Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0:25:10 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 30 12 3 6162 1612 235 Max 31 13 4 6197 1649 268 Sum 2209 913 253 444747 117459 18117 bravais-lattice index = 14 lattice parameter (alat) = 8.3526 a.u. unit-cell volume = 2694.5329 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 8.352589 celldm(2)= 1.000000 celldm(3)= 5.339364 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.339364 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.187288 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Pb 14.00 207.20000 Pb( 1.00) Bi 15.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0624294), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0624294), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0624294), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0624294), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0624294), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0624294), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0624294), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.0624294), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.0624294), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.0624294), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 444747 G-vectors FFT dimensions: ( 60, 60, 320) Smooth grid: 117459 G-vectors FFT dimensions: ( 40, 40, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 422, 140) NL pseudopotentials 1.31 Mb ( 211, 408) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 6164) G-vector shells 0.02 Mb ( 3026) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.61 Mb ( 422, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 115.99402, renormalised to 116.00000 Starting wfc are 146 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 5.1 total cpu time spent up to now is 43.0 secs total energy = -953.95817944 Ry Harris-Foulkes estimate = -954.21166494 Ry estimated scf accuracy < 0.34571788 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 5.2 total cpu time spent up to now is 66.7 secs total energy = -953.17769608 Ry Harris-Foulkes estimate = -954.75930048 Ry estimated scf accuracy < 10.88071086 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 6.1 total cpu time spent up to now is 89.6 secs total energy = -953.14692072 Ry Harris-Foulkes estimate = -954.81873831 Ry estimated scf accuracy < 30.04888189 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 6.4 total cpu time spent up to now is 111.6 secs total energy = -954.01656414 Ry Harris-Foulkes estimate = -954.26187284 Ry estimated scf accuracy < 2.01342013 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 3.9 total cpu time spent up to now is 128.9 secs total energy = -954.13894919 Ry Harris-Foulkes estimate = -954.15075537 Ry estimated scf accuracy < 0.03570132 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 3.4 total cpu time spent up to now is 146.0 secs total energy = -954.14399496 Ry Harris-Foulkes estimate = -954.14722927 Ry estimated scf accuracy < 0.01110195 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 2.4 total cpu time spent up to now is 160.9 secs total energy = -954.14528488 Ry Harris-Foulkes estimate = -954.14573488 Ry estimated scf accuracy < 0.00192250 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 4.2 total cpu time spent up to now is 178.2 secs total energy = -954.14552506 Ry Harris-Foulkes estimate = -954.14555004 Ry estimated scf accuracy < 0.00017286 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 192.2 secs total energy = -954.14553885 Ry Harris-Foulkes estimate = -954.14554083 Ry estimated scf accuracy < 0.00001350 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.9 total cpu time spent up to now is 208.0 secs total energy = -954.14554091 Ry Harris-Foulkes estimate = -954.14554123 Ry estimated scf accuracy < 0.00000140 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.5 total cpu time spent up to now is 223.0 secs total energy = -954.14554114 Ry Harris-Foulkes estimate = -954.14554117 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 2.9 total cpu time spent up to now is 240.1 secs total energy = -954.14554117 Ry Harris-Foulkes estimate = -954.14554117 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-12, avg # of iterations = 2.1 total cpu time spent up to now is 255.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14623 PWs) bands (ev): -16.5627 -16.5627 -16.5627 -16.5627 -16.5584 -16.5584 -16.5584 -16.5584 -16.5393 -16.5393 -16.5390 -16.5390 -16.5356 -16.5356 -16.5346 -16.5346 -13.5846 -13.5846 -13.5846 -13.5846 -13.5769 -13.5769 -13.5769 -13.5769 -13.5754 -13.5754 -13.5754 -13.5754 -13.5624 -13.5624 -13.5603 -13.5603 -13.5543 -13.5543 -13.5533 -13.5533 -13.5533 -13.5533 -13.5509 -13.5509 -10.3911 -10.3911 -10.3794 -10.3794 -7.8463 -7.8463 -7.8268 -7.8268 -7.8166 -7.8166 -5.2419 -5.2419 -5.0142 -5.0142 -4.9336 -4.9336 -4.3792 -4.3792 -4.1511 -4.1511 -3.3080 -3.3080 -3.0690 -3.0690 -1.8424 -1.8424 -1.5594 -1.5594 -0.5871 -0.5871 -0.1660 -0.1660 1.0112 1.0112 4.6643 4.6643 5.0229 5.0229 5.1311 5.1311 5.6579 5.6579 5.7323 5.7323 5.8658 5.8658 6.0024 6.0024 6.2676 6.2676 6.2898 6.2898 6.3198 6.3198 6.3343 6.3343 6.4909 6.4909 6.5336 6.5336 6.6594 6.6594 6.6600 6.6600 6.7651 6.7651 7.0135 7.0135 7.3189 7.3189 7.4194 7.4194 7.5036 7.5036 7.5123 7.5123 7.7060 7.7060 7.7484 7.7484 8.3008 8.3008 8.5858 8.5858 9.0335 9.0335 9.1161 9.1161 9.1162 9.1162 9.3329 9.3329 9.4793 9.4793 9.9987 9.9987 10.0403 