -7.7761 -7.7051 -7.7051 -7.6959 -7.6959 -7.6724 -7.6724 -7.6691 -7.6691 -5.9007 -5.9007 -5.9005 -5.9005 -2.9287 -2.9287 -2.9275 -2.9275 -2.3166 -2.3166 -2.3157 -2.3157 -1.9755 -1.9755 -1.9742 -1.9742 -1.7314 -1.7314 -1.7313 -1.7313 -1.0719 -1.0719 -1.0708 -1.0708 -0.4267 -0.4267 -0.4263 -0.4263 1.3428 1.3428 1.3436 1.3436 2.0696 2.0696 2.0699 2.0699 2.2641 2.2641 2.2679 2.2679 2.4306 2.4306 2.4351 2.4351 3.4432 3.4432 3.4447 3.4447 3.4928 3.4928 3.4930 3.4930 7.6884 7.6884 7.6888 7.6888 10.5683 10.5683 10.5703 10.5703 10.6741 10.6741 10.6757 10.6757 11.1678 11.1678 11.1683 11.1683 11.5161 11.5161 11.5179 11.5179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2812 0.1051 ( 8402 PWs) bands (ev): -24.3927 -24.3927 -24.3927 -24.3927 -24.3655 -24.3655 -24.3655 -24.3655 -17.8241 -17.8241 -17.8241 -17.8241 -17.0625 -17.0625 -17.0625 -17.0625 -15.4808 -15.4808 -15.4808 -15.4808 -14.8959 -14.8959 -14.8959 -14.8959 -8.1797 -8.1797 -8.1731 -8.1731 -8.0702 -8.0702 -8.0615 -8.0615 -7.8685 -7.8685 -7.8638 -7.8638 -7.7916 -7.7916 -7.7860 -7.7860 -7.6989 -7.6989 -7.6930 -7.6930 -7.6763 -7.6763 -7.6732 -7.6732 -5.8990 -5.8990 -5.8989 -5.8989 -2.9268 -2.9268 -2.9262 -2.9262 -2.3168 -2.3168 -2.3164 -2.3164 -1.9773 -1.9773 -1.9766 -1.9766 -1.7322 -1.7322 -1.7321 -1.7321 -1.0692 -1.0692 -1.0686 -1.0686 -0.4269 -0.4269 -0.4266 -0.4266 1.3350 1.3350 1.3354 1.3354 2.0666 2.0666 2.0668 2.0668 2.2826 2.2826 2.2847 2.2847 2.4267 2.4267 2.4292 2.4292 3.4269 3.4269 3.4275 3.4275 3.5080 3.5080 3.5082 3.5082 7.6897 7.6897 7.6899 7.6899 10.6142 10.6142 10.6144 10.6144 10.6963 10.6963 10.6965 10.6965 10.9709 10.9709 10.9709 10.9709 11.6331 11.6331 11.6332 11.6332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 8442 PWs) bands (ev): -24.3731 -24.3731 -24.3476 -24.3476 -24.3475 -24.3475 -24.3221 -24.3221 -17.7970 -17.7970 -17.7796 -17.7796 -17.0248 -17.0248 -16.9995 -16.9995 -15.4375 -15.4375 -15.4281 -15.4281 -14.9085 -14.9085 -14.8973 -14.8973 -8.2001 -8.2001 -8.1906 -8.1906 -8.1559 -8.1559 -8.1498 -8.1498 -7.9589 -7.9589 -7.9409 -7.9409 -7.9295 -7.9295 -7.8793 -7.8793 -7.8304 -7.8304 -7.7703 -7.7703 -7.7356 -7.7356 -7.6715 -7.6715 -5.8745 -5.8745 -5.8559 -5.8559 -2.7062 -2.7062 -2.6758 -2.6758 -2.5146 -2.5146 -2.4851 -2.4851 -2.2830 -2.2830 -2.2317 -2.2317 -1.7266 -1.7266 -1.6277 -1.6277 -1.3636 -1.3636 -1.2862 -1.2862 -0.8379 -0.8379 -0.8355 -0.8355 1.3555 1.3555 1.3596 1.3596 1.7973 1.7973 1.8893 1.8893 2.0641 2.0641 2.1672 2.1672 2.3731 2.3731 2.3835 2.3835 3.3215 3.3215 3.4339 3.4339 3.5067 3.5067 3.7857 3.7857 6.9236 6.9236 7.1135 7.1135 10.2879 10.2879 10.2956 10.2956 10.8680 10.8680 11.4795 11.4795 11.5072 11.5072 12.0016 12.0016 12.3538 12.3538 12.8866 