Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:16: 1 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: 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 71 21 6 6766 1149 170 Max 72 22 7 6775 1182 178 Sum 5133 1581 443 487291 83933 12511 bravais-lattice index = 14 lattice parameter (alat) = 9.4619 a.u. unit-cell volume = 1757.2333 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.461858 celldm(2)= 1.112243 celldm(3)= 1.865588 celldm(4)= 0.023036 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 1.112243 0.000000 ) a(3) = ( 0.000000 0.042976 1.865093 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.899084 -0.020717 ) b(3) = ( 0.000000 0.000000 0.536166 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) V 13.00 50.94150 V( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0214881 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9325466 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0214881 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9325466 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1787221), wk = 0.0222222 k( 3) = ( 0.0000000 0.1798168 -0.0041434), wk = 0.0222222 k( 4) = ( 0.0000000 0.1798168 0.1745787), wk = 0.0222222 k( 5) = ( 0.0000000 0.1798168 -0.1828655), wk = 0.0222222 k( 6) = ( 0.0000000 0.3596337 -0.0082868), wk = 0.0222222 k( 7) = ( 0.0000000 0.3596337 0.1704353), wk = 0.0222222 k( 8) = ( 0.0000000 0.3596337 -0.1870089), wk = 0.0222222 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 -0.0000000 0.1787221), wk = 0.0444444 k( 11) = ( 0.1666667 0.1798168 -0.0041434), wk = 0.0444444 k( 12) = ( 0.1666667 0.1798168 0.1745787), wk = 0.0444444 k( 13) = ( 0.1666667 0.1798168 -0.1828655), wk = 0.0444444 k( 14) = ( 0.1666667 0.3596337 -0.0082868), wk = 0.0444444 k( 15) = ( 0.1666667 0.3596337 0.1704353), wk = 0.0444444 k( 16) = ( 0.1666667 0.3596337 -0.1870089), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 18) = ( 0.3333333 -0.0000000 0.1787221), wk = 0.0444444 k( 19) = ( 0.3333333 0.1798168 -0.0041434), wk = 0.0444444 k( 20) = ( 0.3333333 0.1798168 0.1745787), wk = 0.0444444 k( 21) = ( 0.3333333 0.1798168 -0.1828655), wk = 0.0444444 k( 22) = ( 0.3333333 0.3596337 -0.0082868), wk = 0.0444444 k( 23) = ( 0.3333333 0.3596337 0.1704353), wk = 0.0444444 k( 24) = ( 0.3333333 0.3596337 -0.1870089), wk = 0.0444444 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 26) = ( -0.5000000 0.0000000 0.1787221), wk = 0.0222222 k( 27) = ( -0.5000000 0.1798168 -0.0041434), wk = 0.0222222 k( 28) = ( -0.5000000 0.1798168 0.1745787), wk = 0.0222222 k( 29) = ( -0.5000000 0.1798168 -0.1828655), wk = 0.0222222 k( 30) = ( -0.5000000 0.3596337 -0.0082868), wk = 0.0222222 k( 31) = ( -0.5000000 0.3596337 0.1704353), wk = 0.0222222 k( 32) = ( -0.5000000 0.3596337 -0.1870089), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.1666667 0.2000000 -0.3333333), wk = 0.0444444 k( 14) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0444444 k( 16) = ( 0.1666667 0.4000000 -0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222 k( 18) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 19) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 20) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 22) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 23) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 24) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 25) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0111111 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 27) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 28) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 29) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 30) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 31) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 32) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0222222 Dense grid: 487291 G-vectors FFT dimensions: ( 80, 90, 144) Smooth grid: 83933 G-vectors FFT dimensions: ( 45, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 312, 192) NL pseudopotentials 0.86 Mb ( 156, 360) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 6767) G-vector shells 0.05 Mb ( 6600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.66 Mb ( 312, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.11 Mb ( 360, 2, 192) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.99636, renormalised to 160.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 12.6 secs per-process dynamical memory: 85.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 38.9 secs total energy = -1292.35615860 Ry Harris-Foulkes estimate = -1298.95341830 Ry estimated scf accuracy < 8.07395254 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 88.1 secs total energy = -1279.50328291 Ry Harris-Foulkes estimate = -1318.91953786 Ry estimated scf accuracy < 198.70297600 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 131.2 secs total energy = -1297.45575177 Ry Harris-Foulkes estimate = -1298.35160583 Ry estimated scf accuracy < 2.57310643 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 2.0 negative rho (up, down): 9.469E-05 0.000E+00 total cpu time spent up to now is 156.6 secs total energy = -1297.68445835 Ry Harris-Foulkes estimate = -1297.79209352 Ry estimated scf accuracy < 0.71123862 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 1.0 negative rho (up, down): 8.862E-04 0.000E+00 total cpu time spent up to now is 180.4 secs total energy = -1297.63316473 Ry Harris-Foulkes estimate = -1297.71351066 Ry estimated scf accuracy < 0.32199233 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 3.6 negative rho (up, down): 1.620E-03 0.000E+00 total cpu time spent up to now is 207.4 secs total energy = -1297.66762870 Ry Harris-Foulkes estimate = -1297.67275570 Ry estimated scf accuracy < 0.01234144 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-06, avg # of iterations = 4.4 negative rho (up, down): 2.171E-03 0.000E+00 total cpu time spent up to now is 252.7 secs total energy = -1297.67158732 Ry Harris-Foulkes estimate = -1297.67363198 Ry estimated scf accuracy < 0.00528195 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 2.8 negative rho (up, down): 2.428E-03 0.000E+00 total cpu time spent up to now is 279.4 secs total energy = -1297.67253310 Ry Harris-Foulkes estimate = -1297.67283881 Ry estimated scf accuracy < 0.00086732 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-07, avg # of iterations = 3.0 negative rho (up, down): 2.457E-03 0.000E+00 total cpu time spent up to now is 313.3 secs total energy = -1297.67262045 Ry Harris-Foulkes estimate = -1297.67279673 Ry estimated scf accuracy < 0.00048441 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 2.0 negative rho (up, down): 2.534E-03 0.000E+00 total cpu time spent up to now is 337.6 secs total energy = -1297.67271461 Ry Harris-Foulkes estimate = -1297.67269997 Ry estimated scf accuracy < 0.00001273 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-09, avg # of iterations = 3.3 negative rho (up, down): 2.563E-03 0.000E+00 total cpu time spent up to now is 372.5 secs total energy = -1297.67271954 Ry Harris-Foulkes estimate = -1297.67271968 Ry estimated scf accuracy < 0.00000135 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 1.6 negative rho (up, down): 2.571E-03 0.000E+00 total cpu time spent up to now is 395.1 secs total energy = -1297.67271958 Ry Harris-Foulkes estimate = -1297.67271963 Ry estimated scf accuracy < 0.00000032 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 3.8 negative rho (up, down): 2.574E-03 0.000E+00 total cpu time spent up to now is 428.0 secs total energy = -1297.67271968 Ry Harris-Foulkes estimate = -1297.67271967 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 1.3 negative rho (up, down): 2.576E-03 0.000E+00 total cpu time spent up to now is 452.4 secs total energy = -1297.67271968 Ry Harris-Foulkes estimate = -1297.67271968 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-12, avg # of iterations = 4.0 negative rho (up, down): 2.577E-03 0.000E+00 total cpu time spent up to now is 486.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10473 PWs) bands (ev): -62.3730 -62.3730 -62.3723 -62.3723 -62.3673 -62.3673 -62.3666 -62.3666 -36.8772 -36.8772 -36.8699 -36.8699 -36.8581 -36.8581 -36.8499 -36.8499 -36.0812 -36.0812 -36.0798 -36.0798 -36.0791 -36.0791 -36.0710 -36.0710 -36.0378 -36.0378 -36.0283 -36.0283 -35.9881 -35.9881 -35.9851 -35.9851 -20.4160 -20.4160 -20.1914 -20.1914 -19.8752 -19.8752 -19.7446 -19.7446 -19.7389 -19.7389 -19.6172 -19.6172 -19.5585 -19.5585 -19.5250 -19.5250 -19.3644 -19.3644 -19.3396 -19.3396 -19.3132 -19.3132 -19.2837 -19.2837 -13.8394 -13.8394 -13.8247 -13.8247 -13.7665 -13.7665 -13.7569 -13.7569 -3.2886 -3.2886 -3.2337 -3.2337 -3.2336 -3.2336 -3.1025 -3.1025 -2.9502 -2.9502 -2.8259 -2.8259 -2.7657 -2.7657 -2.7249 -2.7249 -2.6463 -2.6463 -2.3257 -2.3257 -2.2942 -2.2942 -2.0747 -2.0747 -2.0532 -2.0532 -1.9799 -1.9799 -1.9203 -1.9203 -1.8472 -1.8472 -1.5668 -1.5668 -1.5357 -1.5357 -1.4132 -1.4132 -1.4013 -1.4013 -1.0933 -1.0933 -1.0437 -1.0437 -1.0235 -1.0235 -0.8608 -0.8608 -0.8447 -0.8447 -0.8202 -0.8202 -0.6377 -0.6377 -0.5253 -0.5253 -0.4801 -0.4801 -0.4156 -0.4156 -0.3191 -0.3191 -0.2361 -0.2361 -0.2157 -0.2157 -0.1652 -0.1652 -0.1603 -0.1603 -0.1395 -0.1395 -0.1266 -0.1266 -0.0258 -0.0258 0.0672 0.0672 0.2634 0.2634 0.4101 0.4101 0.6665 0.6665 0.6796 0.6796 0.6983 0.6983 0.7930 0.7930 0.8783 0.8783 0.9726 0.9726 0.9831 0.9831 4.4671 4.4671 4.4704 4.4704 4.6979 4.6979 4.7501 4.7501 5.4794 5.4794 5.6696 5.6696 5.6714 5.6714 5.7200 5.7200 5.8095 5.8095 5.8095 5.8095 5.8556 5.8556 5.8816 5.8816 6.5320 6.5320 6.5622 6.5622 7.0625 7.0625 7.1596 7.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1787 ( 10468 PWs) bands (ev): -62.3728 -62.3728 -62.3725 -62.3725 -62.3671 -62.3671 -62.3668 -62.3668 -36.8758 -36.8758 -36.8724 -36.8724 -36.8554 -36.8554 -36.8515 -36.8515 -36.0811 -36.0811 -36.0805 -36.0805 -36.0770 -36.0770 -36.0731 -36.0731 -36.0352 -36.0352 -36.0305 -36.0305 -35.9873 -35.9873 -35.9858 -35.9858 -20.3749 -20.3749 -20.2700 -20.2700 -19.7930 -19.7930 -19.7456 -19.7456 -19.7358 -19.7358 -19.6643 -19.6643 -19.5519 -19.5519 -19.5357 -19.5357 -19.3595 -19.3595 -19.3465 -19.3465 -19.3022 -19.3022 -19.2883 -19.2883 -13.8362 -13.8362 -13.8289 -13.8289 -13.7636 -13.7636 -13.7589 -13.7589 -3.2699 -3.2699 -3.2681 -3.2681 -3.1098 -3.1098 -3.1047 -3.1047 -2.8910 -2.8910 -2.8653 -2.8653 -2.7236 -2.7236 -2.7159 -2.7159 -2.6204 -2.6204 -2.5085 -2.5085 -2.4770 -2.4770 -2.3695 -2.3695 -2.0744 -2.0744 -1.9982 -1.9982 -1.6819 -1.6819 -1.6141 -1.6141 -1.5089 -1.5089 -1.4920 -1.4920 -1.3389 -1.3389 -1.3116 -1.3116 -1.0574 -1.0574 -1.0442 -1.0442 -0.9910 -0.9910 -0.9467 -0.9467 -0.9138 -0.9138 -0.8467 -0.8467 -0.6483 -0.6483 -0.5556 -0.5556 -0.5281 -0.5281 -0.5154 -0.5154 -0.3316 -0.3316 -0.2968 -0.2968 -0.1995 -0.1995 -0.1776 -0.1776 -0.1646 -0.1646 -0.1063 -0.1063 -0.0638 -0.0638 -0.0489 -0.0489 0.1461 0.1461 0.2251 0.2251 0.4910 0.4910 0.6166 0.6166 0.6852 0.6852 0.7081 0.7081 0.7961 0.7961 0.8388 0.8388 0.9792 0.9792 0.9874 0.9874 4.4563 4.4563 4.4572 4.4572 4.7228 4.7228 4.7474 4.7474 5.5232 5.5232 5.6162 5.6162 5.6829 5.6829 5.7051 5.7051 5.8155 5.8155 5.8311 5.8311 5.8475 5.8475 5.8697 5.8697 6.5369 6.5369 6.5519 6.5519 7.0937 7.0937 7.1431 7.1431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1798-0.0041 ( 10496 PWs) bands (ev): -62.3730 -62.3730 -62.3723 -62.3723 -62.3673 -62.3673 -62.3666 -62.3666 -36.8771 -36.8771 -36.8699 -36.8699 -36.8581 -36.8581 -36.8501 -36.8501 -36.0812 -36.0812 -36.0799 -36.0799 -36.0791 -36.0791 -36.0711 -36.0711 -36.0377 -36.0377 -36.0282 -36.0282 -35.9882 -35.9882 -35.9851 -35.9851 -20.4056 -20.4056 -20.1872 -20.1872 -19.8711 -19.8711 -19.7400 -19.7400 -19.7277 -19.7277 -19.6174 -19.6174 -19.5568 -19.5568 -19.5266 -19.5266 -19.3929 -19.3929 -19.3577 -19.3577 -19.2997 -19.2997 -19.2881 -19.2881 -13.8367 -13.8367 -13.8273 -13.8273 -13.7645 -13.7645 -13.7607 -13.7607 -3.2925 -3.2925 -3.2355 -3.2355 -3.1915 -3.1915 -3.1170 -3.1170 -2.9373 -2.9373 -2.8462 -2.8462 -2.7190 -2.7190 -2.7157 -2.7157 -2.5947 -2.5947 -2.3669 -2.3669 -2.2685 -2.2685 -2.1505 -2.1505 -1.9770 -1.9770 -1.9624 -1.9624 -1.8657 -1.8657 -1.8245 -1.8245 -1.7127 -1.7127 -1.5786 -1.5786 -1.3297 -1.3297 -1.3068 -1.3068 -1.1393 -1.1393 -1.0827 -1.0827 -0.9551 -0.9551 -0.9339 -0.9339 -0.8929 -0.8929 -0.8207 -0.8207 -0.6627 -0.6627 -0.5279 -0.5279 -0.5107 -0.5107 -0.4527 -0.4527 -0.3376 -0.3376 -0.3186 -0.3186 -0.2540 -0.2540 -0.2010 -0.2010 -0.1763 -0.1763 -0.1030 -0.1030 -0.0659 -0.0659 -0.0428 -0.0428 0.1706 0.1706 0.2441 0.2441 0.4448 0.4448 0.6159 0.6159 0.6780 0.6780 0.7536 0.7536 0.8378 0.8378 0.8641 0.8641 0.9678 0.9678 0.9743 0.9743 4.4510 4.4510 4.4760 4.4760 4.7190 4.7190 4.7245 4.7245 5.4648 5.4648 5.6133 5.6133 5.6801 5.6801 5.7196 5.7196 5.7837 5.7837 5.8258 5.8258 5.8465 5.8465 5.8889 5.8889 6.5524 6.5524 6.5748 6.5748 7.0940 7.0940 7.1483 7.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1798 0.1746 ( 10491 PWs) bands (ev): -62.3728 -62.3728 -62.3725 -62.3725 -62.3671 -62.3671 -62.3668 -62.3668 -36.8757 -36.8757 -36.8725 -36.8725 -36.8554 -36.8554 -36.8517 -36.8517 -36.0812 -36.0812 -36.0804 -36.0804 -36.0770 -36.0770 -36.0732 -36.0732 -36.0351 -36.0351 -36.0304 -36.0304 -35.9874 -35.9874 -35.9858 -35.9858 -20.3636 -20.3636 -20.2657 -20.2657 -19.7922 -19.7922 -19.7405 -19.7405 -19.7215 -19.7215 -19.6660 -19.6660 -19.5490 -19.5490 -19.5382 -19.5382 -19.3869 -19.3869 -19.3626 -19.3626 -19.2961 -19.2961 -19.2884 -19.2884 -13.8378 -13.8378 -13.8258 -13.8258 -13.7672 -13.7672 -13.7583 -13.7583 -3.2751 -3.2751 -3.2571 -3.2571 -3.1233 -3.1233 -3.0511 -3.0511 -2.8809 -2.8809 -2.8608 -2.8608 -2.7343 -2.7343 -2.6809 -2.6809 -2.6183 -2.6183 -2.5675 -2.5675 -2.4127 -2.4127 -2.3868 -2.3868 -2.0082 -2.0082 -1.9895 -1.9895 -1.6915 -1.6915 -1.5605 -1.5605 -1.5185 -1.5185 -1.4598 -1.4598 -1.4176 -1.4176 -1.3097 -1.3097 -1.1200 -1.1200 -1.0495 -1.0495 -1.0440 -1.0440 -0.9550 -0.9550 -0.8204 -0.8204 -0.7951 -0.7951 -0.6984 -0.6984 -0.6418 -0.6418 -0.6336 -0.6336 -0.5306 -0.5306 -0.3428 -0.3428 -0.3238 -0.3238 -0.2506 -0.2506 -0.1718 -0.1718 -0.1365 -0.1365 -0.1278 -0.1278 -0.0208 -0.0208 0.0356 0.0356 0.1032 0.1032 0.2632 0.2632 0.5031 0.5031 0.5691 0.5691 0.7184 0.7184 0.7352 0.7352 0.8099 0.8099 0.8588 0.8588 0.9553 0.9553 0.9934 0.9934 4.4261 4.4261 4.4852 4.4852 4.6936 4.6936 4.7619 4.7619 5.4981 5.4981 5.6315 5.6315 5.6624 5.6624 5.6664 5.6664 5.7988 5.7988 5.8110 5.8110 5.8656 5.8656 5.8848 5.8848 6.5550 6.5550 6.5816 6.5816 7.1018 7.1018 7.1340 7.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1798-0.1829 ( 10512 PWs) bands (ev): -62.3728 -62.3728 -62.3725 -62.3725 -62.3671 -62.3671 -62.3668 -62.3668 -36.8758 -36.8758 -36.8723 -36.8723 -36.8555 -36.8555 -36.8516 -36.8516 -36.0811 -36.0811 -36.0806 -36.0806 -36.0770 -36.0770 -36.0732 -36.0732 -36.0352 -36.0352 -36.0304 -36.0304 -35.9873 -35.9873 -35.9859 -35.9859 -20.3670 -20.3670 -20.2604 -20.2604 -19.7943 -19.7943 -19.7418 -19.7418 -19.7283 -19.7283 -19.6609 -19.6609 -19.5512 -19.5512 -19.5323 -19.5323 -19.3779 -19.3779 -19.3680 -19.3680 -19.3040 -19.3040 -19.2847 -19.2847 -13.8333 -13.8333 -13.8308 -13.8308 -13.7651 -13.7651 -13.7599 -13.7599 -3.2708 -3.2708 -3.2432 -3.2432 -3.1266 -3.1266 -3.0783 -3.0783 -2.9359 -2.9359 -2.8816 -2.8816 -2.7307 -2.7307 -2.6946 -2.6946 -2.5570 -2.5570 -2.5176 -2.5176 -2.3829 -2.3829 -2.2852 -2.2852 -2.0562 -2.0562 -1.9952 -1.9952 -1.7368 -1.7368 -1.7277 -1.7277 -1.6387 -1.6387 -1.3939 -1.3939 -1.3122 -1.3122 -1.2593 -1.2593 -1.1408 -1.1408 -1.1029 -1.1029 -1.0218 -1.0218 -0.8616 -0.8616 -0.8072 -0.8072 -0.7926 -0.7926 -0.7382 -0.7382 -0.6008 -0.6008 -0.5639 -0.5639 -0.5068 -0.5068 -0.4098 -0.4098 -0.3401 -0.3401 -0.2687 -0.2687 -0.1865 -0.1865 -0.1557 -0.1557 -0.1215 -0.1215 -0.0737 -0.0737 0.0230 0.0230 0.1750 0.1750 0.2385 0.2385 0.5037 0.5037 0.6087 0.6087 0.6856 0.6856 0.7488 0.7488 0.7950 0.7950 0.8778 0.8778 0.9466 0.9466 0.9915 0.9915 4.4401 4.4401 4.4745 4.4745 4.6928 4.6928 4.7632 4.7632 5.5254 5.5254 5.5948 5.5948 5.6175 5.6175 5.7282 5.7282 5.7896 5.7896 5.8378 5.8378 5.8500 5.8500 5.8742 5.8742 6.5572 6.5572 6.5625 6.5625 7.1207 7.1207 7.1429 7.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3596-0.0083 ( 10513 PWs) bands (ev): -62.3729 -62.3729 -62.3723 -62.3723 -62.3673 -62.3673 -62.3666 -62.3666 -36.8769 -36.8769 -36.8700 -36.8700 -36.8582 -36.8582 -36.8503 -36.8503 -36.0813 -36.0813 -36.0801 -36.0801 -36.0790 -36.0790 -36.0712 -36.0712 -36.0376 -36.0376 -36.0281 -36.0281 -35.9884 -35.9884 -35.9851 -35.9851 -20.3882 -20.3882 -20.1802 -20.1802 -19.8655 -19.8655 -19.7323 -19.7323 -19.7054 -19.7054 -19.6176 -19.6176 -19.5537 -19.5537 -19.5303 -19.5303 -19.4262 -19.4262 -19.3893 -19.3893 -19.2968 -19.2968 -19.2900 -19.2900 -13.8318 -13.8318 -13.8307 -13.8307 -13.7677 -13.7677 -13.7615 -13.7615 -3.2974 -3.2974 -3.2378 -3.2378 -3.1306 -3.1306 -3.1282 -3.1282 -2.9402 -2.9402 -2.8678 -2.8678 -2.7210 -2.7210 -2.6152 -2.6152 -2.5521 -2.5521 -2.4051 -2.4051 -2.2430 -2.2430 -2.1424 -2.1424 -1.9394 -1.9394 -1.8427 -1.8427 -1.8057 -1.8057 -1.7494 -1.7494 -1.7416 -1.7416 -1.5792 -1.5792 -1.3992 -1.3992 -1.3556 -1.3556 -1.3131 -1.3131 -1.1871 -1.1871 -1.0266 -1.0266 -0.9930 -0.9930 -0.8831 -0.8831 -0.6981 -0.6981 -0.6455 -0.6455 -0.5440 -0.5440 -0.5353 -0.5353 -0.5159 -0.5159 -0.4531 -0.4531 -0.3496 -0.3496 -0.2716 -0.2716 -0.2470 -0.2470 -0.1836 -0.1836 -0.0954 -0.0954 -0.0785 -0.0785 0.0878 0.0878 0.2219 0.2219 0.2941 0.2941 0.4824 0.4824 0.5622 0.5622 0.6879 0.6879 0.8078 0.8078 0.8342 0.8342 0.8901 0.8901 0.9425 0.9425 0.9602 0.9602 4.4261 4.4261 4.5036 4.5036 4.6674 4.6674 4.7524 4.7524 5.4326 5.4326 5.5535 5.5535 5.6729 5.6729 5.7316 5.7316 5.7624 5.7624 5.8100 5.8100 5.8519 5.8519 5.8882 5.8882 6.5818 6.5818 6.5988 6.5988 7.1238 7.1238 7.1481 7.