10.0403 10.4886 10.4886 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 0.9999 0.9999 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0624 ( 14575 PWs) bands (ev): -16.5627 -16.5627 -16.5627 -16.5627 -16.5584 -16.5584 -16.5584 -16.5584 -16.5393 -16.5393 -16.5390 -16.5390 -16.5356 -16.5356 -16.5346 -16.5346 -13.5846 -13.5846 -13.5846 -13.5846 -13.5769 -13.5769 -13.5769 -13.5769 -13.5754 -13.5754 -13.5754 -13.5754 -13.5624 -13.5624 -13.5603 -13.5603 -13.5543 -13.5543 -13.5533 -13.5533 -13.5533 -13.5533 -13.5509 -13.5509 -10.3911 -10.3911 -10.3794 -10.3794 -7.8463 -7.8463 -7.8268 -7.8268 -7.8166 -7.8166 -5.2323 -5.2323 -5.0773 -5.0773 -4.8346 -4.8346 -4.5171 -4.5171 -3.9692 -3.9692 -3.5480 -3.5480 -2.8337 -2.8337 -2.1042 -2.1042 -1.2476 -1.2476 -0.8082 -0.8082 -0.0687 -0.0687 0.9994 0.9994 4.7077 4.7077 4.8944 4.8944 5.2741 5.2741 5.5026 5.5026 5.8650 5.8650 5.8961 5.8961 5.9734 5.9734 6.1937 6.1937 6.2681 6.2681 6.2890 6.2890 6.3927 6.3927 6.5239 6.5239 6.5401 6.5401 6.6420 6.6420 6.6750 6.6750 6.7797 6.7797 7.0798 7.0798 7.1716 7.1716 7.3915 7.3915 7.4705 7.4705 7.5401 7.5401 7.8167 7.8167 7.8464 7.8464 8.1354 8.1354 8.6676 8.6676 8.8580 8.8580 9.0369 9.0369 9.3577 9.3577 9.5047 9.5047 9.5167 9.5167 9.8160 9.8160 9.8171 9.8171 10.6367 10.6378 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 0.8295 0.8295 0.3541 0.3541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 14624 PWs) bands (ev): -16.5620 -16.5620 -16.5620 -16.5620 -16.5585 -16.5585 -16.5585 -16.5585 -16.5386 -16.5386 -16.5384 -16.5384 -16.5356 -16.5356 -16.5348 -16.5348 -13.5836 -13.5836 -13.5836 -13.5836 -13.5778 -13.5778 -13.5778 -13.5778 -13.5744 -13.5744 -13.5744 -13.5744 -13.5613 -13.5613 -13.5596 -13.5596 -13.5551 -13.5551 -13.5545 -13.5545 -13.5520 -13.5520 -13.5499 -13.5499 -10.3902 -10.3902 -10.3802 -10.3802 -7.8472 -7.8472 -7.8311 -7.8311 -7.8142 -7.8142 -5.0110 -5.0110 -4.7904 -4.7904 -4.7092 -4.7092 -4.1762 -4.1762 -3.9632 -3.9632 -3.1709 -3.1709 -2.9444 -2.9444 -1.8522 -1.8522 -1.5727 -1.5727 -0.8470 -0.8470 -0.5096 -0.5096 0.6593 0.6593 4.2845 4.2845 4.4580 4.4580 4.5863 4.5863 4.6706 4.6706 4.8140 4.8140 4.9798 4.9798 5.3211 5.3211 5.5334 5.5334 5.5580 5.5580 5.6355 5.6355 5.9842 5.9842 6.1709 6.1709 6.2400 6.2400 6.3556 6.3556 6.5388 6.5388 6.7774 6.7774 6.8443 6.8443 7.1459 7.1459 7.4056 7.4056 7.6077 7.6077 7.8225 7.8225 7.8781 7.8781 8.2480 8.2480 8.6520 8.6520 9.2106 9.2106 9.2807 9.2807 9.3312 9.3312 9.5809 9.5809 9.9917 9.9917 10.3409 10.3409 10.4624 10.4624 10.5453 10.5453 10.7912 10.7912 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 0.7608 0.7608 0.0508 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.0624 ( 14619 PWs) bands (ev): -16.5620 -16.5620 -16.5620 -16.5620 -16.5585 -16.5585 -16.5585 -16.5585 -16.5386 -16.5386 -16.5384 -16.5384 -16.5356 -16.5356 -16.5348 -16.5348 -13.5836 -13.5836 -13.5836 -13.5836 -13.5778 -13.5778 -13.5778 -13.5778 -13.5744 -13.5744 -13.5744 -13.5744 -13.5613 -13.5613 -13.5596 -13.5596 -13.5551 -13.5551 -13.5545 -13.5545 -13.5520 -13.5520 -13.5499 -13.5499 -10.3902 -10.3902 -10.3802 -10.3802 -7.8472 -7.8472 -7.8311 -7.8311 -7.8142 -7.8142 -5.0014 -5.0014 -4.8517 -4.8517 -4.6118 -4.6118 -4.3131 -4.3131 -3.7843 -3.7843 -3.3984 -3.3984 -2.7274 -2.7274 -2.0741 -2.0741 -1.3012 -1.3012 -1.0277 -1.0277 -0.4536 -0.4536 0.6573 0.6573 4.2884 4.2884 4.4556 4.4556 4.5601 4.5601 4.7074 4.7074 4.8045 4.8045 4.9755 4.9755 5.2740 5.2740 5.5350 5.5350 5.6250 5.6250 5.7307 5.7307 5.9924 5.9924 6.0476 6.0476 6.0970 6.0970 6.3575 6.3575 6.6290 6.6290 6.7483 6.7483 7.0910 7.0910 7.1588 7.1588 7.3482 7.3482 7.4325 7.4325 7.7597 7.7597 7.9066 7.9066 8.3345 8.3345 8.7744 8.7744 8.9869 8.9869 9.1903 9.1903 9.4431 9.4431 9.8423 9.8423 9.9846 9.9846 10.1436 10.1436 10.3024 10.3024 10.6008 10.6008 10.8815 10.8815 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 0.9969 0.9969 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 14674 PWs) bands (ev): -16.5608 -16.5608 -16.5608 -16.5608 -16.5584 -16.5584 -16.5584 -16.5584 -16.5375 -16.5375 -16.5373 -16.5373 -16.5352 -16.5352 -16.5348 -16.5348 -13.5843 -13.5843 -13.5843 -13.5843 -13.5781 -13.5781 -13.5781 -13.5781 -13.5712 -13.5712 -13.5712 -13.5712 -13.5619 -13.5619 -13.5609 -13.5609 -13.5556 -13.5556 -13.5542 -13.5542 -13.5489 -13.5489 -13.5466 -13.5466 -10.3892 -10.3892 -10.3810 -10.3810 -7.8584 -7.8584 -7.8317 -7.8317 -7.8075 -7.8075 -4.3504 -4.3504 -4.1682 -4.1682 -4.0738 -4.0738 -3.6695 -3.6695 -3.4621 -3.4621 -2.9827 -2.9827 -2.6801 -2.6801 -2.1639 -2.1639 -1.7464 -1.7464 -1.6175 -1.6175 -1.3233 -1.3233 0.0370 0.0370 2.9771 2.9771 3.3056 3.3056 3.6092 3.6092 3.9722 3.9722 4.1321 4.1321 4.4141 4.4141 4.6250 4.6250 4.8522 4.8522 4.9016 4.9016 5.0334 5.0334 5.0627 5.0627 5.3956 5.3956 5.5788 5.5788 5.7969 5.7969 6.0594 6.0594 6.2788 6.2788 6.5996 6.5996 6.8409 6.8409 7.2119 7.2119 7.3957 7.3957 7.6466 7.6466 7.9941 7.9941 8.7630 8.7630 9.0021 9.0021 9.3026 9.3026 9.4051 9.4051 9.8563 9.8563 10.0787 10.0787 10.2577 10.2577 10.6557 10.6557 10.8378 10.8378 10.9606 10.9606 11.0803 11.0804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.0624 ( 14683 PWs) bands (ev): -16.5608 -16.5608 -16.5608 -16.5608 -16.5584 -16.5584 -16.5584 -16.5584 -16.5375 -16.5375 -16.5373 -16.5373 -16.5352 -16.5352 -16.5348 -16.5348 -13.5843 -13.5843 -13.5843 -13.5843 -13.5781 -13.5781 -13.5781 -13.5781 -13.5712 -13.5712 -13.5712 -13.5712 -13.5619 -13.5619 -13.5609 -13.5609 -13.5556 -13.5556 -13.5542 -13.5542 -13.5489 -13.5489 -13.5466 -13.5466 -10.3892 -10.3892 -10.3810 -10.3810 -7.8584 -7.8584 -7.8317 -7.8317 -7.8075 -7.8075 -4.3410 -4.3410 -4.2184 -4.2184 -3.9851 -3.9851 -3.7843 -3.7843 -3.3273 -3.3273 -3.0910 -3.0910 -2.6378 -2.6378 -2.1350 -2.1350 -1.8349 -1.8349 -1.5451 -1.5451 -1.3380 -1.3380 0.0368 0.0368 2.9828 2.9828 3.2974 3.2974 3.5963 3.5963 3.9347 3.9347 4.2764 4.2764 4.3989 4.3989 4.5222 4.5222 4.8468 4.8468 4.9096 4.9096 5.0721 5.0721 5.2239 5.2239 5.2693 5.2693 5.3409 5.3409 5.9042 5.9042 6.1466 6.1466 6.3857 6.3857 6.6979 6.6979 6.8491 6.8491 6.9554 6.9554 7.2825 7.2825 7.6188 7.6188 8.3228 8.3228 8.4884 8.4884 9.2278 9.2278 9.4125 9.4125 9.4654 9.4654 9.7091 9.7091 9.8905 9.8905 10.0704 10.0704 10.8236 10.8236 10.8674 10.8674 10.9216 10.9216 11.2841 11.2841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 14694 PWs) bands (ev): -16.5605 -16.5605 -16.5605 -16.5605 -16.5581 -16.5581 -16.5581 -16.5581 -16.5373 -16.5373 -16.5369 -16.5369 -16.5349 -16.5349 -16.5346 -16.5346 -13.5855 -13.5855 -13.5855 -13.5855 -13.5778 -13.5778 -13.5778 -13.5778 -13.5692 -13.5692 -13.5692 -13.5692 -13.5631 -13.5631 -13.5622 -13.5622 -13.5555 -13.5555 -13.5536 -13.5536 -13.5470 -13.5470 -13.5445 -13.5445 -10.3894 -10.3894 -10.3808 -10.3808 -7.8656 -7.8656 -7.8310 -7.8310 -7.8033 -7.8033 -3.5023 -3.5023 -3.4838 -3.4838 -3.4470 -3.4470 -3.3912 -3.3912 -3.2593 -3.2593 -3.1118 -3.1118 -2.9418 -2.9418 -2.5021 -2.5021 -2.2380 -2.2380 -1.9921 -1.9921 -1.7672 -1.7672 -0.2288 -0.2288 2.4670 2.4670 2.9507 2.9507 3.0067 3.0067 3.6924 3.6924 4.0051 4.0051 4.1813 4.1813 4.3828 4.3828 4.3926 4.3926 4.6161 4.6161 4.8547 4.8547 5.0601 5.0601 5.0836 5.0836 5.1432 5.1432 5.7581 5.7581 5.8699 5.8699 6.0223 6.0223 6.1550 6.1550 6.9074 6.9074 7.0233 7.0233 7.2462 7.2462 7.4021 7.4021 8.3855 8.3855 8.4656 8.4656 9.1353 9.1353 9.2577 9.2577 9.4529 9.4529 9.5803 9.5803 9.9909 9.9909 10.2804 10.2804 10.5424 10.5424 10.9728 10.9728 11.0124 11.0124 11.2043 11.2043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0624 ( 14702 PWs) bands (ev): -16.5605 -16.5605 -16.5605 -16.5605 -16.5581 -16.5581 -16.5581 -16.5581 -16.5373 -16.5373 -16.5369 -16.5369 -16.5349 -16.5349 -16.5346 -16.5346 -13.5855 -13.5855 -13.5855 -13.5855 -13.5778 -13.5778 -13.5778 -13.5778 -13.5692 -13.5692 -13.5692 -13.5692 -13.5631 -13.5631 -13.5622 -13.5622 -13.5555 -13.5555 -13.5536 -13.5536 -13.5470 -13.5470 -13.5445 -13.5445 -10.3894 -10.3894 -10.3808 -10.3808 -7.8656 -7.8656 -7.8310 -7.8310 -7.8033 -7.8033 -3.5023 -3.5023 -3.4791 -3.4791 -3.4614 -3.4614 -3.3625 -3.3625 -3.2938 -3.2938 -3.0836 -3.0836 -2.9543 -2.9543 -2.5121 -2.5121 -2.2087 -2.2087 -2.0206 -2.0206 -1.7581 -1.7581 -0.2290 -0.2290 2.5156 2.5156 2.7168 2.7168 3.3309 3.3309 3.7168 3.7168 3.8067 3.8067 