12.8868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1051 ( 8449 PWs) bands (ev): -24.3697 -24.3697 -24.3603 -24.3603 -24.3348 -24.3348 -24.3255 -24.3255 -17.7928 -17.7928 -17.7841 -17.7841 -17.0184 -17.0184 -17.0058 -17.0058 -15.4352 -15.4352 -15.4305 -15.4305 -14.9057 -14.9057 -14.9001 -14.9001 -8.1887 -8.1887 -8.1823 -8.1823 -8.1683 -8.1683 -8.1540 -8.1540 -7.9554 -7.9554 -7.9464 -7.9464 -7.9198 -7.9198 -7.8950 -7.8950 -7.8177 -7.8177 -7.7868 -7.7868 -7.7154 -7.7154 -7.6853 -7.6853 -5.8684 -5.8684 -5.8588 -5.8588 -2.7045 -2.7045 -2.6886 -2.6886 -2.4927 -2.4927 -2.4777 -2.4777 -2.2818 -2.2818 -2.2552 -2.2552 -1.7018 -1.7018 -1.6527 -1.6527 -1.3444 -1.3444 -1.3061 -1.3061 -0.8365 -0.8365 -0.8352 -0.8352 1.3573 1.3573 1.3594 1.3594 1.8186 1.8186 1.8652 1.8652 2.0843 2.0843 2.1354 2.1354 2.3772 2.3772 2.3824 2.3824 3.3668 3.3668 3.4482 3.4482 3.5385 3.5385 3.7029 3.7029 6.9723 6.9723 7.0673 7.0673 10.2688 10.2688 10.2762 10.2762 11.0016 11.0016 11.2629 11.2629 11.6779 11.6779 11.8857 11.8857 12.4885 12.4885 12.7182 12.7182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1406-0.0000 ( 8442 PWs) bands (ev): -24.3693 -24.3693 -24.3512 -24.3512 -24.3437 -24.3437 -24.3258 -24.3258 -17.7892 -17.7892 -17.7768 -17.7768 -17.0277 -17.0277 -17.0100 -17.0100 -15.4509 -15.4509 -15.4444 -15.4444 -14.8914 -14.8914 -14.8836 -14.8836 -8.1964 -8.1964 -8.1769 -8.1769 -8.1662 -8.1662 -8.1361 -8.1361 -7.9781 -7.9781 -7.9584 -7.9584 -7.9040 -7.9040 -7.8759 -7.8759 -7.8244 -7.8244 -7.7895 -7.7895 -7.7104 -7.7104 -7.6798 -7.6798 -5.8630 -5.8630 -5.8490 -5.8490 -2.8610 -2.8610 -2.8285 -2.8285 -2.4114 -2.4114 -2.3657 -2.3657 -2.2540 -2.2540 -2.2198 -2.2198 -1.8513 -1.8513 -1.7760 -1.7760 -1.1608 -1.1608 -1.1318 -1.1318 -0.8180 -0.8180 -0.8113 -0.8113 1.3794 1.3794 1.3858 1.3858 1.7262 1.7262 1.7915 1.7915 2.0727 2.0727 2.1370 2.1370 2.3183 2.3183 2.3300 2.3300 3.3933 3.3933 3.4657 3.4657 3.5154 3.5154 3.7046 3.7046 7.0518 7.0518 7.1801 7.1801 10.2738 10.2738 10.3062 10.3062 11.0762 11.0762 11.3816 11.3816 11.4210 11.4210 11.9256 11.9256 12.3659 12.3659 12.5731 12.5732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1406 0.1051 ( 8442 PWs) bands (ev): -24.3665 -24.3665 -24.3588 -24.3588 -24.3362 -24.3362 -24.3286 -24.3286 -17.7861 -17.7861 -17.7799 -17.7799 -17.0232 -17.0232 -17.0144 -17.0144 -15.4493 -15.4493 -15.4460 -15.4460 -14.8894 -14.8894 -14.8855 -14.8855 -8.1911 -8.1911 -8.1791 -8.1791 -8.1603 -8.1603 -8.1402 -8.1402 -7.9715 -7.9715 -7.9584 -7.9584 -7.9108 -7.9108 -7.8954 -7.8954 -7.8091 -7.8091 -7.7882 -7.7882 -7.7053 -7.7053 -7.6887 -7.6887 -5.8583 -5.8583 -5.8510 -5.8510 -2.8537 -2.8537 -2.8374 -2.8374 -2.3938 -2.3938 -2.3678 -2.3678 -2.2575 -2.2575 -2.2372 -2.2372 -1.8299 -1.8299 -1.7926 -1.7926 -1.1532 -1.1532 -1.1388 -1.1388 -0.8170 -0.8170 -0.8134 -0.8134 1.3782 1.3782 1.3827 1.3827 1.7472 1.7472 1.7802 1.7802 2.0836 2.0836 2.1158 2.1158 2.3225 2.3225 2.3288 2.3288 3.4237 3.4237 3.4837 3.4837 3.5280 3.5280 3.6455 3.6455 7.0844 7.0844 7.1485 7.1485 10.2800 10.2800 10.3006 10.3006 11.1138 11.1138 11.2313 11.2313 11.6395 11.6395 11.8534 11.8534 12.3939 12.3940 12.4930 12.4931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2812-0.0000 ( 8434 PWs) bands (ev): -24.3602 -24.3602 -24.3602 -24.3602 -24.3348 -24.3348 -24.3348 -24.3348 -17.7775 -17.7775 -17.7775 -17.7775 -17.0257 -17.0257 -17.0257 -17.0257 -15.4617 -15.4617 -15.4617 -15.4617 -14.8730 -14.8730 -14.8729 -14.8729 -8.2012 -8.2012 -8.1791 -8.1791 -8.1457 -8.1457 -8.1271 -8.1271 -7.9867 -7.9867 -7.9705 -7.9705 -7.8946 -7.8946 -7.8781 -7.8781 -7.8111 -7.8111 -7.8052 -7.8052 -7.6909 -7.6909 -7.6890 -7.6890 -5.8464 -5.8464 -5.8463 -5.8463 -2.9617 -2.9617 -2.9607 -2.9607 -2.3010 -2.3010 -2.3006 -2.3006 -2.2242 -2.2242 -2.2239 -2.2239 -1.8971 -1.8971 -1.8962 -1.8962 -1.0240 -1.0240 -1.0232 -1.0232 -0.7970 -0.7970 -0.7962 -0.7962 1.4008 1.4008 1.4012 1.4012 1.6937 1.6937 1.6939 1.6939 2.0872 2.0872 2.0911 2.0911 2.2652 2.2652 2.2698 2.2698 3.4771 3.4771 3.4777 3.4777 3.5731 3.5731 3.5741 3.5741 7.2137 7.2137 7.2141 7.2141 10.2882 10.2882 10.2888 10.2888 11.3128 11.3128 11.3136 11.3136 11.6105 11.6105 11.6113 11.6113 12.3016 12.3016 12.3016 12.3016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2812 0.1051 ( 8442 PWs) bands (ev): -24.3602 -24.3602 -24.3602 -24.3602 -24.3348 -24.3348 -24.3348 -24.3348 -17.7775 -17.7775 -17.7775 -17.7775 -17.0257 -17.0257 -17.0257 -17.0257 -15.4617 -15.4617 -15.4616 -15.4616 -14.8730 -14.8730 -14.8729 -14.8729 -8.1938 -8.1938 -8.1825 -8.1825 -8.1401 -8.1401 -8.1306 -8.1306 -7.9805 -7.9805 -7.9698 -7.9698 -7.9111 -7.9111 -7.9013 -7.9013 -7.7912 -7.7912 -7.7889 -7.7889 -7.6959 -7.6959 -7.6948 -7.6948 -5.8452 -5.8452 -5.8452 -5.8452 -2.9616 -2.9616 -2.9611 -2.9611 -2.3003 -2.3003 -2.3001 -2.3001 -2.2240 -2.2240 -2.2239 -2.2239 -1.8999 -1.8999 -1.8995 -1.8995 -1.0199 -1.0199 -1.0195 -1.0195 -0.7990 -0.7990 -0.7986 -0.7986 1.3966 1.3966 1.3967 1.3967 1.7014 1.7014 1.7015 1.7015 2.0872 2.0872 2.0892 2.0892 2.2659 2.2659 2.2682 2.2682 3.4748 3.4748 3.4751 3.4751 3.5742 3.5742 3.5747 3.5747 7.2139 7.2139 7.2141 7.2141 10.2957 10.2957 10.2959 10.2959 11.3069 11.3069 11.3073 11.3073 11.6321 11.6321 11.6324 11.6324 12.3215 12.3215 12.3216 12.3217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8442 PWs) bands (ev): -24.3558 -24.3558 -24.3318 -24.3318 -24.3313 -24.3313 -24.3073 -24.3073 -17.7808 -17.7808 -17.7561 -17.7561 -17.0089 -17.0089 -16.9814 -16.9814 -15.4182 -15.4182 -15.4148 -15.4148 -14.8958 -14.8958 -14.8804 -14.8804 -8.3335 -8.3335 -8.2519 -8.2519 -8.2414 -8.2414 -8.2332 -8.2332 -8.0039 -8.0039 -7.9761 -7.9761 -7.9629 -7.9629 -7.8767 -7.8767 -7.8293 -7.8293 -7.7560 -7.7560 -7.7119 -7.7119 -7.6586 -7.6586 -5.8519 -5.8519 -5.8081 -5.8081 -2.6744 -2.6744 -2.6544 -2.6544 -2.6075 -2.6075 -2.5008 -2.5008 -2.4584 -2.4584 -2.3737 -2.3737 -1.7325 -1.7325 -1.6258 -1.6258 -1.3630 -1.3630 -1.3173 -1.3173 -1.0357 -1.0357 -1.0247 -1.0247 1.3478 1.3478 1.3883 1.3883 1.6341 1.6341 1.7755 1.7755 1.9252 1.9252 2.0632 2.0632 2.3857 2.3857 2.4491 2.4491 3.3210 3.3210 3.4292 3.4292 3.5375 3.5375 3.8126 3.8126 6.6333 6.6333 6.8911 6.8911 10.0569 10.0569 10.1007 10.1007 11.5682 11.5682 11.7297 11.7297 12.2299 12.2299 12.3961 12.3961 12.4727 12.4727 12.6036 12.6036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1051 ( 8426 PWs) bands (ev): -24.3526 -24.3526 -24.3437 -24.3437 -24.3194 -24.3194 -24.3105 -24.3105 -17.7748 -17.7748 -17.7625 -17.7625 -17.0019 -17.0019 -16.9881 -16.9881 -15.4174 -15.4174 -15.4157 -15.4157 -14.8919 -14.8919 -14.8842 -14.8842 -8.3125 -8.3125 -8.2708 -8.2708 -8.2401 -8.2401 -8.2369 -8.2369 -8.0018 -8.0018 -7.9912 -7.9912 -7.9389 -7.9389 -7.9020 -7.9020 -7.8041 -7.8041 -7.7707 -7.7707 -7.6972 -7.6972 -7.6711 -7.6711 -5.8393 -5.8393 -5.8174 -5.8174 -2.6867 -2.6867 -2.6741 -2.6741 -2.5706 -2.5706 -2.4961 -2.4961 -2.4529 -2.4529 -2.3918 -2.3918 -1.7029 -1.7029 -1.6490 -1.6490 -1.3560 -1.3560 -1.3328 -1.3328 -1.0334 -1.0334 -1.0280 -1.0280 1.3566 1.3566 1.3768 1.3768 1.6689 1.6689 1.7396 1.7396 1.9604 1.9604 2.0293 2.0293 2.4005 2.4005 2.4322 2.4322 3.3703 3.3703 3.4541 3.4541 3.5561 3.5561 3.7233 3.7233 6.6966 6.6966 6.8255 6.8255 10.0768 10.0768 10.0983 10.0983 11.6035 11.6035 11.6893 11.6893 12.2663 12.2663 12.3598 12.3598 12.5011 12.5011 12.5271 12.5271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1406 0.0000 ( 8442 PWs) bands (ev): -24.3523 -24.3523 -24.3353 -24.3353 -24.3278 -24.3278 -24.3108 -24.3108 -17.7701 -17.7701 -17.7524 -17.7524 -17.0106 -17.0106 -16.9914 -16.9914 -15.4362 -15.4362 -15.4336 -15.4336 -14.8795 -14.8795 -14.8690 -14.8690 -8.2960 -8.2960 -8.2545 -8.2545 -8.2404 -8.2404 -8.2277 -8.2277 -8.0179 -8.0179 -8.0091 -8.0091 -7.9280 -7.9280 -7.8876 -7.8876 -7.8123 -7.8123 -7.7759 -7.7759 -7.6903 -7.6903 -7.6643 -7.6643 -5.8410 -5.8410 -5.8078 -5.8078 -2.8488 -2.8488 -2.8287 -2.8287 -2.5446 -2.5446 -2.4421 -2.4421 -2.4024 -2.4024 -2.2981 -2.2981 -1.8486 -1.8486 -1.7638 -1.7638 -1.1361 -1.1361 -1.1265 -1.1265 -1.0036 -1.0036 -0.9946 -0.9946 1.3845 1.3845 1.4177 1.4177 1.5561 1.5561 1.6416 1.6416 1.9370 1.9370 2.0103 