Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:44 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 32 18 5 3085 1293 197 Max 33 19 6 3106 1322 213 Sum 2373 1325 383 223007 94081 14623 bravais-lattice index = 14 lattice parameter (alat) = 8.3293 a.u. unit-cell volume = 2234.6978 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 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)= 8.329345 celldm(2)= 1.327109 celldm(3)= 2.941398 celldm(4)= -0.001065 celldm(5)= -0.052162 celldm(6)= -0.125905 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.167089 1.316549 0.000000 ) a(3) = ( -0.153428 -0.022629 2.937307 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.126915 0.053212 ) b(2) = ( 0.000000 0.759562 0.005852 ) b(3) = ( 0.000000 0.000000 0.340448 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 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 0.1134826), wk = 0.0277778 k( 3) = ( 0.0000000 0.1898904 0.0014629), wk = 0.0277778 k( 4) = ( 0.0000000 0.1898904 0.1149456), wk = 0.0277778 k( 5) = ( 0.0000000 0.1898904 -0.1120197), wk = 0.0277778 k( 6) = ( 0.0000000 -0.3797809 -0.0029258), wk = 0.0138889 k( 7) = ( 0.0000000 -0.3797809 0.1105568), wk = 0.0277778 k( 8) = ( 0.1666667 0.0211524 0.0088687), wk = 0.0277778 k( 9) = ( 0.1666667 0.0211524 0.1223513), wk = 0.0277778 k( 10) = ( 0.1666667 0.0211524 -0.1046140), wk = 0.0277778 k( 11) = ( 0.1666667 0.2110429 0.0103316), wk = 0.0277778 k( 12) = ( 0.1666667 0.2110429 0.1238142), wk = 0.0277778 k( 13) = ( 0.1666667 0.2110429 -0.1031511), wk = 0.0277778 k( 14) = ( 0.1666667 -0.3586284 0.0059429), wk = 0.0277778 k( 15) = ( 0.1666667 -0.3586284 0.1194255), wk = 0.0277778 k( 16) = ( 0.1666667 -0.3586284 -0.1075398), wk = 0.0277778 k( 17) = ( 0.1666667 -0.1687380 0.0074058), wk = 0.0277778 k( 18) = ( 0.1666667 -0.1687380 0.1208884), wk = 0.0277778 k( 19) = ( 0.1666667 -0.1687380 -0.1060769), wk = 0.0277778 k( 20) = ( 0.3333333 0.0423049 0.0177374), wk = 0.0277778 k( 21) = ( 0.3333333 0.0423049 0.1312200), wk = 0.0277778 k( 22) = ( 0.3333333 0.0423049 -0.0957453), wk = 0.0277778 k( 23) = ( 0.3333333 0.2321953 0.0192003), wk = 0.0277778 k( 24) = ( 0.3333333 0.2321953 0.1326829), wk = 0.0277778 k( 25) = ( 0.3333333 0.2321953 -0.0942824), wk = 0.0277778 k( 26) = ( 0.3333333 -0.3374760 0.0148115), wk = 0.0277778 k( 27) = ( 0.3333333 -0.3374760 0.1282942), wk = 0.0277778 k( 28) = ( 0.3333333 -0.3374760 -0.0986711), wk = 0.0277778 k( 29) = ( 0.3333333 -0.1475856 0.0162744), wk = 0.0277778 k( 30) = ( 0.3333333 -0.1475856 0.1297571), wk = 0.0277778 k( 31) = ( 0.3333333 -0.1475856 -0.0972082), wk = 0.0277778 k( 32) = ( -0.5000000 -0.0634573 -0.0266060), wk = 0.0138889 k( 33) = ( -0.5000000 -0.0634573 0.0868766), wk = 0.0277778 k( 34) = ( -0.5000000 0.1264331 -0.0251431), wk = 0.0277778 k( 35) = ( -0.5000000 0.1264331 0.0883395), wk = 0.0277778 k( 36) = ( -0.5000000 0.1264331 -0.1386258), wk = 0.0277778 k( 37) = ( -0.5000000 -0.4432381 -0.0295319), wk = 0.0138889 k( 38) = ( -0.5000000 -0.4432381 0.0839508), 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 = 0.0277778 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0277778 k( 10) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0277778 k( 11) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0277778 k( 13) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0277778 k( 14) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0277778 k( 15) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0277778 k( 17) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 -0.2500000 0.3333333), wk = 0.0277778 k( 19) = ( 0.1666667 -0.2500000 -0.3333333), wk = 0.0277778 k( 20) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0277778 k( 21) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0277778 k( 22) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0277778 k( 23) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0277778 k( 24) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0277778 k( 25) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0277778 k( 28) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0277778 k( 29) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0277778 k( 30) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0277778 k( 31) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0277778 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 33) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 34) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 35) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 36) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0277778 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 38) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 223007 G-vectors FFT dimensions: ( 48, 64, 144) Smooth grid: 94081 G-vectors FFT dimensions: ( 36, 48, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 338, 82) NL pseudopotentials 0.68 Mb ( 169, 264) Each V/rho on FFT grid 0.09 Mb ( 6144) Each G-vector array 0.02 Mb ( 3104) G-vector shells 0.02 Mb ( 3034) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 338, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.66 Mb ( 264, 2, 82) Arrays for rho mixing 0.75 Mb ( 6144, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 67.99928, renormalised to 68.