3.9526 3.9526 4.3984 4.3984 4.6372 4.6372 4.7371 4.7371 4.7785 4.7785 4.9469 4.9469 5.2272 5.2272 5.4427 5.4427 5.5008 5.5008 5.6443 5.6443 5.9461 5.9461 6.2000 6.2000 6.9238 6.9238 7.1110 7.1110 7.3172 7.3172 7.7005 7.7005 7.9948 7.9948 8.4267 8.4267 9.0240 9.0240 9.0810 9.0810 9.5802 9.5802 9.9761 9.9761 10.0859 10.0859 10.4705 10.4705 10.5966 10.5966 10.6606 10.6606 10.8171 10.8171 11.0036 11.0036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 14671 PWs) bands (ev): -16.5610 -16.5610 -16.5610 -16.5610 -16.5585 -16.5585 -16.5585 -16.5585 -16.5377 -16.5377 -16.5375 -16.5375 -16.5354 -16.5354 -16.5349 -16.5349 -13.5834 -13.5834 -13.5833 -13.5833 -13.5783 -13.5783 -13.5783 -13.5783 -13.5725 -13.5725 -13.5725 -13.5725 -13.5611 -13.5611 -13.5597 -13.5597 -13.5554 -13.5554 -13.5550 -13.5550 -13.5498 -13.5498 -13.5482 -13.5482 -10.3890 -10.3890 -10.3812 -10.3812 -7.8530 -7.8530 -7.8332 -7.8332 -7.8103 -7.8103 -4.5634 -4.5634 -4.3617 -4.3617 -4.2803 -4.2803 -3.8024 -3.8024 -3.6284 -3.6284 -2.9575 -2.9575 -2.7736 -2.7736 -1.9486 -1.9486 -1.7286 -1.7286 -1.3402 -1.3402 -1.1475 -1.1475 0.1691 0.1691 3.6226 3.6226 3.7223 3.7223 3.8572 3.8572 3.8745 3.8745 4.3084 4.3084 4.3887 4.3887 4.4884 4.4884 4.5553 4.5553 4.7101 4.7101 5.3914 5.3914 5.4735 5.4735 5.5337 5.5337 5.6494 5.6494 6.0074 6.0074 6.1888 6.1888 6.3955 6.3955 6.9973 6.9973 7.0255 7.0255 7.1920 7.1920 7.3330 7.3330 7.5967 7.5967 8.5983 8.5983 8.6523 8.6523 8.8423 8.8423 9.1468 9.1468 9.3851 9.3851 9.5301 9.5301 10.2583 10.2583 10.5000 10.5000 10.6644 10.6644 10.7361 10.7361 11.2350 11.2350 11.3236 11.3237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.0624 ( 14662 PWs) bands (ev): -16.5610 -16.5610 -16.5610 -16.5610 -16.5585 -16.5585 -16.5585 -16.5585 -16.5377 -16.5377 -16.5375 -16.5375 -16.5354 -16.5354 -16.5349 -16.5349 -13.5834 -13.5834 -13.5833 -13.5833 -13.5783 -13.5783 -13.5783 -13.5783 -13.5725 -13.5725 -13.5725 -13.5725 -13.5611 -13.5611 -13.5597 -13.5597 -13.5554 -13.5554 -13.5550 -13.5550 -13.5498 -13.5498 -13.5482 -13.5482 -10.3890 -10.3890 -10.3812 -10.3812 -7.8530 -7.8530 -7.8332 -7.8332 -7.8103 -7.8103 -4.5549 -4.5549 -4.4148 -4.4148 -4.1957 -4.1957 -3.9233 -3.9233 -3.4820 -3.4820 -3.1245 -3.1245 -2.6310 -2.6310 -2.0616 -2.0616 -1.6052 -1.6052 -1.4082 -1.4082 -1.1309 -1.1309 0.1691 0.1691 3.5943 3.5943 3.7401 3.7401 3.8494 3.8494 3.9761 3.9761 4.1689 4.1689 4.3175 4.3175 4.4845 4.4845 4.7099 4.7099 4.7752 4.7752 5.1454 5.1454 5.5152 5.5152 5.6176 5.6176 5.7679 5.7679 5.9059 5.9059 6.2967 6.2967 6.4049 6.4049 6.7083 6.7083 6.9717 6.9717 7.3124 7.3124 7.4986 7.4986 7.6422 7.6422 8.4440 8.4440 8.6359 8.6359 8.8837 8.8837 9.1494 9.1494 9.4147 9.4147 9.6092 9.6092 9.9960 9.9960 10.6266 10.6267 10.7518 10.7518 10.8998 