2.0103 2.3147 2.3147 2.3524 2.3524 3.3931 3.3931 3.4841 3.4841 3.5312 3.5312 3.7467 3.7467 6.7940 6.7940 6.9750 6.9750 10.0850 10.0850 10.1376 10.1376 11.5061 11.5061 11.6666 11.6666 11.9647 11.9647 12.1990 12.1990 12.2336 12.2336 12.3873 12.5512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1406 0.1051 ( 8454 PWs) bands (ev): -24.3496 -24.3496 -24.3424 -24.3424 -24.3207 -24.3207 -24.3135 -24.3135 -17.7658 -17.7658 -17.7569 -17.7569 -17.0057 -17.0057 -16.9961 -16.9961 -15.4355 -15.4355 -15.4342 -15.4342 -14.8769 -14.8769 -14.8717 -14.8717 -8.2823 -8.2823 -8.2583 -8.2583 -8.2429 -8.2429 -8.2340 -8.2340 -8.0130 -8.0130 -8.0067 -8.0067 -7.9316 -7.9316 -7.9103 -7.9103 -7.7924 -7.7924 -7.7736 -7.7736 -7.6873 -7.6873 -7.6730 -7.6730 -5.8313 -5.8313 -5.8147 -5.8147 -2.8485 -2.8485 -2.8382 -2.8382 -2.5183 -2.5183 -2.4670 -2.4670 -2.3758 -2.3758 -2.3242 -2.3242 -1.8238 -1.8238 -1.7816 -1.7816 -1.1342 -1.1342 -1.1293 -1.1293 -1.0038 -1.0038 -0.9990 -0.9990 1.3926 1.3926 1.4092 1.4092 1.5848 1.5848 1.6292 1.6292 1.9475 1.9475 1.9858 1.9858 2.3244 2.3244 2.3433 2.3433 3.4217 3.4217 3.4901 3.4901 3.5572 3.5572 3.6842 3.6842 6.8380 6.8380 6.9285 6.9285 10.1063 10.1063 10.1330 10.1330 11.5584 11.5584 11.6418 11.6418 12.0351 12.0351 12.2372 12.2372 12.2632 12.2632 12.3578 12.3578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2812 0.0000 ( 8452 PWs) bands (ev): -24.3438 -24.3438 -24.3438 -24.3438 -24.3193 -24.3193 -24.3193 -24.3193 -17.7539 -17.7539 -17.7539 -17.7539 -17.0070 -17.0070 -17.0070 -17.0070 -15.4523 -15.4523 -15.4523 -15.4523 -14.8614 -14.8614 -14.8614 -14.8614 -8.2524 -8.2524 -8.2524 -8.2524 -8.2357 -8.2357 -8.2357 -8.2357 -8.0264 -8.0264 -8.0264 -8.0264 -7.9060 -7.9060 -7.9060 -7.9060 -7.7931 -7.7931 -7.7931 -7.7931 -7.6723 -7.6723 -7.6723 -7.6723 -5.8180 -5.8180 -5.8180 -5.8180 -2.9797 -2.9797 -2.9797 -2.9797 -2.4525 -2.4525 -2.4525 -2.4525 -2.2972 -2.2972 -2.2972 -2.2972 -1.8587 -1.8587 -1.8587 -1.8587 -0.9977 -0.9977 -0.9977 -0.9977 -0.9674 -0.9674 -0.9674 -0.9674 1.4350 1.4350 1.4350 1.4350 1.5070 1.5070 1.5070 1.5070 1.9395 1.9395 1.9395 1.9395 2.2543 2.2543 2.2543 2.2543 3.4713 3.4713 3.4713 3.4713 3.6294 3.6294 3.6294 3.6294 7.0073 7.0073 7.0073 7.0073 10.1485 10.1485 10.1485 10.1485 11.4711 11.4711 11.4711 11.4711 11.9880 11.9880 11.9880 11.9880 12.1224 12.1224 12.1224 12.1224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2812 0.1051 ( 8472 PWs) bands (ev): -24.3438 -24.3438 -24.3438 -24.3438 -24.3193 -24.3193 -24.3193 -24.3193 -17.7539 -17.7539 -17.7539 -17.7539 -17.0071 -17.0071 -17.0071 -17.0071 -15.4522 -15.4522 -15.4522 -15.4522 -14.8614 -14.8614 -14.8614 -14.8614 -8.2523 -8.2523 -8.2523 -8.2523 -8.2345 -8.2345 -8.2345 -8.2345 -8.0203 -8.0203 -8.0203 -8.0203 -7.9261 -7.9261 -7.9261 -7.9261 -7.7755 -7.7755 -7.7755 -7.7755 -7.6776 -7.6776 -7.6776 -7.6776 -5.8169 -5.8169 -5.8169 -5.8169 -2.9822 -2.9822 -2.9822 -2.9822 -2.4508 -2.4508 -2.4508 -2.4508 -2.2957 -2.2957 -2.2957 -2.2957 -1.8620 -1.8620 -1.8620 -1.8620 -0.9941 -0.9941 -0.9941 -0.9941 -0.9711 -0.9711 -0.9711 -0.9711 1.4359 1.4359 1.4359 1.4359 1.5182 1.5182 1.5182 1.5182 1.9304 1.9304 1.9304 1.9304 2.2555 2.2555 2.2555 2.2555 3.4608 3.4608 3.4608 3.4608 3.6365 3.6365 3.6365 3.6365 7.0063 7.0063 7.0063 7.0063 10.1540 10.1540 10.1540 10.1540 11.5615 11.5615 11.5615 11.5615 11.9678 11.9678 11.9678 11.9678 12.0851 12.0851 12.0851 12.0851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9079 ev ! total energy = -544.73945216 Ry Harris-Foulkes estimate = -544.73945216 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -215.82902708 Ry hartree contribution = 153.91151764 Ry xc contribution = -123.79883499 Ry ewald contribution = -359.02310773 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KCO2.save init_run : 4.24s CPU 4.37s WALL ( 1 calls) electrons : 153.13s CPU 155.06s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 3.99s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 135.96s CPU 137.58s WALL ( 12 calls) sum_band : 16.14s CPU 16.38s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 0.92s CPU 0.94s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.22s WALL ( 600 calls) cegterg : 133.64s CPU 135.06s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.87s WALL ( 288 calls) addusdens : 0.47s CPU 0.47s WALL ( 12 calls) Called by *egterg: h_psi : 75.98s CPU 77.22s WALL ( 1459 calls) s_psi : 6.90s CPU 6.93s WALL ( 1459 calls) g_psi : 0.11s CPU 0.09s WALL ( 1147 calls) cdiaghg : 40.94s CPU 41.13s WALL ( 1435 calls) cegterg:over : 5.48s CPU 5.48s WALL ( 1147 calls) cegterg:upda : 3.62s CPU 3.65s WALL ( 1147 calls) cegterg:last : 1.23s CPU 1.21s WALL ( 288 calls) cdiaghg:chol : 1.92s CPU 1.94s WALL ( 1435 calls) cdiaghg:inve : 1.40s CPU 1.44s WALL ( 1435 calls) cdiaghg:para : 3.02s CPU 2.99s WALL ( 2870 calls) Called by h_psi: h_psi:vloc : 63.63s CPU 64.90s WALL ( 1459 calls) h_psi:vnl : 12.18s CPU 12.15s WALL ( 1459 calls) add_vuspsi : 6.03s CPU 6.01s WALL ( 1459 calls) General routines calbec : 8.26s CPU 8.28s WALL ( 1747 calls) fft : 0.16s CPU 0.17s WALL ( 387 calls) ffts : 0.03s CPU 0.03s WALL ( 100 calls) fftw : 71.80s CPU 73.40s WALL ( 463880 calls) interpolate : 0.08s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 46.61s CPU 48.02s WALL ( 464367 calls) PWSCF : 2m44.47s CPU 2m50.73s WALL This run was terminated on: 6:28:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=