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 53.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 19.1 secs total energy = -239.50071945 Ry Harris-Foulkes estimate = -242.97544720 Ry estimated scf accuracy < 4.66245294 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-03, avg # of iterations = 4.0 total cpu time spent up to now is 34.1 secs total energy = -240.40729820 Ry Harris-Foulkes estimate = -243.46045753 Ry estimated scf accuracy < 6.21469323 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-03, avg # of iterations = 2.7 total cpu time spent up to now is 46.7 secs total energy = -241.66328027 Ry Harris-Foulkes estimate = -241.69193429 Ry estimated scf accuracy < 0.06225825 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-05, avg # of iterations = 6.6 total cpu time spent up to now is 65.2 secs total energy = -241.67662596 Ry Harris-Foulkes estimate = -241.69714552 Ry estimated scf accuracy < 0.03871733 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 5.8 total cpu time spent up to now is 79.9 secs total energy = -241.68587764 Ry Harris-Foulkes estimate = -241.69063494 Ry estimated scf accuracy < 0.01118006 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 5.7 total cpu time spent up to now is 93.5 secs total energy = -241.68803743 Ry Harris-Foulkes estimate = -241.68824061 Ry estimated scf accuracy < 0.00042839 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 5.7 total cpu time spent up to now is 108.7 secs total energy = -241.68814489 Ry Harris-Foulkes estimate = -241.68819503 Ry estimated scf accuracy < 0.00011803 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 3.0 total cpu time spent up to now is 120.3 secs total energy = -241.68816954 Ry Harris-Foulkes estimate = -241.68817151 Ry estimated scf accuracy < 0.00000716 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.6 total cpu time spent up to now is 131.7 secs total energy = -241.68817096 Ry Harris-Foulkes estimate = -241.68817102 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 2.9 total cpu time spent up to now is 144.2 secs total energy = -241.68817104 Ry Harris-Foulkes estimate = -241.68817108 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.6 total cpu time spent up to now is 156.0 secs total energy = -241.68817106 Ry Harris-Foulkes estimate = -241.68817107 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 2.6 total cpu time spent up to now is 167.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11729 PWs) bands (ev): -14.1071 -14.1071 -14.0296 -14.0296 -12.6002 -12.6002 -12.4858 -12.4858 -11.0020 -11.0020 -10.7723 -10.7723 -10.0329 -10.0329 -9.8207 -9.8207 -8.0731 -8.0731 -8.0227 -8.0227 -7.8882 -7.8882 -7.8409 -7.8409 -5.2425 -5.2425 -5.1768 -5.1768 -4.5156 -4.5156 -4.3909 -4.3909 -3.1020 -3.1020 -2.9650 -2.9650 -2.8197 -2.8197 -2.5068 -2.5068 -2.0135 -2.0135 -1.7291 -1.7291 -1.4747 -1.4747 -1.3381 -1.3381 -0.8082 -0.8082 -0.5969 -0.5969 -0.0433 -0.0433 0.2462 0.2462 0.4595 0.4595 0.8202 0.8202 0.8594 0.8594 1.0236 1.0236 1.5692 1.5692 1.6512 1.6512 4.6694 4.6694 4.9126 4.9126 5.3333 5.3333 5.4098 5.4098 5.8067 5.8067 6.0264 6.0264 6.8066 6.8066 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 0.0000 0.0000 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 0.1135 ( 11706 PWs) bands (ev): -14.1056 -14.1056 -14.0315 -14.0315 -12.5826 -12.5826 -12.5052 -12.5052 -10.9510 -10.9510 -10.8369 -10.8369 -9.9718 -9.9718 -9.8661 -9.8661 -8.0780 -8.0780 -8.0294 -8.0294 -7.8822 -7.8822 -7.8342 -7.8342 -5.2330 -5.2330 -5.1923 -5.1923 -4.4914 -4.4914 -4.4109 -4.4109 -3.0737 -3.0737 -3.0000 -3.0000 -2.7740 -2.7740 -2.5755 -2.5755 -1.9656 -1.9656 -1.7642 -1.7642 -1.4277 -1.4277 -1.3393 -1.3393 -0.8005 -0.8005 -0.6732 -0.6732 0.0194 0.0194 0.2163 0.2163 0.5084 0.5084 0.6967 0.6967 0.9435 0.9435 1.0157 1.0157 1.5959 1.5959 1.6381 1.6381 4.6903 4.6903 4.8698 4.8698 5.2873 5.2873 5.3871 5.3871 5.8957 5.8957 6.0293 6.0293 6.8456 6.8457 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 0.0000 0.0000 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 0.1899 0.0015 ( 11739 PWs) bands (ev): -14.0897 -14.0897 -13.9998 -13.9998 -12.6130 -12.6130 -12.5469 -12.5469 -10.9698 -10.9698 -10.7976 -10.7976 -9.9833 -9.9833 -9.8440 -9.8440 -8.1596 -8.1596 -8.0401 -8.0401 -7.8749 -7.8749 -7.8367 -7.8367 -5.2127 -5.2127 -5.1475 -5.1475 -4.5210 -4.5210 -4.4490 -4.4490 -3.1484 -3.1484 -3.0596 -3.0596 -2.6754 -2.6754 -2.5592 -2.5592 -1.8862 -1.8862 -1.6431 -1.6431 -1.5815 -1.5815 -1.4810 -1.4810 -0.5839 -0.5839 -0.4311 -0.4311 0.0353 0.0353 0.2763 0.2763 0.5275 0.5275 0.7857 0.7857 0.9357 0.9357 1.0604 1.0604 1.5373 1.5373 1.6347 1.6347 4.5485 4.5485 4.7220 4.7220 5.2068 5.2068 5.5572 5.5572 5.7009 5.7009 5.8353 5.8353 6.6681 6.6681 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 0.0000 