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3596 0.1704 ( 10500 PWs) bands (ev): -62.3728 -62.3728 -62.3725 -62.3725 -62.3671 -62.3671 -62.3668 -62.3668 -36.8756 -36.8756 -36.8724 -36.8724 -36.8555 -36.8555 -36.8518 -36.8518 -36.0812 -36.0812 -36.0805 -36.0805 -36.0770 -36.0770 -36.0733 -36.0733 -36.0350 -36.0350 -36.0303 -36.0303 -35.9875 -35.9875 -35.9858 -35.9858 -20.3483 -20.3483 -20.2532 -20.2532 -19.7932 -19.7932 -19.7334 -19.7334 -19.7026 -19.7026 -19.6636 -19.6636 -19.5458 -19.5458 -19.5364 -19.5364 -19.4157 -19.4157 -19.3959 -19.3959 -19.2985 -19.2985 -19.2887 -19.2887 -13.8337 -13.8337 -13.8289 -13.8289 -13.7653 -13.7653 -13.7638 -13.7638 -3.2759 -3.2759 -3.2264 -3.2264 -3.1139 -3.1139 -3.0550 -3.0550 -2.9111 -2.9111 -2.9078 -2.9078 -2.7380 -2.7380 -2.6381 -2.6381 -2.5739 -2.5739 -2.5511 -2.5511 -2.3072 -2.3072 -2.2348 -2.2348 -1.9521 -1.9521 -1.9398 -1.9398 -1.7105 -1.7105 -1.6058 -1.6058 -1.5751 -1.5751 -1.5260 -1.5260 -1.3971 -1.3971 -1.3367 -1.3367 -1.2324 -1.2324 -1.1623 -1.1623 -1.0418 -1.0418 -1.0356 -1.0356 -0.8321 -0.8321 -0.7499 -0.7499 -0.7043 -0.7043 -0.6456 -0.6456 -0.6246 -0.6246 -0.5643 -0.5643 -0.3913 -0.3913 -0.3228 -0.3228 -0.2875 -0.2875 -0.2542 -0.2542 -0.1435 -0.1435 -0.0638 -0.0638 -0.0369 -0.0369 0.0172 0.0172 0.2598 0.2598 0.2731 0.2731 0.5003 0.5003 0.5411 0.5411 0.7401 0.7401 0.7810 0.7810 0.8250 0.8250 0.8934 0.8934 0.9348 0.9348 0.9588 0.9588 4.4210 4.4210 4.4875 4.4875 4.6765 4.6765 4.7609 4.7609 5.4715 5.4715 5.5969 5.5969 5.6055 5.6055 5.6595 5.6595 5.8003 5.8003 5.8266 5.8266 5.8594 5.8594 5.8844 5.8844 6.5854 6.5854 6.6054 6.6054 7.1242 7.1242 7.1355 7.1355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3596-0.1870 ( 10529 PWs) bands (ev): -62.3728 -62.3728 -62.3725 -62.3725 -62.3671 -62.3671 -62.3668 -62.3668 -36.8757 -36.8757 -36.8723 -36.8723 -36.8556 -36.8556 -36.8518 -36.8518 -36.0812 -36.0812 -36.0807 -36.0807 -36.0770 -36.0770 -36.0733 -36.0733 -36.0350 -36.0350 -36.0303 -36.0303 -35.9874 -35.9874 -35.9859 -35.9859 -20.3505 -20.3505 -20.2499 -20.2499 -19.7942 -19.7942 -19.7347 -19.7347 -19.7078 -19.7078 -19.6597 -19.6597 -19.5474 -19.5474 -19.5320 -19.5320 -19.4133 -19.4133 -19.3973 -19.3973 -19.2961 -19.2961 -19.2928 -19.2928 -13.8334 -13.8334 -13.8290 -13.8290 -13.7685 -13.7685 -13.7609 -13.7609 -3.2729 -3.2729 -3.2225 -3.2225 -3.0988 -3.0988 -3.0796 -3.0796 -2.9482 -2.9482 -2.9126 -2.9126 -2.7381 -2.7381 -2.6525 -2.6525 -2.5524 -2.5524 -2.5088 -2.5088 -2.2158 -2.2158 -2.2023 -2.2023 -1.9923 -1.9923 -1.9818 -1.9818 -1.7549 -1.7549 -1.7006 -1.7006 -1.6181 -1.6181 -1.5074 -1.5074 -1.3666 -1.3666 -1.3076 -1.3076 -1.1791 -1.1791 -1.1676 -1.1676 -1.1005 -1.1005 -0.9137 -0.9137 -0.8540 -0.8540 -0.7624 -0.7624 -0.6965 -0.6965 -0.6801 -0.6801 -0.5891 -0.5891 -0.5327 -0.5327 -0.4280 -0.4280 -0.3418 -0.3418 -0.3045 -0.3045 -0.2331 -0.2331 -0.1283 -0.1283 -0.0903 -0.0903 -0.0849 -0.0849 0.0902 0.0902 0.1980 0.1980 0.2998 0.2998 0.5154 0.5154 0.5520 0.5520 0.7152 0.7152 0.7893 0.7893 0.8585 0.8585 0.8650 0.8650 0.9256 0.9256 0.9655 0.9655 4.4477 4.4477 4.4535 4.4535 4.7210 4.7210 4.7260 4.7260 5.4896 5.4896 5.5734 5.5734 5.5845 5.5845 5.6914 5.6914 5.8018 5.8018 5.8342 5.8342 5.8565 5.8565 5.8710 5.8710 6.5880 6.5880 6.5913 6.5913 7.1329 7.1329 7.1467 7.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 10477 PWs) bands (ev): -62.3729 -62.3729 -62.3724 -62.3724 -62.3672 -62.3672 -62.3667 -62.3667 -36.8767 -36.8767 -36.8704 -36.8704 -36.8576 -36.8576 -36.8505 -36.8505 -36.0817 -36.0817 -36.0803 -36.0803 -36.0778 -36.0778 -36.0713 -36.0713 -36.0373 -36.0373 -36.0291 -36.0291 -35.9879 -35.9879 -35.9853 -35.9853 -20.3978 -20.3978 -20.2026 -20.2026 -19.8558 -19.8558 -19.7447 -19.7447 -19.7379 -19.7379 -19.6149 -19.6149 -19.5802 -19.5802 -19.5361 -19.5361 -19.3599 -19.3599 -19.3359 -19.3359 -19.3144 -19.3144 -19.2875 -19.2875 -13.8400 -13.8400 -13.8266 -13.8266 -13.7661 -13.7661 -13.7580 -13.7580 -3.2956 -3.2956 -3.2361 -3.2361 -3.1983 -3.1983 -3.1082 -3.1082 -2.9412 -2.9412 -2.8356 -2.8356 -2.7349 -2.7349 -2.6441 -2.6441 -2.6148 -2.6148 -2.3996 -2.3996 -2.3676 -2.3676 -2.0546 -2.0546 -2.0303 -2.0303 -1.9911 -1.9911 -1.9523 -1.9523 -1.8313 -1.8313 -1.5952 -1.5952 -1.4709 -1.4709 -1.4431 -1.4431 -1.3901 -1.3901 -1.0867 -1.0867 -1.0662 -1.0662 -0.9806 -0.9806 -0.9101 -0.9101 -0.8952 -0.8952 -0.7760 -0.7760 -0.6431 -0.6431 -0.5338 -0.5338 -0.4882 -0.4882 -0.4292 -0.4292 -0.3068 -0.3068 -0.2882 -0.2882 -0.2196 -0.2196 -0.1956 -0.1956 -0.1479 -0.1479 -0.1342 -0.1342 -0.0994 -0.0994 0.0012 0.0012 0.1467 0.1467 0.2401 0.2401 0.4109 0.4109 0.6415 0.6415 0.6607 0.6607 0.6739 0.6739 0.8060 0.8060 0.8959 0.8959 0.9632 0.9632 0.9702 0.9702 4.4594 4.4594 4.4659 4.4659 4.7005 4.7005 4.7489 4.7489 5.4885 5.4885 5.6391 5.6391 5.6875 5.6875 5.7060 5.7060 5.7869 5.7869 5.8180 5.8180 5.8654 5.8654 5.8973 5.8973 6.5405 6.5405 6.5546 6.5546 7.0969 7.0969 7.1526 7.1526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1787 ( 10499 PWs) bands (ev): -62.3728 -62.3728 -62.3725 -62.3725 -62.3671 -62.3671 -62.3668 -62.3668 -36.8755 -36.8755 -36.8725 -36.8725 -36.8554 -36.8554 -36.8519 -36.8519 -36.0818 -36.0818 -36.0797 -36.0797 -36.0771 -36.0771 -36.0730 -36.0730 -36.0353 -36.0353 -36.0306 -36.0306 -35.9883 -35.9883 -35.9849 -35.9849 -20.3606 -20.3606 -20.2680 -20.2680 -19.7902 -19.7902 -19.7477 -19.7477 -19.7310 -19.7310 -19.6632 -19.6632 -19.5663 -19.5663 -19.5468 -19.5468 -19.3549 -19.3549 -19.3424 -19.3424 -19.3048 -19.3048 -19.2919 -19.2919 -13.8370 -13.8370 -13.8303 -13.8303 -13.7637 -13.7637 -13.7597 -13.7597 -3.2758 -3.2758 -3.2599 -3.2599 -3.1604 -3.1604 -3.0775 -3.0775 -2.8912 -2.8912 -2.8312 -2.8312 -2.7666 -2.7666 -2.6770 -2.6770 -2.5824 -2.5824 -2.4888 -2.4888 -2.4006 -2.4006 -2.3274 -2.3274 -2.1238 -2.1238 -1.9785 -1.9785 -1.6999 -1.6999 -1.6182 -1.6182 -1.5585 -1.5585 -1.5003 -1.5003 -1.4722 -1.4722 -1.2599 -1.2599 -1.1281 -1.1281 -1.0367 -1.0367 -0.9834 -0.9834 -0.9335 -0.9335 -0.8860 -0.8860 -0.8380 -0.8380 -0.6910 -0.6910 -0.5998 -0.5998 -0.5124 -0.5124 -0.4927 -0.4927 -0.3308 -0.3308 -0.2883 -0.2883 -0.2021 -0.2021 -0.1801 -0.1801 -0.1234 -0.1234 -0.1140 -0.1140 -0.0322 -0.0322 0.0042 0.0042 0.1493 0.1493 0.2077 0.2077 0.4613 0.4613 0.5849 0.5849 0.6699 0.6699 0.6858 0.6858 0.8264 0.8264 0.8772 0.8772 0.9588 0.9588 0.9706 0.9706 4.4520 4.4520 4.4579 4.4579 4.7196 4.7196 4.7434 4.7434 5.5259 5.5259 5.6041 5.6041 5.6833 5.6833 5.6961 5.6961 5.7986 5.7986 5.8206 5.8206 5.8695 5.8695 5.8882 5.8882 6.5478 6.5478 6.5569 6.5569 7.1016 7.1016 7.1332 7.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1798-0.0041 ( 10497 PWs) bands (ev): -62.3729 -62.3729 -62.3724 -62.3724 -62.3672 -62.3672 -62.3667 -62.3667 -36.8766 -36.8766 -36.8705 -36.8705 -36.8576 -36.8576 -36.8506 -36.8506 -36.0818 -36.0818 -36.0802 -36.0802 -36.0779 -36.0779 -36.0714 -36.0714 -36.0372 -36.0372 -36.0290 -36.0290 -35.9880 -35.9880 -35.9853 -35.9853 -20.3878 -20.3878 -20.1980 -20.1980 -19.8524 -19.8524 -19.7402 -19.7402 -19.7267 -19.7267 -19.6151 -19.6151 -19.5785 -19.5785 -19.5373 -19.5373 -19.3849 -19.3849 -19.3527 -19.3527 -19.3045 -19.3045 -19.2925 -19.2925 -13.8373 -13.8373 -13.8278 -13.8278 -13.7658 -13.7658 -13.7614 -13.7614 -3.3024 -3.3024 -3.2137 -3.2137 -3.1929 -3.1929 -3.1127 -3.1127 -2.9168 -2.9168 -2.8523 -2.8523 -2.7188 -2.7188 -2.6255 -2.6255 -2.5853 -2.5853 -2.4186 -2.4186 -2.3472 -2.3472 -2.1363 -2.1363 -1.9994 -1.9994 -1.9426 -1.9426 -1.8796 -1.8796 -1.8033 -1.8033 -1.7067 -1.7067 -1.5377 -1.5377 -1.3277 -1.3277 -1.3023 -1.3023 -1.1564 -1.1564 -1.0698 -1.0698 -0.9546 -0.9546 -0.9126 -0.9126 -0.8790 -0.8790 -0.8444 -0.8444 -0.6698 -0.6698 -0.5754 -0.5754 -0.5221 -0.5221 -0.4784 -0.4784 -0.3803 -0.3803 -0.3269 -0.3269 -0.2060 -0.2060 -0.1945 -0.1945 -0.1654 -0.1654 -0.1169 -0.1169 -0.0790 -0.0790 0.0118 0.0118 0.1683 0.1683 0.2475 0.2475 0.4461 0.4461 0.6121 0.6121 0.6668 0.6668 0.7112 0.7112 0.8470 0.8470 0.8841 0.8841 0.9368 0.9368 0.9775 0.9775 4.4503 4.4503 4.4712 4.4712 4.7152 4.7152 4.7307 4.7307 5.4645 5.4645 5.6034 5.6034 5.6619 5.6619 5.7094 5.7094 5.8081 5.8081 5.8199 5.8199 5.8400 5.8400 5.9027 5.9027 6.5604 6.5604 6.5802 6.5802 7.1126 7.1126 7.1450 7.1450 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 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0.0000 0.0000 0.0000 k = 0.1667 0.1798 0.1746 ( 10494 PWs) bands (ev): -62.3728 -62.3728 -62.3725 -62.3725 -62.3671 -62.3671 -62.3668 -62.3668 -36.8754 -36.8754 -36.8725 -36.8725 -36.8554 -36.8554 -36.8521 -36.8521 -36.0818 -36.0818 -36.0797 -36.0797 -36.0772 -36.0772 -36.0730 -36.0730 -36.0352 -36.0352 -36.0305 -36.0305 -35.9883 -35.9883 -35.9849 -35.9849 -20.3499 -20.3499 -20.2634 -20.2634 -19.7893 -19.7893 -19.7426 -19.7426 -19.7174 -19.7174 -19.6645 -19.6645 -19.5640 -19.5640 -19.5484 -19.5484 -19.3792 -19.3792 -19.3575 -19.3575 -19.3006 -19.3006 -19.2936 -19.2936 -13.8381 -13.8381 -13.8267 -13.8267 -13.7679 -13.7679 -13.7596 -13.7596 -3.2779 -3.2779 -3.2440 -3.2440 -3.1534 -3.1534 -3.0622 -3.0622 -2.8819 -2.8819 -2.8193 -2.8193 -2.7903 -2.7903 -2.6525 -2.6525 -2.6081 -2.6081 -2.4966 -2.4966 -2.3715 -2.3715 -2.3285 -2.3285 -2.0591 -2.0591 -1.9668 -1.9668 -1.7203 -1.7203 -1.6017 -1.6017 -1.5204 -1.5204 -1.5020 -1.5020 -1.4341 -1.4341 -1.2964 -1.2964 -1.1091 -1.1091 -1.0575 -1.0575 -1.0197 -1.0197 -0.9501 -0.9501 -0.8707 -0.8707 -0.8226 -0.8226 -0.7280 -0.7280 -0.6513 -0.6513 -0.5799 -0.5799 -0.5316 -0.5316 -0.3583 -0.3583 -0.2871 -0.2871 -0.2573 -0.2573 -0.1586 -0.1586 -0.1221 -0.1221 -0.1054 -0.1054 -0.0439 -0.0439 0.0103 0.0103 0.1418 0.1418 0.2576 0.2576 0.4812 0.4812 0.5544 0.5544 0.6966 0.6966 0.7140 0.7140 0.8434 0.8434 0.8767 0.8767 0.9355 0.9355 0.9843 0.9843 4.4314 4.4314 4.4801 4.4801 4.6968 4.6968 4.7562 4.7562 5.4884 5.4884 5.6043 5.6043 5.6595 5.6595 5.6833 5.6833 5.7831 5.7831 5.8284 5.8284 5.8615 5.8615 5.9000 5.9000 6.5687 6.5687 6.5761 6.5761 7.1173 7.1173 7.1357 7.1357 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 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0.1798-0.1829 ( 10493 PWs) bands (ev): -62.3728 -62.3728 -62.3725 -62.3725 -62.3671 -62.3671 -62.3668 -62.3668 -36.8755 -36.8755 -36.8724 -36.8724 -36.8555 -36.8555 -36.8520 -36.8520 -36.0819 -36.0819 -36.0797 -36.0797 -36.0772 -36.0772 -36.0730 -36.0730 -36.0353 -36.0353 -36.0305 -36.0305 -35.9883 -35.9883 -35.9849 -35.9849 -20.3529 -20.3529 -20.2588 -20.2588 -19.7904 -19.7904 -19.7437 -19.7437 -19.7247 -19.7247 -19.6592 -19.6592 -19.5653 -19.5653 -19.5439 -19.5439 -19.3721 -19.3721 -19.3621 -19.3621 -19.3072 -19.3072 -19.2902 -19.2902 -13.8346 -13.8346 -13.8307 -13.8307 -13.7663 -13.7663 -13.7607 -13.7607 -3.2745 -3.2745 -3.2404 -3.2404 -3.1706 -3.1706 -3.0612 -3.0612 -2.9213 -2.9213 -2.8539 -2.8539 -2.7877 -2.7877 -2.6652 -2.6652 -2.5217 -2.5217 -2.4657 -2.4657 -2.3309 -2.3309 -2.2387 -2.2387 -2.0772 -2.0772 -2.0001 -2.0001 -1.7760 -1.7760 -1.7439 -1.7439 -1.6449 -1.6449 -1.4396 -1.4396 -1.3179 -1.3179 -1.2361 -1.2361 -1.1822 -1.1822 -1.0834 -1.0834 -1.0451 -1.0451 -0.9014 -0.9014 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(ev): -62.3729 -62.3729 -62.3724 -62.3724 -62.3672 -62.3672 -62.3667 -62.3667 -36.8765 -36.8765 -36.8705 -36.8705 -36.8577 -36.8577 -36.8508 -36.8508 -36.0820 -36.0820 -36.0802 -36.0802 -36.0779 -36.0779 -36.0715 -36.0715 -36.0371 -36.0371 -36.0288 -36.0288 -35.9881 -35.9881 -35.9853 -35.9853 -20.3710 -20.3710 -20.1904 -20.1904 -19.8479 -19.8479 -19.7329 -19.7329 -19.7048 -19.7048 -19.6154 -19.6154 -19.5757 -19.5757 -19.5399 -19.5399 -19.4150 -19.4150 -19.3817 -19.3817 -19.3051 -19.3051 -19.2957 -19.2957 -13.8322 -13.8322 -13.8297 -13.8297 -13.7697 -13.7697 -13.7634 -13.7634 -3.3109 -3.3109 -3.2055 -3.2055 -3.1729 -3.1729 -3.1051 -3.1051 -2.9030 -2.9030 -2.8737 -2.8737 -2.6900 -2.6900 -2.6128 -2.6128 -2.5538 -2.5538 -2.4566 -2.4566 -2.2740 -2.2740 -2.1246 -2.1246 -1.9233 -1.9233 -1.8613 -1.8613 -1.8229 -1.8229 -1.7532 -1.7532 -1.7206 -1.7206 -1.5152 -1.5152 -1.4308 -1.4308 -1.3311 -1.3311 -1.2752 -1.2752 -1.1562 -1.1562 -0.9927 -0.9927 -0.9472 -0.9472 -0.8752 -0.8752 -0.7494 -0.7494 -0.6935 -0.6935 -0.6303 -0.6303 -0.5877 -0.5877 -0.4936 -0.4936 -0.4330 -0.4330 -0.3772 -0.3772 -0.2633 -0.2633 -0.2153 -0.2153 -0.1352 -0.1352 -0.0937 -0.0937 -0.0697 -0.0697 0.0420 0.0420 0.2112 0.2112 0.2588 0.2588 0.4896 0.4896 0.5799 0.5799 0.6905 0.6905 0.7591 0.7591 0.8651 0.8651 0.8733 0.8733 0.9161 0.9161 0.9719 0.9719 4.4314 4.4314 4.4973 4.4973 4.6793 4.6793 4.7497 4.7497 5.4200 5.4200 5.5524 5.5524 5.6375 5.6375 5.7500 5.7500 5.7707 5.7707 5.7981 5.7981 5.8517 5.8517 5.9053 5.9053 6.5896 6.5896 6.6187 6.6187 7.1262 7.1262 7.1426 7.1426 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 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-0.6008 -0.6008 -0.5612 -0.5612 -0.3912 -0.3912 -0.3404 -0.3404 -0.2393 -0.2393 -0.2062 -0.2062 -0.1644 -0.1644 -0.0725 -0.0725 -0.0547 -0.0547 -0.0109 -0.0109 0.2228 0.2228 0.2832 0.2832 0.4954 0.4954 0.5381 0.5381 0.7292 0.7292 0.7561 0.7561 0.8533 0.8533 0.8952 0.8952 0.9062 0.9062 0.9682 0.9682 4.4292 4.4292 4.4867 4.4867 4.6837 4.6837 4.7567 4.7567 5.4507 5.4507 5.5526 5.5526 5.6308 5.6308 5.6738 5.6738 5.8033 5.8033 5.8245 5.8245 5.8509 5.8509 5.8986 5.8986 6.5935 6.5935 6.6091 6.6091 7.1330 7.1330 7.1492 7.1492 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 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-0.5294 -0.4001 -0.4001 -0.3755 -0.3755 -0.2422 -0.2422 -0.2044 -0.2044 -0.1449 -0.1449 -0.1082 -0.1082 -0.0725 -0.0725 0.0358 0.0358 0.2103 0.2103 0.2594 0.2594 0.4975 0.4975 0.5601 0.5601 0.7159 0.7159 0.7641 0.7641 0.8599 0.8599 0.8903 0.8903 0.9188 0.9188 0.9513 0.9513 4.4478 4.4478 4.4629 4.4629 4.7207 4.7207 4.7267 4.7267 5.4695 5.4695 5.5338 5.5338 5.6081 5.6081 5.7021 5.7021 5.7877 5.7877 5.8365 5.8365 5.8651 5.8651 5.8822 5.8822 6.5932 6.5932 6.6070 6.6070 7.1371 7.1371 7.1459 7.1459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 10485 PWs) bands (ev): -62.3728 -62.3728 -62.3725 -62.3725 -62.3671 -62.3671 -62.3668 -62.3668 -36.8754 -36.8754 -36.8718 -36.8718 -36.8562 -36.8562 -36.8521 -36.8521 -36.0821 -36.0821 -36.0810 -36.0810 -36.0757 -36.0757 -36.0722 -36.0722 -36.0358 -36.0358 -36.0311 -36.0311 -35.9873 -35.9873 -35.9858 -35.9858 -20.3498 -20.3498 -20.2364 -20.2364 -19.8045 -19.8045 -19.7460 -19.7460 -19.7334 -19.7334 -19.6373 -19.6373 -19.6062 -19.6062 -19.5622 -19.5622 -19.3480 -19.3480 -19.3257 -19.3257 -19.3203 -19.3203 -19.2978 -19.2978 -13.8400 -13.8400 -13.8314 -13.8314 -13.7650 -13.7650 -13.7605 -13.7605 -3.3031 -3.3031 -3.2583 -3.2583 -3.1231 -3.1231 -3.0821 -3.0821 -2.8949 -2.8949 -2.8720 -2.8720 -2.7238 -2.7238 -2.6772 -2.6772 -2.5380 -2.5380 -2.4657 -2.4657 -2.2872 -2.2872 -2.0632 -2.0632 -2.0231 -2.0231 -2.0147 -2.0147 -1.9923 -1.9923 -1.7416 -1.7416 -1.5344 -1.5344 -1.5144 -1.5144 -1.4098 -1.4098 -1.3263 -1.3263 -1.1716 -1.1716 -1.1334 -1.1334 -1.0809 -1.0809 -0.8959 -0.8959 -0.8809 -0.8809 -0.8716 -0.8716 -0.7038 -0.7038 -0.6092 -0.6092 -0.4764 -0.4764 -0.4549 -0.4549 -0.3312 -0.3312 -0.2736 -0.2736 -0.2637 -0.2637 -0.1819 -0.1819 -0.1095 -0.1095 -0.0796 -0.0796 0.0119 0.0119 0.0490 0.0490 0.2055 0.2055 0.2138 0.2138 0.4386 0.4386 0.5897 0.5897 0.6243 0.6243 0.6264 0.6264 0.8392 0.8392 0.8957 0.8957 0.9396 0.9396 0.9662 0.9662 4.4458 4.4458 4.4539 4.4539 4.7089 4.7089 4.7407 4.7407 5.5210 5.5210 5.6015 5.6015 5.6804 5.6804 5.7165 5.7165 5.7453 5.7453 5.7803 5.7803 5.9033 5.9033 5.9212 5.9212 6.5576 6.5576 6.5682 6.5682 7.1378 7.1378 7.1422 7.1422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1787 ( 10484 PWs) bands (ev): -62.3727 -62.3727 -62.3726 -62.3726 -62.3670 -62.3670 -62.3669 -62.3669 -36.8748 -36.8748 -36.8727 -36.8727 -36.8551 -36.8551 -36.8529 -36.8529 -36.0822 -36.0822 -36.0796 -36.0796 -36.0769 -36.0769 -36.0727 -36.0727 -36.0356 -36.0356 -36.0307 -36.0307 -35.9893 -35.9893 -35.9840 -35.9840 -20.3255 -20.3255 -20.2698 -20.2698 -19.7808 -19.7808 -19.7547 -19.7547 -19.7154 -19.7154 -19.6656 -19.6656 -19.5938 -19.5938 -19.5727 -19.5727 -19.3428 -19.3428 -19.3314 -19.3314 -19.3132 -19.3132 -19.3019 -19.3019 -13.8379 -13.8379 -13.8336 -13.8336 -13.7638 -13.7638 -13.7616 -13.7616 -3.2780 -3.2780 -3.2364 -3.2364 -3.2164 -3.2164 -3.1041 -3.1041 -2.9094 -2.9094 -2.8548 -2.8548 -2.7359 -2.7359 -2.6112 -2.6112 -2.4856 -2.4856 -2.3755 -2.3755 -2.2841 -2.2841 -2.1952 -2.1952 -2.1801 -2.1801 -2.0122 -2.0122 -1.7154 -1.7154 -1.6607 -1.6607 -1.5968 -1.5968 -1.5308 -1.5308 -1.4904 -1.4904 -1.3631 -1.3631 -1.1903 -1.1903 -1.1094 -1.1094 -1.0420 -1.0420 -0.9868 -0.9868 -0.9145 -0.9145 -0.8355 -0.8355 -0.7437 -0.7437 -0.6683 -0.6683 -0.4655 -0.4655 -0.4071 -0.4071 -0.3272 -0.3272 -0.2553 -0.2553 -0.2249 -0.2249 -0.1748 -0.1748 -0.1117 -0.1117 -0.0724 -0.0724 0.0302 0.0302 0.0467 0.0467 0.1845 0.1845 0.2134 0.2134 0.4715 0.4715 0.5486 0.5486 0.6123 0.6123 0.6458 0.6458 0.8656 0.8656 0.9092 0.9092 0.9325 0.9325 0.9436 0.9436 4.4475 4.4475 4.4544 4.4544 4.7138 4.7138 4.7311 4.7311 5.5416 5.5416 5.5829 5.5829 5.6834 5.6834 5.6990 5.6990 5.7617 5.7617 5.7796 5.7796 5.9065 5.9065 5.9164 5.9164 6.5651 6.5651 6.5714 6.5714 7.1264 7.1264 7.1312 7.1312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1798-0.0041 ( 10469 PWs) bands (ev): -62.3728 -62.3728 -62.3725 -62.3725 -62.3671 -62.3671 -62.3668 -62.3668 -36.8754 -36.8754 -36.8718 -36.8718 -36.8562 -36.8562 -36.8522 -36.8522 -36.0822 -36.0822 -36.0810 -36.0810 -36.0758 -36.0758 -36.0722 -36.0722 -36.0358 -36.0358 -36.0310 -36.0310 -35.9873 -35.9873 -35.9858 -35.9858 -20.3409 -20.3409 -20.2307 -20.2307 -19.8033 -19.8033 -19.7423 -19.7423 -19.7219 -19.7219 -19.6337 -19.6337 -19.6065 -19.6065 -19.5629 -19.5629 -19.3655 -19.3655 -19.3395 -19.3395 -19.3188 -19.3188 -19.3043 -19.3043 -13.8372 -13.8372 -13.8303 -13.8303 -13.7674 -13.7674 -13.7637 -13.7637 -3.3075 -3.3075 -3.2451 -3.2451 -3.1312 -3.1312 -3.0797 -3.0797 -2.8887 -2.8887 -2.8532 -2.8532 -2.7382 -2.7382 -2.6491 -2.6491 -2.5892 -2.5892 -2.4847 -2.4847 -2.2426 -2.2426 -2.0767 -2.0767 -1.9985 -1.9985 -1.9664 -1.9664 -1.8876 -1.8876 -1.7095 -1.7095 -1.6752 -1.6752 -1.4770 -1.4770 -1.3643 -1.3643 -1.2521 -1.2521 -1.1924 -1.1924 -1.1430 -1.1430 -1.0210 -1.0210 -0.9360 -0.9360 -0.8974 -0.8974 -0.8470 -0.8470 -0.7321 -0.7321 -0.7009 -0.7009 -0.5466 -0.5466 -0.5007 -0.5007 -0.3803 -0.3803 -0.3328 -0.3328 -0.2406 -0.2406 -0.1651 -0.1651 -0.1194 -0.1194 -0.0949 -0.0949 -0.0230 -0.0230 0.0851 0.0851 0.2024 0.2024 0.2401 0.2401 0.4640 0.4640 0.5836 0.5836 0.6347 0.6347 0.6532 0.6532 0.8485 0.8485 0.8699 0.8699 0.9443 0.9443 0.9770 0.9770 4.4481 4.4481 4.4596 4.4596 4.7169 4.7169 4.7327 4.7327 5.4835 5.4835 5.5733 5.5733 5.6457 5.6457 5.7152 5.7152 5.7623 5.7623 5.7822 5.7822 5.8941 5.8941 5.9262 5.9262 6.5836 6.5836 6.5922 6.5922 7.1360 7.1360 7.1448 7.1448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1798 0.1746 ( 10488 PWs) bands (ev): -62.3727 -62.3727 -62.3726 -62.3726 -62.3670 -62.3670 -62.3669 -62.3669 -36.8747 -36.8747 -36.8727 -36.8727 -36.8551 -36.8551 -36.8530 -36.8530 -36.0822 -36.0822 -36.0796 -36.0796 -36.0769 -36.0769 -36.0728 -36.0728 -36.0355 -36.0355 -36.0306 -36.0306 -35.9894 -35.9894 -35.9840 -35.9840 -20.3162 -20.3162 -20.2642 -20.2642 -19.7796 -19.7796 -19.7505 -19.7505 -19.7038 -19.7038 -19.6642 -19.6642 -19.5922 -19.5922 -19.5737 -19.5737 -19.3601 -19.3601 -19.3441 -19.3441 -19.3144 -19.3144 -19.3073 -19.3073 -13.8375 -13.8375 -13.8299 -13.8299 -13.7683 -13.7683 -13.7630 -13.7630 -3.2844 -3.2844 -3.2298 -3.2298 -3.2005 -3.2005 -3.0940 -3.0940 -2.9138 -2.9138 -2.8645 -2.8645 -2.7288 -2.7288 -2.6072 -2.6072 -2.5444 -2.5444 -2.3911 -2.3911 -2.2352 -2.2352 -2.1783 -2.1783 -2.1264 -2.1264 -1.9692 -1.9692 -1.7467 -1.7467 -1.6270 -1.6270 -1.6001 -1.6001 -1.4950 -1.4950 -1.4298 -1.4298 -1.3427 -1.3427 -1.2056 -1.2056 -1.0672 -1.0672 -1.0362 -1.0362 -0.9849 -0.9849 -0.9359 -0.9359 -0.9050 -0.9050 -0.7568 -0.7568 -0.6899 -0.6899 -0.5368 -0.5368 -0.4718 -0.4718 -0.3425 -0.3425 -0.2955 -0.2955 -0.2171 -0.2171 -0.2141 -0.2141 -0.1279 -0.1279 -0.0775 -0.0775 0.0068 0.0068 0.0558 0.0558 0.1799 0.1799 0.2540 0.2540 0.4782 0.4782 0.5623 0.5623 0.6366 0.6366 0.6656 0.6656 0.8693 0.8693 0.8803 0.8803 0.9209 0.9209 0.9789 0.9789 4.4434 4.4434 4.4684 4.4684 4.7041 4.7041 4.7391 4.7391 5.4933 5.4933 5.5619 5.5619 5.6717 5.6717 5.6963 5.6963 5.7457 5.7457 5.7917 5.7917 5.8978 5.8978 5.9265 5.9265 6.5807 6.5807 6.5983 6.5983 7.1220 7.1220 7.1484 7.1484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1798-0.1829 ( 10489 PWs) bands (ev): -62.3727 -62.3727 -62.3726 -62.3726 -62.3670 -62.3670 -62.3669 -62.3669 -36.8748 -36.8748 -36.8727 -36.8727 -36.8552 -36.8552 -36.8530 -36.8530 -36.0823 -36.0823 -36.0796 -36.0796 -36.0770 -36.0770 -36.0727 -36.0727 -36.0356 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0.5733 0.5733 0.6334 0.6334 0.6696 0.6696 0.8640 0.8640 0.8846 0.8846 0.9358 0.9358 0.9586 0.9586 4.4446 4.4446 4.4682 4.4682 4.7039 4.7039 4.7409 4.7409 5.5150 5.5150 5.5430 5.5430 5.6448 5.6448 5.7156 5.7156 5.7494 5.7494 5.7969 5.7969 5.9051 5.9051 5.9136 5.9136 6.5781 6.5781 6.6016 6.6016 7.1205 7.1205 7.1465 7.1465 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 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0.6792 0.8201 0.8201 0.8426 0.8426 0.9428 0.9428 1.0040 1.0040 4.4435 4.4435 4.4807 4.4807 4.7053 4.7053 4.7415 4.7415 5.4275 5.4275 5.5303 5.5303 5.6099 5.6099 5.7396 5.7396 5.7493 5.7493 5.7735 5.7735 5.8868 5.8868 5.9293 5.9293 6.6067 6.6067 6.6412 6.6412 7.1372 7.1372 7.1432 7.1432 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 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0.9372 0.9372 0.9952 0.9952 4.4482 4.4482 4.4815 4.4815 4.7000 4.7000 4.7421 4.7421 5.4442 5.4442 5.5079 5.5079 5.6428 5.6428 5.6917 5.6917 5.7604 5.7604 5.7814 5.7814 5.8931 5.8931 5.9252 5.9252 6.6160 6.6160 6.6247 6.6247 7.1338 7.1338 7.1535 7.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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4.4564 4.4721 4.4721 4.7200 4.7200 4.7247 4.7247 5.4557 5.4557 5.4978 5.4978 5.6301 5.6301 5.7035 5.7035 5.7552 5.7552 5.7878 5.7878 5.9009 5.9009 5.9156 5.9156 6.6068 6.6068 6.6342 6.6342 7.1299 7.1299 7.1540 7.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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6.5964 7.1472 7.1472 7.1476 7.