0.0000 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 0.1899 0.1149 ( 11731 PWs) bands (ev): -14.0889 -14.0889 -14.0008 -14.0008 -12.5878 -12.5878 -12.5732 -12.5732 -10.9145 -10.9145 -10.8607 -10.8607 -9.9516 -9.9516 -9.8654 -9.8654 -8.1674 -8.1674 -8.0336 -8.0336 -7.8927 -7.8927 -7.8182 -7.8182 -5.2100 -5.2100 -5.1543 -5.1543 -4.5137 -4.5137 -4.4527 -4.4527 -3.1324 -3.1324 -3.0693 -3.0693 -2.6496 -2.6496 -2.5870 -2.5870 -1.9235 -1.9235 -1.6988 -1.6988 -1.5249 -1.5249 -1.4309 -1.4309 -0.6217 -0.6217 -0.3858 -0.3858 0.0533 0.0533 0.1760 0.1760 0.6121 0.6121 0.7223 0.7223 0.9600 0.9600 1.0659 1.0659 1.5331 1.5331 1.6494 1.6494 4.6011 4.6011 4.6573 4.6573 5.2949 5.2949 5.4179 5.4179 5.7216 5.7216 5.8780 5.8780 6.6346 6.6346 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 0.0000 0.0000 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 0.1899-0.1120 ( 11737 PWs) bands (ev): -14.0891 -14.0891 -14.0005 -14.0005 -12.6069 -12.6069 -12.5532 -12.5532 -10.9485 -10.9485 -10.8259 -10.8259 -9.9369 -9.9369 -9.8825 -9.8825 -8.1605 -8.1605 -8.0384 -8.0384 -7.9106 -7.9106 -7.8015 -7.8015 -5.2259 -5.2259 -5.1320 -5.1320 -4.5484 -4.5484 -4.4256 -4.4256 -3.1458 -3.1458 -3.0436 -3.0436 -2.6688 -2.6688 -2.5978 -2.5978 -1.8311 -1.8311 -1.7338 -1.7338 -1.5411 -1.5411 -1.4686 -1.4686 -0.5885 -0.5885 -0.4150 -0.4150 0.0141 0.0141 0.2843 0.2843 0.5001 0.5001 0.8220 0.8220 0.9221 0.9221 1.0730 1.0730 1.5172 1.5172 1.6434 1.6434 4.5791 4.5791 4.6996 4.6996 5.2279 5.2279 5.5388 5.5388 5.6835 5.6835 5.8472 5.8472 6.6691 6.6691 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 0.0000 0.0000 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 = 0.0000-0.3798-0.0029 ( 11772 PWs) bands (ev): -14.0720 -14.0720 -13.9673 -13.9673 -12.6410 -12.6410 -12.5953 -12.5953 -10.8914 -10.8914 -10.8649 -10.8649 -9.9306 -9.9306 -9.8789 -9.8789 -8.2004 -8.2004 -8.0624 -8.0624 -7.8661 -7.8661 -7.8656 -7.8656 -5.1772 -5.1772 -5.1224 -5.1224 -4.5162 -4.5162 -4.5138 -4.5138 -3.1764 -3.1764 -3.0908 -3.0908 -2.6411 -2.6411 -2.5659 -2.5659 -1.8379 -1.8379 -1.7754 -1.7754 -1.4805 -1.4805 -1.4577 -1.4577 -0.4107 -0.4107 -0.3745 -0.3745 0.1521 0.1521 0.3458 0.3458 0.7036 0.7036 0.7524 0.7524 0.9758 0.9758 1.0649 1.0649 1.5123 1.5123 1.5690 1.5690 4.4044 4.4044 4.5535 4.5535 5.2155 5.2155 5.3305 5.3305 5.7304 5.7304 5.7809 5.7809 6.5098 6.7489 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 0.0000 0.0000 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 = 0.0000-0.3798 0.1106 ( 11772 PWs) bands (ev): -14.0720 -14.0720 -13.9672 -13.9672 -12.6450 -12.6450 -12.5912 -12.5912 -10.9025 -10.9025 -10.8532 -10.8532 -9.9351 -9.9351 -9.8757 -9.8757 -8.1941 -8.1941 -8.0436 -8.0436 -7.9459 -7.9459 -7.8099 -7.8099 -5.1963 -5.1963 -5.0995 -5.0995 -4.5805 -4.5805 -4.4545 -4.4545 -3.1697 -3.1697 -3.0687 -3.0687 -2.6797 -2.6797 -2.5762 -2.5762 -1.7881 -1.7881 -1.7067 -1.7067 -1.5821 -1.5821 -1.4744 -1.4744 -0.4557 -0.4557 -0.2411 -0.2411 0.0398 0.0398 0.4191 0.4191 0.5797 0.5797 0.8632 0.8632 0.9449 0.9449 1.0918 1.0918 1.4669 1.4669 1.6073 1.6073 4.3843 4.3843 4.5576 4.5576 5.2019 5.2019 5.3915 5.3915 5.6678 5.6678 5.8121 5.8121 6.5091 6.5091 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 0.0000 0.0000 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 0.0212 0.0089 ( 11762 PWs) bands (ev): -14.0762 -14.0762 -13.9988 -13.9988 -12.5882 -12.5882 -12.4964 -12.4964 -10.9570 -10.9570 -10.8170 -10.8170 -9.9740 -9.9740 -9.8577 -9.8577 -8.0922 -8.0922 -8.0572 -8.0572 -7.8737 -7.8737 -7.8567 -7.8567 -5.2432 -5.2432 -5.1769 -5.1769 -4.4819 -4.4819 -4.3827 -4.3827 -3.0903 -3.0903 -2.9983 -2.9983 -2.7725 -2.7725 -2.5881 -2.5881 -2.0119 -2.0119 -1.8325 -1.8325 -1.6205 -1.6205 -1.4845 -1.4845 -0.8319 -0.8319 -0.5719 -0.5719 -0.0370 -0.0370 0.1327 0.1327 0.4304 0.4304 0.6128 0.6128 0.7829 0.7829 0.9328 0.9328 1.5428 1.5428 1.6663 1.6663 4.7314 4.7314 4.9731 4.9731 5.2877 5.2877 5.3763 5.3763 5.7662 5.7662 6.0398 6.0398 6.9783 6.9783 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 0.0000 0.0000 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 0.0212 0.1224 ( 11742 PWs) bands (ev): -14.0755 -14.0755 -13.9996 -13.9996 -12.5883 -12.5883 -12.4955 -12.4955 -10.9880 -10.9880 -10.7748 -10.7748 -10.0237 -10.0237 -9.8188 -9.8188 -8.0932 -8.0932 -8.0591 -8.0591 -7.8732 -7.8732 -7.8555 -7.8555 -5.2510 -5.2510 -5.1644 -5.1644 -4.4839 -4.4839 -4.3867 -4.3867 -3.0774 -3.0774 -2.9995 -2.9995 -2.8147 -2.8147 -2.5395 -2.5395 -2.0555 -2.0555 -1.7783 -1.7783 -1.6564 -1.6564 -1.4729 -1.4729 -0.8203 -0.8203 -0.6037 -0.6037 -0.0257 -0.0257 0.1526 0.1526 0.4256 0.4256 0.6288 0.6288 0.7616 0.7616 0.9111 0.9111 1.5655 1.5655 1.6665 1.6665 4.7516 4.7516 4.9283 4.9283 5.2455 5.2455 5.4335 5.4335 5.7618 5.7618 6.0577 6.0577 7.0254 7.0254 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 0.0000 0.0000 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 0.0212-0.1046 ( 11768 PWs) bands (ev): -14.0748 -14.0748 -14.0004 -14.0004 -12.5716 -12.5716 -12.5140 -12.5140 -10.9256 -10.9256 -10.8512 -10.8512 -9.9571 -9.9571 -9.8697 -9.8697 -8.0965 -8.0965 -8.0619 -8.0619 -7.8744 -7.8744 -7.8472 -7.8472 -5.2458 -5.2458 -5.1757 -5.1757 -4.4570 -4.4570 -4.4090 -4.4090 -3.0485 -3.0485 -3.0269 -3.0269 -2.7684 -2.7684 -2.6120 -2.6120 -2.0316 -2.0316 -1.8320 -1.8320 -1.5866 -1.5866 -1.4663 -1.4663 -0.8198 -0.8198 -0.6341 -0.6341 -0.0102 -0.0102 0.1434 0.1434 0.4290 0.4290 0.5892 0.5892 0.7858 0.7858 0.9438 0.9438 1.5220 1.5220 1.6899 1.6899 4.7395 4.7395 4.9497 4.9497 5.2541 5.2541 5.3583 5.3583 5.8872 5.8872 5.9946 5.9946 7.0198 7.0198 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 0.0000 0.0000 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 0.2110 0.0103 ( 11775 PWs) bands (ev): -14.0565 -14.0565 -13.9737 -13.9737 -12.6006 -12.6006 -12.5391 -12.5391 -10.9447 -10.9447 -10.8379 -10.8379 -9.9411 -9.9411 -9.8896 -9.8896 -8.1707 -8.1707 -8.0657 -8.0657 -7.8910 -7.8910 -7.7954 -7.7954 -5.2413 -5.2413 -5.1709 -5.1709 -4.5156 -4.5156 -4.3709 -4.3709 -3.1956 -3.1956 -3.0277 -3.0277 -2.6882 -2.6882 -2.5822 -2.5822 -1.9268 -1.9268 -1.8031 -1.8031 -1.6543 -1.6543 -1.5232 -1.5232 -0.6591 -0.6591 -0.4072 -0.4072 -0.0668 -0.0668 0.2124 0.2124 0.4475 0.4475 0.6682 0.6682 0.8247 0.8247 0.9970 0.9970 1.4472 1.4472 1.6739 1.6739 4.6155 4.6155 4.7601 4.7601 5.1530 5.1530 5.5727 5.5727 5.6486 5.6486 5.8748 5.8748 6.8948 6.8948 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 0.0000 0.0000 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 0.2110 0.1238 ( 11779 PWs) bands (ev): -14.0561 -14.0561 -13.9743 -13.9743 -12.5938 -12.5938 -12.5462 -12.5462 -10.9479 -10.9479 -10.8305 -10.8305 -9.9847 -9.9847 -9.8491 -9.8491 -8.1768 -8.1768 -8.0620 -8.0620 -7.8618 -7.8618 -7.8237 -7.8237 -5.2311 -5.2311 -5.1835 -5.1835 -4.4782 -4.4782 -4.4069 -4.4069 -3.1617 -3.1617 -3.0737 -3.0737 -2.7059 -2.7059 -2.5119 -2.5119 -2.0509 -2.0509 -1.7333 -1.7333 -1.6477 -1.6477 -1.5069 -1.5069 -0.6178 -0.6178 -0.4867 -0.4867 -0.0212 -0.0212 0.2165 0.2165 0.4379 0.4379 0.6604 0.6604 0.8019 0.8019 0.9896 0.9896 1.5094 1.5094 1.6410 1.6410 4.6395 4.6395 4.7383 4.7383 5.1662 5.1662 5.4762 5.4762 5.7497 5.7497 5.8776 5.8776 6.8592 6.8592 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 0.0000 0.0000 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 0.2110-0.1032 ( 11759 PWs) bands (ev): -14.0560 -14.0560 -13.9744 -13.9744 -12.5897 -12.5897 -12.5506 -12.5506 -10.8975 -10.8975 -10.8872 -10.8872 -9.9548 -9.9548 -9.8713 -9.8713 -8.1764 -8.1764 -8.0632 -8.0632 -7.9034 -7.9034 -7.7815 -7.7815 -5.2252 -5.2252 -5.1907 -5.1907 -4.4910 -4.4910 -4.3938 -4.3938 -3.1629 -3.1629 -3.0720 -3.0720 -2.6716 -2.6716 -2.5764 -2.5764 -1.9614 -1.9614 -1.7806 -1.7806 -1.6530 -1.6530 -1.5262 -1.5262 -0.6489 -0.6489 -0.3959 -0.3959 -0.0237 -0.0237 0.1235 0.1235 0.4578 0.4578 0.6686 0.6686 0.8597 0.8597 0.9787 0.9787 1.4481 1.4481 1.6714 1.6714 4.6016 4.6016 4.7681 4.7681 5.2726 5.2726 5.3627 5.3627 5.7822 5.7822 5.8773 5.8773 6.8654 6.8654 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 0.0000 0.0000 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 = 0.1667-0.3586 0.0059 ( 11791 PWs) bands (ev): -14.0481 -14.0481 -13.9409 -13.9409 -12.6226 -12.6226 -12.5781 -12.5781 -10.8918 -10.8918 -10.8706 -10.8706 -9.9357 -9.9357 -9.8783 -9.8783 -8.2059 -8.2059 -8.0754 -8.0754 -7.9229 -7.9229 -7.8269 -7.8269 -5.1932 -5.1932 -5.1237 -5.1237 -4.5507 -4.5507 -4.4330 -4.4330 -3.1805 -3.1805 -3.0773 -3.0773 -2.6439 -2.6439 -2.5630 -2.5630 -1.9428 -1.9428 -1.8329 -1.8329 -1.6345 -1.6345 -1.5070 -1.5070 -0.6378 -0.6378 -0.3292 -0.3292 0.1143 0.1143 0.3474 0.3474 0.4333 0.4333 0.7327 0.7327 0.8438 0.8438 0.9848 0.9848 1.4961 1.4961 1.5875 1.5875 4.4480 4.4480 4.6646 4.6646 5.2570 5.2570 5.4421 5.4421 5.6870 5.6870 5.8418 5.8418 6.7858 6.7858 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 0.0000 0.0000 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 = 0.1667-0.3586 0.1194 ( 11790 PWs) bands (ev): -14.0481 -14.0481 -13.9408 -13.9408 -12.6259 -12.6259 -12.5748 -12.5748 -10.9067 -10.9067 -10.8552 -10.8552 -9.9311 -9.9311 -9.8844 -9.8844 -8.2055 -8.2055 -8.0734 -8.0734 -7.9033 -7.9033 -7.8485 -7.8485 -5.1792 -5.1792 -5.1410 -5.1410 -4.5081 -4.5081 -4.4732 -4.4732 -3.1665 -3.1665 -3.0927 -3.0927 -2.6326 -2.6326 -2.5615 -2.5615 -2.0056 -2.0056 -1.7937 -1.7937 -1.5832 -1.5832 -1.5360 -1.5360 -0.5992 -0.5992 -0.4191 -0.4191 0.1652 0.1652 0.2997 0.2997 0.5183 0.5183 0.6806 0.6806 0.8417 0.8417 0.9892 0.9892 1.5042 1.5042 1.5847 1.5847 4.4549 4.4549 4.6760 4.6760 5.2600 5.2600 5.3521 5.3521 5.7666 5.7666 5.8472 5.8472 6.7908 6.7908 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 0.0000 0.0000 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 = 0.1667-0.3586-0.1075 ( 11781 PWs) bands (ev): -14.0481 -14.0481 -13.9409 -13.9409 -12.6264 -12.6264 -12.5742 -12.5742 -10.9036 -10.9036 -10.8585 -10.8585 -9.9342 -9.9342 -9.8812 -9.8812 -8.2012 -8.2012 -8.0569 -8.0569 -7.9618 -7.9618 -7.8103 -7.8103 -5.2004 -5.2004 -5.1160 -5.1160 -4.5595 -4.5595 -4.4259 -4.4259 -3.1682 -3.1682 -3.0711 -3.0711 -2.6577 -2.6577 -2.5812 -2.5812 -1.9543 -1.9543 -1.7621 -1.7621 -1.6438 -1.6438 -1.5452 -1.5452 -0.6231 -0.6231 -0.3362 -0.3362 0.1102 0.1102 0.3033 0.3033 0.4931 0.4931 0.6519 0.6519 0.8874 0.8874 1.0162 1.0162 1.4754 1.4754 1.6011 1.6011 4.4527 4.4527 4.6713 4.6713 5.2339 5.2339 5.4085 5.4085 5.7105 5.7105 5.8712 5.8712 6.7488 6.7488 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 0.0000 0.0000 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 = 0.1667-0.1687 0.0074 ( 11774 PWs) bands (ev): -14.0677 -14.0677 -13.9681 -13.9681 -12.5970 -12.5970 -12.5460 -12.5460 -10.9353 -10.9353 -10.8226 -10.8226 -9.9543 -9.9543 -9.8540 -9.8540 -8.1529 -8.1529 -8.0629 -8.0629 -7.9009 -7.9009 -7.8741 -7.8741 -5.2023 -5.2023 -5.1234 -5.1234 -4.5010 -4.5010 -4.4620 -4.4620 -3.1226 -3.1226 -3.0374 -3.0374 -2.6691 -2.6691 -2.5860 -2.5860 -1.9969 -1.9969 -1.7769 -1.7769 -1.7114 -1.7114 -1.5147 -1.5147 -0.7599 -0.7599 -0.4299 -0.4299 0.1157 0.1157 0.1818 0.1818 0.4442 0.4442 0.6403 0.6403 0.7975 0.7975 0.9002 0.9002 1.5755 1.5755 1.6520 1.6520 4.6430 4.6430 4.8187 4.8187 5.2758 5.2758 5.5073 5.5073 5.7645 5.7645 5.8800 5.8800 6.7304 6.7304 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 0.0000 0.0000 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 = 0.1667-0.1687 0.1209 ( 11758 PWs) bands (ev): -14.0676 -14.0676 -13.9683 -13.9683 -12.6063 -12.6063 -12.5356 -12.5356 -10.9715 -10.9715 -10.7790 -10.7790 -9.9850 -9.9850 -9.8318 -9.8318 -8.1497 -8.1497 -8.0642 -8.0642 -7.9126 -7.9126 -7.8645 -7.8645 -5.2118 -5.2118 -5.1073 -5.1073 -4.5174 -4.5174 -4.4546 -4.4546 -3.1151 -3.1151 -3.0381 -3.0381 -2.6934 -2.6934 -2.5802 -2.5802 -1.8736 -1.8736 -1.8428 -1.8428 -1.6783 -1.6783 -1.6109 -1.6109 -0.7505 -0.7505 -0.4268 -0.4268 0.0824 0.0824 0.2277 0.2277 0.4458 0.4458 0.6022 0.6022 0.8598 0.8598 0.8926 0.8926 1.5415 1.5415 1.6618 1.6618 4.6653 4.6653 4.8057 4.8057 5.2211 5.2211 5.6259 5.6259 5.6924 5.6924 5.8741 5.8741 6.7372 6.7372 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 0.0000 0.0000 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 = 0.1667-0.1687-0.1061 ( 11762 PWs) bands (ev): -14.0672 -14.0672 -13.9688 -13.9688 -12.5860 -12.5860 -12.5572 -12.5572 -10.9260 -10.9260 -10.8334 -10.8334 -9.9348 -9.9348 -9.8719 -9.8719 -8.1536 -8.1536 -8.0566 -8.0566 -7.9277 -7.9277 -7.8523 -7.8523 -5.2197 -5.2197 -5.1014 -5.1014 -4.5271 -4.5271 -4.4434 -4.4434 -3.1063 -3.1063 -3.0231 -3.0231 -2.7005 -2.7005 -2.6008 -2.6008 -1.9688 -1.9688 -1.8068 -1.8068 -1.6976 -1.6976 -1.4955 -1.4955 -0.7732 -0.7732 -0.4398 -0.4398 0.0891 0.0891 0.2546 0.2546 0.3878 0.3878 0.6606 0.6606 0.7880 0.7880 0.9109 0.9109 1.5602 1.5602 1.6692 1.6692 4.6832 4.6832 4.7830 4.7830 5.2684 5.2684 5.4956 5.4956 5.7235 5.7235 5.9090 5.9090 6.7456 6.7456 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 0.0000 0.0000 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 0.0423 0.0177 ( 11779 PWs) bands (ev): -14.0111 -14.0111 -13.9331 -13.9331 -12.5717 -12.5717 -12.5180 -12.5180 -10.9051 -10.9051 -10.8435 -10.8435 -9.9488 -9.9488 -9.8615 -9.8615 -8.1245 -8.1245 -8.1234 -8.1234 -7.9014 -7.9014 -7.8385 -7.8385 -5.2706 -5.2706 -5.1361 -5.1361 -4.4222 -4.4222 -4.3770 -4.3770 -3.0724 -3.0724 -2.9971 -2.9971 -2.7903 -2.7903 -2.6698 -2.6698 -2.2048 -2.2048 -1.9085 -1.9085 -1.7810 -1.7810 -1.7002 -1.7002 -1.0041 -1.0041 -0.6517 -0.6517 -0.1701 -0.1701 0.0797 0.0797 0.3105 0.3105 0.4144 0.4144 0.6240 0.6240 0.8013 0.8013 1.4963 1.4963 1.6876 1.6876 4.8646 4.8646 5.2135 5.2135 5.3068 5.3068 5.3854 5.3854 5.8111 5.8111 5.9608 5.9608 7.2667 7.2667 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 0.0000 0.0000 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 0.0423 0.1312 ( 11777 PWs) bands (ev): -14.0111 -14.0111 -13.9331 -13.9331 -12.5792 -12.5792 -12.5096 -12.5096 -10.9364 -10.9364 -10.8095 -10.8095 -9.9618 -9.9618 -9.8522 -9.8522 -8.1247 -8.1247 -8.1224 -8.1224 -7.8971 -7.8971 -7.8438 -7.8438 -5.2679 -5.2679 -5.1376 -5.1376 -4.4312 -4.4312 -4.3667 -4.3667 -3.0723 -3.0723 -3.0279 -3.0279 -2.7614 -2.7614 -2.6512 -2.6512 -2.2366 -2.2366 -1.9528 -1.9528 -1.7503 -1.7503 -1.6489 -1.6489 -1.0020 -1.0020 -0.7271 -0.7271 -0.0813 -0.0813 0.0530 0.0530 0.3358 0.3358 0.4039 0.4039 0.6360 0.6360 0.7349 0.7349 1.5393 1.5393 1.6717 1.6717 4.8902 4.8902 5.1707 5.1707 5.2604 5.2604 5.4442 5.4442 5.7431 5.7431 6.0542 6.0542 7.2639 7.2639 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 0.0000 0.0000 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 0.0423-0.0957 ( 11777 PWs) bands (ev): -14.0107 -14.0107 -13.9336 -13.9336 -12.5744 -12.5744 -12.5144 -12.5144 -10.9575 -10.9575 -10.7788 -10.7788 -10.0102 -10.0102 -9.8118 -9.8118 -8.1259 -8.1259 -8.1241 -8.1241 -7.9037 -7.9037 -7.8357 -7.8357 -5.2741 -5.2741 -5.1282 -5.1282 -4.4177 -4.4177 -4.3865 -4.3865 -3.0553 -3.0553 -3.0144 -3.0144 -2.8246 -2.8246 -2.5954 -2.5954 -2.2949 -2.2949 -1.9150 -1.9150 -1.7748 -1.7748 -1.6113 -1.6113 -0.9664 -0.9664 -0.7869 -0.7869 -0.0800 -0.0800 0.0822 0.0822 0.2885 0.2885 0.4737 0.4737 0.5582 0.5582 0.7731 0.7731 1.5365 1.5365 1.6702 1.6702 4.8694 4.8694 5.1763 5.1763 5.2450 5.2450 5.5376 5.5376 5.7275 5.7275 6.0091 6.0091 7.3037 7.3038 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 0.0000 0.0000 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 0.2322 0.0192 ( 11805 PWs) bands (ev): -13.9986 -13.9986 -13.9134 -13.9134 -12.5729 -12.5729 -12.5342 -12.5342 -10.9071 -10.9071 -10.8743 -10.8743 -9.9539 -9.9539 -9.8685 -9.8685 -8.1834 -8.1834 -8.1173 -8.1173 -7.9043 -7.9043 -7.8054 -7.8054 -5.2347 -5.2347 -5.1990 -5.1990 -4.4579 -4.4579 -4.3447 -4.3447 -3.1500 -3.1500 -3.0360 -3.0360 -2.7119 -2.7119 -2.6079 -2.6079 -2.1371 -2.1371 -1.9996 -1.9996 -1.7597 -1.7597 -1.6774 -1.6774 -0.8771 -0.8771 -0.5930 -0.5930 -0.1521 -0.1521 0.0626 0.0626 0.3010 0.3010 0.5086 0.5086 0.6778 0.6778 0.8752 0.8752 1.4803 1.4803 1.6682 1.6682 4.7840 4.7840 4.9517 4.9517 5.3051 5.3051 5.4402 5.4402 5.7863 5.7863 5.9262 5.9262 7.2651 7.2651 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 0.0000 0.0000 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 0.2322 0.1327 ( 11799 PWs) bands (ev): -13.9985 -13.9985 -13.9135 -13.9135 -12.5742 -12.5742 -12.5328 -12.5328 -10.9197 -10.9197 -10.8614 -10.8614 -9.9383 -9.9383 -9.8858 -9.8858 -8.1835 -8.1835 -8.1159 -8.1159 -7.8711 -7.8711 -7.8390 -7.8390 -5.2497 -5.2497 -5.1815 -5.1815 -4.4693 -4.4693 -4.3339 -4.3339 -3.1584 -3.1584 -3.0196 -3.0196 -2.7224 -2.7224 -2.5732 -2.5732 -2.2370 -2.2370 -2.0210 -2.0210 -1.6930 -1.6930 -1.6253 -1.6253 -0.8148 -0.8148 -0.7324 -0.7324 -0.0934 -0.0934 0.1285 0.1285 0.2410 0.2410 0.4889 0.4889 0.6479 0.6479 0.8777 0.8777 1.5278 1.5278 1.6489 1.6489 4.8328 4.8328 4.9073 4.9073 5.2514 5.2514 5.5998 5.5998 5.6358 5.6358 5.9755 5.9755 7.2807 7.2807 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 0.0000 0.0000 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 0.2322-0.0943 ( 11798 PWs) bands (ev): -13.9984 -13.9984 -13.9136 -13.9136 -12.5719 -12.5719 -12.5352 -12.5352 -10.9332 -10.9332 -10.8443 -10.8443 -9.9822 -9.9822 -9.8438 -9.8438 -8.1859 -8.1859 -8.1154 -8.1154 -7.8932 -7.8932 -7.8166 -7.8166 -5.2465 -5.2465 -5.1852 -5.1852 -4.4381 -4.4381 -4.3670 -4.3670 -3.1230 -3.1230 -3.0748 -3.0748 -2.7441 -2.7441 -2.5329 -2.5329 -2.2023 -2.2023 -1.9768 -1.9768 -1.7605 -1.7605 -1.6475 -1.6475 -0.8637 -0.8637 -0.6625 -0.6625 -0.0844 -0.0844 0.0713 0.0713 0.2653 0.2653 0.4973 0.4973 0.7045 0.7045 0.8433 0.8433 1.5289 1.5289 1.6310 1.6310 4.7880 4.7880 4.9818 4.9818 5.2554 5.2554 5.4647 5.4647 5.7791 5.7791 5.9464 5.9464 7.2819 7.2819 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 0.0000 0.0000 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 = 0.3333-0.3375 0.0148 ( 11795 PWs) bands (ev): -13.9984 -13.9984 -13.8859 -13.8859 -12.5859 -12.5859 -12.5448 -12.5448 -10.8938 -10.8938 -10.8893 -10.8893 -9.9353 -9.9353 -9.8849 -9.8849 -8.2126 -8.2126 -8.1080 -8.1080 -7.9485 -7.9485 -7.8277 -7.8277 -5.2086 -5.2086 -5.1489 -5.1489 -4.5291 -4.5291 -4.3715 -4.3715 -3.1457 -3.1457 -3.0315 -3.0315 -2.6381 -2.6381 -2.5736 -2.5736 -2.2094 -2.2094 -2.0820 -2.0820 -1.6917 -1.6917 -1.6333 -1.6333 -0.9116 -0.9116 -0.5125 -0.5125 -0.0641 -0.0641 0.0411 0.0411 0.3386 0.3386 0.5042 0.5042 0.8326 0.8326 0.9060 0.9060 1.4898 1.4898 1.6433 1.6433 4.6338 4.6338 4.9517 4.9517 5.3320 5.3320 5.5013 5.5013 5.7373 5.7373 5.9179 5.9179 6.9462 6.9462 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 0.0000 0.0000 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 = 0.3333-0.3375 0.1283 ( 11789 PWs) bands (ev): -13.9984 -13.9984 -13.8859 -13.8859 -12.5882 -12.5882 -12.5424 -12.5424 -10.9149 -10.9149 -10.8674 -10.8674 -9.9399 -9.9399 -9.8816 -9.8816 -8.2146 -8.2146 -8.1094 -8.1094 -7.9276 -7.9276 -7.8451 -7.8451 -5.2025 -5.2025 -5.1553 -5.1553 -4.5237 -4.5237 -4.3769 -4.3769 -3.1434 -3.1434 -3.0347 -3.0347 -2.6591 -2.6591 -2.5570 -2.5570 -2.2118 -2.2118 -2.0333 -2.0333 -1.7195 -1.7195 -1.6561 -1.6561 -0.9016 -0.9016 -0.5164 -0.5164 -0.1001 -0.1001 0.1523 0.1523 0.2143 0.2143 0.6450 0.6450 0.7237 0.7237 0.9149 0.9149 1.4935 1.4935 1.6548 1.6548 4.6270 4.6270 4.9358 4.9358 5.3539 5.3539 5.5112 5.5112 5.7236 5.7236 5.9297 5.9297 6.9198 6.9198 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 0.0000 0.0000 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 = 0.3333-0.3375-0.0987 ( 11787 PWs) bands (ev): -13.9984 -13.9984 -13.8858 -13.8858 -12.5888 -12.5888 -12.5418 -12.5418 -10.9130 -10.9130 -10.8697 -10.8697 -9.9318 -9.9318 -9.8898 -9.8898 -8.2140 -8.2140 -8.1021 -8.1021 -7.9423 -7.9423 -7.8380 -7.8380 -5.1875 -5.1875 -5.1735 -5.1735 -4.4996 -4.4996 -4.3988 -4.3988 -3.1087 -3.1087 -3.0749 -3.0749 -2.6280 -2.6280 -2.5672 -2.5672 -2.2591 -2.2591 -2.0342 -2.0342 -1.6981 -1.6981 -1.6278 -1.6278 -0.9036 -0.9036 -0.5186 -0.5186 -0.0885 -0.0885 0.0730 0.0730 0.3008 0.3008 0.4990 0.4990 0.8125 0.8125 0.9637 0.9637 1.4656 1.4656 1.6605 1.6605 4.6542 4.6542 4.9594 4.9594 5.3390 5.3390 5.3850 5.3850 5.8398 5.8398 5.8929 5.8929 6.9054 6.9054 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 0.0000 0.0000 