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-13.7727 -13.7725 -13.7725 -3.2785 -3.2785 -3.2783 -3.2783 -3.0898 -3.0898 -3.0888 -3.0888 -2.8742 -2.8742 -2.8733 -2.8733 -2.7656 -2.7656 -2.7652 -2.7652 -2.5506 -2.5506 -2.5492 -2.5492 -1.9486 -1.9486 -1.9464 -1.9464 -1.8673 -1.8673 -1.8670 -1.8670 -1.7673 -1.7673 -1.7654 -1.7654 -1.5040 -1.5040 -1.5018 -1.5018 -1.4105 -1.4105 -1.4023 -1.4023 -1.2183 -1.2183 -1.2096 -1.2096 -0.9817 -0.9817 -0.9728 -0.9728 -0.9079 -0.9079 -0.9043 -0.9043 -0.8581 -0.8581 -0.8514 -0.8514 -0.6522 -0.6522 -0.6483 -0.6483 -0.3738 -0.3738 -0.3738 -0.3738 -0.1916 -0.1916 -0.1897 -0.1897 -0.1219 -0.1219 -0.1213 -0.1213 0.0458 0.0458 0.0467 0.0467 0.2552 0.2552 0.2563 0.2563 0.5684 0.5684 0.5684 0.5684 0.6511 0.6511 0.6523 0.6523 0.7894 0.7894 0.7917 0.7917 1.0005 1.0005 1.0012 1.0012 4.4598 4.4598 4.4607 4.4607 4.7273 4.7273 4.7281 4.7281 5.4697 5.4697 5.4716 5.4716 5.6681 5.6681 5.6698 5.6698 5.7472 5.7472 5.7473 5.7473 5.9251 5.9251 5.9251 5.9251 6.6289 6.6289 6.6298 6.6298 7.1484 7.1484 7.1494 7.1494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3596 0.1704 ( 10492 PWs) bands (ev): -62.3726 -62.3726 -62.3726 -62.3726 -62.3669 -62.3669 -62.3669 -62.3669 -36.8742 -36.8742 -36.8730 -36.8730 -36.8547 -36.8547 -36.8540 -36.8540 -36.0823 -36.0823 -36.0800 -36.0800 -36.0766 -36.0766 -36.0728 -36.0728 -36.0356 -36.0356 -36.0305 -36.0305 -35.9899 -35.9899 -35.9837 -35.9837 -20.2705 -20.2705 -20.2692 -20.2692 -19.7605 -19.7605 -19.7604 -19.7604 -19.6696 -19.6696 -19.6680 -19.6680 -19.5960 -19.5960 -19.5945 -19.5945 -19.3553 -19.3553 -19.3526 -19.3526 -19.3396 -19.3396 -19.3384 -19.3384 -13.8299 -13.8299 -13.8294 -13.8294 -13.7728 -13.7728 -13.7725 -13.7725 -3.2717 -3.2717 -3.2697 -3.2697 -3.1640 -3.1640 -3.1631 -3.1631 -2.9346 -2.9346 -2.9327 -2.9327 -2.6445 -2.6445 -2.6429 -2.6429 -2.4494 -2.4494 -2.4491 -2.4491 -2.0037 -2.0037 -2.0023 -2.0023 -1.8689 -1.8689 -1.8681 -1.8681 -1.6984 -1.6984 -1.6969 -1.6969 -1.5446 -1.5446 -1.5424 -1.5424 -1.4793 -1.4793 -1.4703 -1.4703 -1.2831 -1.2831 -1.2805 -1.2805 -1.0309 -1.0309 -1.0258 -1.0258 -0.9392 -0.9392 -0.9343 -0.9343 -0.7873 -0.7873 -0.7729 -0.7729 -0.5689 -0.5689 -0.5664 -0.5664 -0.3530 -0.3530 -0.3455 -0.3455 -0.2045 -0.2045 -0.1985 -0.1985 -0.1387 -0.1387 -0.1377 -0.1377 0.0455 0.0455 0.0532 0.0532 0.2375 0.2375 0.2380 0.2380 0.5685 0.5685 0.5745 0.5745 0.6457 0.6457 0.6462 0.6462 0.8118 0.8118 0.8155 0.8155 0.9906 0.9906 0.9938 0.9938 4.4675 4.4675 4.4686 4.4686 4.7184 4.7184 4.7228 4.7228 5.4667 5.4667 5.4742 5.4742 5.6721 5.6721 5.6774 5.6774 5.7408 5.7408 5.7456 5.7456 5.9218 5.9218 5.9295 5.9295 6.6322 6.6322 6.6349 6.6349 7.1335 7.1335 7.1339 7.1339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3596-0.1870 ( 10474 PWs) bands (ev): -62.3726 -62.3726 -62.3726 -62.3726 -62.3669 -62.3669 -62.3669 -62.3669 -36.8742 -36.8742 -36.8730 -36.8730 -36.8547 -36.8547 -36.8540 -36.8540 -36.0824 -36.0824 -36.0799 -36.0799 -36.0767 -36.0767 -36.0727 -36.0727 -36.0356 -36.0356 -36.0304 -36.0304 -35.9899 -35.9899 -35.9837 -35.9837 -20.2705 -20.2705 -20.2692 -20.2692 -19.7600 -19.7600 -19.7598 -19.7598 -19.6711 -19.6711 -19.6694 -19.6694 -19.5947 -19.5947 -19.5935 -19.5935 -19.3558 -19.3558 -19.3543 -19.3543 -19.3382 -19.3382 -19.3381 -19.3381 -13.8298 -13.8298 -13.8295 -13.8295 -13.7727 -13.7727 -13.7726 -13.7726 -3.2595 -3.2595 -3.2578 -3.2578 -3.1834 -3.1834 -3.1832 -3.1832 -2.9415 -2.9415 -2.9396 -2.9396 -2.6480 -2.6480 -2.6467 -2.6467 -2.4248 -2.4248 -2.4236 -2.4236 -1.9570 -1.9570 -1.9565 -1.9565 -1.8387 -1.8387 -1.8368 -1.8368 -1.7608 -1.7608 -1.7582 -1.7582 -1.5727 -1.5727 -1.5719 -1.5719 -1.4455 -1.4455 -1.4400 -1.4400 -1.3668 -1.3668 -1.3626 -1.3626 -1.0268 -1.0268 -1.0183 -1.0183 -0.8890 -0.8890 -0.8833 -0.8833 -0.7563 -0.7563 -0.7439 -0.7439 -0.5850 -0.5850 -0.5791 -0.5791 -0.3835 -0.3835 -0.3763 -0.3763 -0.2075 -0.2075 -0.2034 -0.2034 -0.1171 -0.1171 -0.1140 -0.1140 0.0324 0.0324 0.0397 0.0397 0.2558 0.2558 0.2565 0.2565 0.5696 0.5696 0.5758 0.5758 0.6345 0.6345 0.6363 0.6363 0.8152 0.8152 0.8167 0.8167 0.9909 0.9909 0.9932 0.9932 4.4674 4.4674 4.4694 4.4694 4.7190 4.7190 4.7226 4.7226 5.4657 5.4657 5.4751 5.4751 5.6716 5.6716 5.6783 5.6783 5.7415 5.7415 5.7467 5.7467 5.9196 5.9196 5.9274 5.9274 6.6282 6.6282 6.6316 6.6316 7.1407 7.1407 7.1413 7.1413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8376 ev ! total energy = -1297.67271968 Ry Harris-Foulkes estimate = -1297.67271969 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -877.45153986 Ry hartree contribution = 500.33080374 Ry xc contribution = -225.12782389 Ry ewald contribution = -695.42415968 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file VOF3.save init_run : 9.73s CPU 9.99s WALL ( 1 calls) electrons : 467.46s CPU 473.81s WALL ( 1 calls) Called by init_run: wfcinit : 8.72s CPU 8.87s WALL ( 1 calls) potinit : 0.20s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 410.20s CPU 413.98s WALL ( 15 calls) sum_band : 54.36s CPU 55.87s WALL ( 15 calls) v_of_rho : 0.22s CPU 0.23s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.20s CPU 0.21s WALL ( 16 calls) newd : 2.52s CPU 3.58s WALL ( 16 calls) mix_rho : 0.16s CPU 0.16s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.44s WALL ( 992 calls) cegterg : 404.38s CPU 407.98s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.80s CPU 3.78s WALL ( 480 calls) addusdens : 2.03s CPU 2.87s WALL ( 15 calls) Called by *egterg: h_psi : 239.93s CPU 243.36s WALL ( 1880 calls) s_psi : 21.14s CPU 21.25s WALL ( 1880 calls) g_psi : 0.27s CPU 0.28s WALL ( 1368 calls) cdiaghg : 107.10s CPU 107.47s WALL ( 1848 calls) cegterg:over : 17.69s CPU 17.61s WALL ( 1368 calls) cegterg:upda : 10.82s CPU 10.70s WALL ( 1368 calls) cegterg:last : 4.84s CPU 4.83s WALL ( 480 calls) cdiaghg:chol : 5.15s CPU 5.18s WALL ( 1848 calls) cdiaghg:inve : 4.06s CPU 4.14s WALL ( 1848 calls) cdiaghg:para : 8.43s CPU 8.51s WALL ( 3696 calls) Called by h_psi: h_psi:vloc : 202.64s CPU 206.03s WALL ( 1880 calls) h_psi:vnl : 36.91s CPU 36.88s WALL ( 1880 calls) add_vuspsi : 17.59s CPU 17.62s WALL ( 1880 calls) General routines calbec : 26.72s CPU 26.64s WALL ( 2360 calls) fft : 0.54s CPU 0.60s WALL ( 480 calls) ffts : 0.04s CPU 0.05s WALL ( 124 calls) fftw : 228.38s CPU 232.12s WALL ( 1137504 calls) interpolate : 0.17s CPU 0.20s WALL ( 124 calls) Parallel routines fft_scatter : 149.03s CPU 151.34s WALL ( 1138108 calls) PWSCF : 8m13.58s CPU 8m26.54s WALL This run was terminated on: 17:24:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=