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 = 0.3333-0.1476 0.0163 ( 11780 PWs) bands (ev): -14.0108 -14.0108 -13.9068 -13.9068 -12.5683 -12.5683 -12.5430 -12.5430 -10.9049 -10.9049 -10.8479 -10.8479 -9.9327 -9.9327 -9.8730 -9.8730 -8.1558 -8.1558 -8.1131 -8.1131 -7.9184 -7.9184 -7.8881 -7.8881 -5.2281 -5.2281 -5.1114 -5.1114 -4.4821 -4.4821 -4.4064 -4.4064 -3.0812 -3.0812 -2.9906 -2.9906 -2.7298 -2.7298 -2.6038 -2.6038 -2.1894 -2.1894 -2.1113 -2.1113 -1.7689 -1.7689 -1.6245 -1.6245 -0.8954 -0.8954 -0.6199 -0.6199 -0.0795 -0.0795 0.0779 0.0779 0.2561 0.2561 0.5101 0.5101 0.6112 0.6112 0.8425 0.8425 1.5479 1.5479 1.6833 1.6833 4.8993 4.8993 5.0223 5.0223 5.3309 5.3309 5.5307 5.5307 5.6905 5.6905 5.9509 5.9509 6.9626 6.9626 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 0.0000 0.0000 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 = 0.3333-0.1476 0.1298 ( 11783 PWs) bands (ev): -14.0109 -14.0109 -13.9067 -13.9067 -12.5816 -12.5816 -12.5290 -12.5290 -10.9373 -10.9373 -10.8124 -10.8124 -9.9583 -9.9583 -9.8511 -9.8511 -8.1564 -8.1564 -8.1152 -8.1152 -7.9072 -7.9072 -7.8972 -7.8972 -5.2150 -5.2150 -5.1257 -5.1257 -4.4745 -4.4745 -4.4120 -4.4120 -3.0938 -3.0938 -3.0038 -3.0038 -2.7019 -2.7019 -2.6041 -2.6041 -2.1697 -2.1697 -2.0952 -2.0952 -1.7771 -1.7771 -1.6668 -1.6668 -0.9113 -0.9113 -0.5904 -0.5904 -0.0608 -0.0608 0.1015 0.1015 0.2074 0.2074 0.4486 0.4486 0.6867 0.6867 0.8371 0.8371 1.5601 1.5601 1.6707 1.6707 4.8814 4.8814 5.0116 5.0116 5.3342 5.3342 5.5674 5.5674 5.7250 5.7250 5.8874 5.8874 7.0025 7.0025 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 0.0000 0.0000 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 = 0.3333-0.1476-0.0972 ( 11777 PWs) bands (ev): -14.0106 -14.0106 -13.9071 -13.9071 -12.5775 -12.5775 -12.5330 -12.5330 -10.9530 -10.9530 -10.7910 -10.7910 -9.9855 -9.9855 -9.8297 -9.8297 -8.1575 -8.1575 -8.1098 -8.1098 -7.9149 -7.9149 -7.8938 -7.8938 -5.2281 -5.2281 -5.1090 -5.1090 -4.4747 -4.4747 -4.4175 -4.4175 -3.0725 -3.0725 -2.9950 -2.9950 -2.7405 -2.7405 -2.6038 -2.6038 -2.1742 -2.1742 -2.1020 -2.1020 -1.8088 -1.8088 -1.5879 -1.5879 -0.9260 -0.9260 -0.6220 -0.6220 -0.0327 -0.0327 0.0863 0.0863 0.2905 0.2905 0.3902 0.3902 0.6596 0.6596 0.8319 0.8319 1.5610 1.5610 1.6862 1.6862 4.9049 4.9049 5.0029 5.0029 5.2754 5.2754 5.5840 5.5840 5.7383 5.7383 5.9084 5.9084 6.9524 6.9524 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 0.0000 0.0000 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 =-0.5000-0.0635-0.0266 ( 11782 PWs) bands (ev): -13.9769 -13.9769 -13.8978 -13.8978 -12.5731 -12.5731 -12.5236 -12.5236 -10.9407 -10.9407 -10.7799 -10.7799 -10.0063 -10.0063 -9.8071 -9.8071 -8.1576 -8.1576 -8.1366 -8.1366 -7.9236 -7.9236 -7.8236 -7.8236 -5.2864 -5.2864 -5.1058 -5.1058 -4.3984 -4.3984 -4.3777 -4.3777 -3.0528 -3.0528 -2.9655 -2.9655 -2.9084 -2.9084 -2.6294 -2.6294 -2.3206 -2.3206 -1.9346 -1.9346 -1.8681 -1.8681 -1.7683 -1.7683 -1.1103 -1.1103 -0.7252 -0.7252 -0.2706 -0.2706 0.0274 0.0274 0.2406 0.2406 0.4375 0.4375 0.5758 0.5758 0.7269 0.7269 1.4938 1.4938 1.6763 1.6763 4.9164 4.9164 5.3140 5.3140 5.3626 5.3626 5.5648 5.5648 5.7412 5.7412 5.9319 5.9319 7.3000 7.3000 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 0.0000 0.0000 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 =-0.5000-0.0635 0.0869 ( 11790 PWs) bands (ev): -13.9768 -13.9768 -13.8979 -13.8979 -12.5725 -12.5725 -12.5244 -12.5244 -10.9093 -10.9093 -10.8218 -10.8218 -9.9514 -9.9514 -9.8525 -9.8525 -8.1580 -8.1580 -8.1366 -8.1366 -7.9168 -7.9168 -7.8287 -7.8287 -5.2810 -5.2810 -5.1148 -5.1148 -4.3915 -4.3915 -4.3776 -4.3776 -3.0573 -3.0573 -3.0200 -3.0200 -2.8028 -2.8028 -2.6681 -2.6681 -2.3869 -2.3869 -1.9662 -1.9662 -1.8075 -1.8075 -1.6897 -1.6897 -1.0900 -1.0900 -0.8731 -0.8731 -0.1463 -0.1463 -0.0068 -0.0068 0.2518 0.2518 0.4160 0.4160 0.5953 0.5953 0.6888 0.6888 1.5295 1.5295 1.6528 1.6528 4.9479 4.9479 5.2972 5.2972 5.3610 5.3610 5.4269 5.4269 5.8480 5.8480 5.9821 5.9821 7.3265 7.3265 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 0.0000 0.0000 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 0.1264-0.0251 ( 11806 PWs) bands (ev): -13.9747 -13.9747 -13.8779 -13.8779 -12.5535 -12.5535 -12.5427 -12.5427 -10.9353 -10.9353 -10.8244 -10.8244 -9.9813 -9.9813 -9.8363 -9.8363 -8.1767 -8.1767 -8.1427 -8.1427 -7.9021 -7.9021 -7.8622 -7.8622 -5.2445 -5.2445 -5.1506 -5.1506 -4.4411 -4.4411 -4.3698 -4.3698 -3.0662 -3.0662 -3.0103 -3.0103 -2.7790 -2.7790 -2.5868 -2.5868 -2.2803 -2.2803 -2.1647 -2.1647 -1.8124 -1.8124 -1.7002 -1.7002 -0.9917 -0.9917 -0.7119 -0.7119 -0.2377 -0.2377 -0.0296 -0.0296 0.2456 0.2456 0.4548 0.4548 0.6141 0.6141 0.8698 0.8698 1.5342 1.5342 1.6414 1.6414 4.9723 4.9723 5.1132 5.1132 5.3163 5.3163 5.5128 5.5128 5.7874 5.7874 5.9505 5.9505 7.2243 7.2243 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 0.0000 0.0000 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 0.1264 0.0883 ( 11800 PWs) bands (ev): -13.9747 -13.9747 -13.8780 -13.8780 -12.5571 -12.5571 -12.5390 -12.5390 -10.9237 -10.9237 -10.8396 -10.8396 -9.9553 -9.9553 -9.8593 -9.8593 -8.1773 -8.1773 -8.1409 -8.1409 -7.8993 -7.8993 -7.8655 -7.8655 -5.2322 -5.2322 -5.1650 -5.1650 -4.4532 -4.4532 -4.3542 -4.3542 -3.0758 -3.0758 -2.9963 -2.9963 -2.7218 -2.7218 -2.6398 -2.6398 -2.3398 -2.3398 -2.1756 -2.1756 -1.7727 -1.7727 -1.6511 -1.6511 -0.9880 -0.9880 -0.7731 -0.7731 -0.1767 -0.1767 0.0231 0.0231 0.2008 0.2008 0.3816 0.3816 0.6203 0.6203 0.8627 0.8627 1.5697 1.5697 1.6450 1.6450 4.9791 4.9791 5.0567 5.0567 5.3510 5.3510 5.5563 5.5563 5.7708 5.7708 5.9399 5.9399 7.1687 7.1687 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 0.0000 0.0000 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 0.1264-0.1386 ( 11806 PWs) bands (ev): -13.9747 -13.9747 -13.8779 -13.8779 -12.5529 -12.5529 -12.5434 -12.5434 -10.8978 -10.8978 -10.8681 -10.8681 -9.9322 -9.9322 -9.8798 -9.8798 -8.1774 -8.1774 -8.1418 -8.1418 -7.8877 -7.8877 -7.8758 -7.8758 -5.2427 -5.2427 -5.1525 -5.1525 -4.4569 -4.4569 -4.3524 -4.3524 -3.0873 -3.0873 -2.9956 -2.9956 -2.7602 -2.7602 -2.5955 -2.5955 -2.2977 -2.2977 -2.1836 -2.1836 -1.7673 -1.7673 -1.6937 -1.6937 -1.0133 -1.0133 -0.7306 -0.7306 -0.1617 -0.1617 -0.0292 -0.0292 0.1520 0.1520 0.4655 0.4655 0.6458 0.6458 0.8493 0.8493 1.5698 1.5698 1.6225 1.6225 4.9909 4.9909 5.0659 5.0659 5.3821 5.3821 5.5840 5.5840 5.6505 5.6505 5.9593 5.9593 7.2138 7.2138 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 0.0000 0.0000 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 =-0.5000-0.4432-0.0295 ( 11762 PWs) bands (ev): -13.9725 -13.9725 -13.8571 -13.8571 -12.5676 -12.5676 -12.5288 -12.5288 -10.9042 -10.9042 -10.8933 -10.8933 -9.9312 -9.9312 -9.8908 -9.8908 -8.2145 -8.2145 -8.1273 -8.1273 -7.9427 -7.9427 -7.8413 -7.8413 -5.2044 -5.2044 -5.1772 -5.1772 -4.5000 -4.5000 -4.3640 -4.3640 -3.0544 -3.0544 -3.0467 -3.0467 -2.6123 -2.6123 -2.5850 -2.5850 -2.3797 -2.3797 -2.2214 -2.2214 -1.7000 -1.7000 -1.6815 -1.6815 -1.0273 -1.0273 -0.6552 -0.6552 -0.1864 -0.1864 -0.1452 -0.1452 0.3689 0.3689 0.4102 0.4102 0.8696 0.8696 0.8890 0.8890 1.4813 1.4813 1.6544 1.6544 4.7759 4.7759 5.1653 5.1653 5.3542 5.3542 5.3959 5.3959 5.8546 5.8546 5.9357 5.9357 6.9343 6.9343 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 0.0000 0.0000 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 =-0.5000-0.4432 0.0840 ( 11775 PWs) bands (ev): -13.9726 -13.9726 -13.8571 -13.8571 -12.5697 -12.5697 -12.5266 -12.5266 -10.9211 -10.9211 -10.8756 -10.8756 -9.9406 -9.9406 -9.8824 -9.8824 -8.2148 -8.2148 -8.1249 -8.1249 -7.9460 -7.9460 -7.8399 -7.8399 -5.2165 -5.2165 -5.1619 -5.1619 -4.5215 -4.5215 -4.3459 -4.3459 -3.0878 -3.0878 -2.9901 -2.9901 -2.6935 -2.6935 -2.5838 -2.5838 -2.3337 -2.3337 -2.1491 -2.1491 -1.7705 -1.7705 -1.6935 -1.6935 -1.0302 -1.0302 -0.6108 -0.6108 -0.2544 -0.2544 -0.0268 -0.0268 0.1756 0.1756 0.5850 0.5850 0.7605 0.7605 0.9392 0.9392 1.4687 1.4687 1.6780 1.6780 4.7468 4.7468 5.1114 5.1114 5.4022 5.4022 5.5149 5.5149 5.7335 5.7335 5.9636 5.9636 6.8986 6.8986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3247 ev ! total energy = -241.68817107 Ry Harris-Foulkes estimate = -241.68817107 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -89.79716631 Ry hartree contribution = 69.46761204 Ry xc contribution = -106.53552682 Ry ewald contribution = -114.82308997 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file H2C2I.save init_run : 4.78s CPU 5.07s WALL ( 1 calls) electrons : 158.26s CPU 160.49s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 4.48s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 138.46s CPU 140.29s WALL ( 12 calls) sum_band : 18.53s CPU 18.80s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.07s WALL ( 13 calls) newd : 1.11s CPU 1.16s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.37s WALL ( 950 calls) cegterg : 134.22s CPU 135.74s WALL ( 456 calls) Called by sum_band: sum_band:bec : 2.56s CPU 2.56s WALL ( 456 calls) addusdens : 0.70s CPU 0.73s WALL ( 12 calls) Called by *egterg: h_psi : 82.96s CPU 84.37s WALL ( 2251 calls) s_psi : 6.33s CPU 6.21s WALL ( 2251 calls) g_psi : 0.16s CPU 0.14s WALL ( 1757 calls) cdiaghg : 35.20s CPU 35.18s WALL ( 2213 calls) cegterg:over : 5.44s CPU 5.40s WALL ( 1757 calls) cegterg:upda : 3.65s CPU 3.82s WALL ( 1757 calls) cegterg:last : 1.28s CPU 1.30s WALL ( 456 calls) cdiaghg:chol : 1.52s CPU 1.56s WALL ( 2213 calls) cdiaghg:inve : 1.11s CPU 1.03s WALL ( 2213 calls) cdiaghg:para : 2.05s CPU 2.09s WALL ( 4426 calls) Called by h_psi: h_psi:vloc : 70.44s CPU 71.65s WALL ( 2251 calls) h_psi:vnl : 12.30s CPU 12.50s WALL ( 2251 calls) add_vuspsi : 6.00s CPU 6.16s WALL ( 2251 calls) General routines calbec : 8.42s CPU 8.48s WALL ( 2707 calls) fft : 0.18s CPU 0.20s WALL ( 387 calls) ffts : 0.04s CPU 0.03s WALL ( 100 calls) fftw : 79.66s CPU 80.88s WALL ( 498332 calls) interpolate : 0.10s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 51.89s CPU 52.51s WALL ( 498819 calls) PWSCF : 2m51.61s CPU 2m57.37s WALL This run was terminated on: 4:27:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=