10.8998 11.1351 11.1351 11.2951 11.2951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0000 ( 14663 PWs) bands (ev): -16.5602 -16.5602 -16.5601 -16.5601 -16.5584 -16.5584 -16.5584 -16.5584 -16.5369 -16.5369 -16.5366 -16.5366 -16.5351 -16.5351 -16.5349 -16.5349 -13.5839 -13.5839 -13.5839 -13.5839 -13.5783 -13.5783 -13.5783 -13.5783 -13.5704 -13.5704 -13.5703 -13.5703 -13.5617 -13.5617 -13.5606 -13.5606 -13.5555 -13.5555 -13.5544 -13.5544 -13.5476 -13.5476 -13.5460 -13.5460 -10.3882 -10.3882 -10.3818 -10.3818 -7.8594 -7.8594 -7.8352 -7.8352 -7.8056 -7.8056 -3.7475 -3.7475 -3.6221 -3.6221 -3.5193 -3.5193 -3.3038 -3.3038 -3.1182 -3.1182 -2.9230 -2.9230 -2.7419 -2.7419 -2.3807 -2.3807 -2.2088 -2.2088 -2.0634 -2.0634 -1.9349 -1.9349 -0.2787 -0.2787 2.8214 2.8214 2.9548 2.9548 3.4774 3.4774 3.6683 3.6683 3.8410 3.8410 3.8812 3.8812 3.9728 3.9728 3.9942 3.9942 4.1463 4.1463 4.8248 4.8248 4.9907 4.9907 5.0398 5.0398 5.2331 5.2331 5.4297 5.4297 5.9574 5.9574 6.0921 6.0921 6.6184 6.6184 6.8316 6.8316 7.0040 7.0040 7.3768 7.3768 7.5240 7.5240 8.3643 8.3643 8.6213 8.6213 9.0953 9.0953 9.2111 9.2111 9.6726 9.6726 9.9787 9.9787 10.2635 10.2635 10.6747 10.6747 10.9172 10.9172 11.1521 11.1521 11.4016 11.4016 11.4957 11.4957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.0624 ( 14664 PWs) bands (ev): -16.5602 -16.5602 -16.5601 -16.5601 -16.5584 -16.5584 -16.5584 -16.5584 -16.5369 -16.5369 -16.5366 -16.5366 -16.5351 -16.5351 -16.5349 -16.5349 -13.5839 -13.5839 -13.5839 -13.5839 -13.5783 -13.5783 -13.5783 -13.5783 -13.5704 -13.5704 -13.5703 -13.5703 -13.5617 -13.5617 -13.5606 -13.5606 -13.5555 -13.5555 -13.5544 -13.5544 -13.5476 -13.5476 -13.5460 -13.5460 -10.3882 -10.3882 -10.3818 -10.3818 -7.8594 -7.8594 -7.8352 -7.8352 -7.8056 -7.8056 -3.7412 -3.7412 -3.6485 -3.6485 -3.4740 -3.4740 -3.3411 -3.3411 -3.1171 -3.1171 -2.8826 -2.8826 -2.7761 -2.7761 -2.3812 -2.3812 -2.1899 -2.1899 -2.0815 -2.0815 -1.9305 -1.9305 -0.2787 -0.2787 2.7773 2.7773 3.0539 3.0539 3.4385 3.4385 3.5972 3.5972 3.7128 3.7128 3.8605 3.8605 4.0142 4.0142 4.1738 4.1738 4.3308 4.3308 4.6301 4.6301 4.8493 4.8493 4.8963 4.8963 5.5377 5.5377 5.6419 5.6419 5.8069 5.8069 5.9607 5.9607 6.5407 6.5407 6.9820 6.9820 7.1037 7.1037 7.2076 7.2076 7.6087 7.6087 8.2093 8.2093 8.7410 8.7410 9.0502 9.0502 9.3594 9.3594 9.5894 9.5894 9.8946 9.8946 10.2448 10.2448 10.7210 10.7210 11.0077 11.0077 11.1606 11.1606 11.3649 11.3649 11.4842 11.4842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 14679 PWs) bands (ev): -16.5595 -16.5595 -16.5595 -16.5595 -16.5587 -16.5587 -16.5587 -16.5587 -16.5363 -16.5363 -16.5360 -16.5360 -16.5355 -16.5355 -16.5351 -16.5351 -13.5820 -13.5820 -13.5819 -13.5819 -13.5795 -13.5795 -13.5794 -13.5794 -13.5706 -13.5706 -13.5705 -13.5705 -13.5605 -13.5605 -13.5590 -13.5590 -13.5563 -13.5563 -13.5549 -13.5549 -13.5471 -13.5471 -13.5469 -13.5469 -10.3865 -10.3865 -10.3835 -10.3835 -7.8517 -7.8517 -7.8445 -7.8445 -7.8054 -7.8054 -3.0319 -3.0319 -2.9349 -2.9349 -2.9242 -2.9242 -2.9238 -2.9238 -2.9104 -2.9104 -2.9037 -2.9037 -2.8956 -2.8956 -2.6833 -2.6833 -2.6831 -2.6831 -2.6515 -2.6515 -2.6512 -2.6512 -0.4577 -0.4577 3.0479 3.0479 3.0595 3.0595 3.2233 3.2233 3.5295 3.5295 3.5510 3.5510 3.6248 3.6248 3.6349 3.6349 3.6409 3.6409 3.7644 3.7644 4.5849 4.5849 4.5986 4.5986 4.6893 4.6893 5.2650 5.2650 5.2815 5.2815 5.3942 5.3942 6.7191 6.7191 6.7565 6.7565 6.8803 6.8803 6.9524 6.9524 6.9800 6.9800 7.0171 7.0171 8.6162 8.6162 8.6523 8.6523 9.0812 9.0812 9.7044 9.7044 9.7455 9.7455 9.8487 9.8487 10.8681 10.8681 10.9108 10.9108 11.3200 11.3200 11.4886 11.4886 11.5722 11.5722 11.6313 11.6313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.0624 ( 14709 PWs) bands (ev): -16.5595 -16.5595 -16.5595 -16.5595 -16.5587 -16.5587 -16.5587 -16.5587 -16.5363 -16.5363 -16.5360 -16.5360 -16.5355 -16.5355 -16.5351 -16.5351 -13.5820 -13.5820 -13.5819 -13.5819 -13.5795 -13.5795 -13.5794 -13.5794 -13.5706 -13.5706 -13.5705 -13.5705 -13.5605 -13.5605 -13.5590 -13.5590 -13.5563 -13.5563 -13.5548 -13.5548 -13.5471 -13.5471 -13.5469 -13.5469 -10.3865 -10.3865 -10.3835 -10.3835 -7.8517 -7.8517 -7.8445 -7.8445 -7.8054 -7.8054 -3.0319 -3.0319 -2.9349 -2.9349 -2.9242 -2.9242 -2.9237 -2.9237 -2.9104 -2.9104 -2.9038 -2.9038 -2.8958 -2.8958 -2.6831 -2.6831 -2.6829 -2.6829 -2.6516 -2.6516 -2.6514 -2.6514 -0.4577 -0.4577 3.0794 3.0794 3.0859 3.0859 3.2699 3.2699 3.3487 3.3487 3.3770 3.3770 3.4495 3.4495 3.8884 3.8884 3.8956 3.8956 4.0421 4.0421 4.3549 4.3549 4.3635 4.3635 4.4361 4.4361 5.5300 5.5300 5.5581 5.5581 5.6789 5.6789 6.2780 6.2780 6.2791 6.2791 6.3746 6.3746 7.4155 7.4155 7.4258 7.4258 7.4596 7.4596 8.3610 8.3610 8.3733 8.3733 8.8130 8.8130 10.0081 10.0081 10.0264 10.0264 10.1943 10.1943 10.5810 10.5810 10.6291 10.6291 10.9175 10.9175 11.6294 11.6294 11.7299 11.7299 11.9340 11.9340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0624 ( 14619 PWs) bands (ev): -16.5620 -16.5620 -16.5620 -16.5620 -16.5585 -16.5585 -16.5585 -16.5585 -16.5386 -16.5386 -16.5384 -16.5384 -16.5356 -16.5356 -16.5348 -16.5348 -13.5836 -13.5836 -13.5836 -13.5836 -13.5778 -13.5778 -13.5778 -13.5778 -13.5744 -13.5744 -13.5744 -13.5744 -13.5613 -13.5613 -13.5596 -13.5596 -13.5551 -13.5551 -13.5545 -13.5545 -13.5520 -13.5520 -13.5499 -13.5499 -10.3902 -10.3902 -10.3802 -10.3802 -7.8472 -7.8472 -7.8311 -7.8311 -7.8142 -7.8142 -5.0018 -5.0018 -4.8500 -4.8500 -4.6162 -4.6162 -4.3059 -4.3059 -3.7989 -3.7989 -3.3774 -3.3774 -2.7525 -2.7525 -2.0373 -2.0373 -1.3756 -1.3756 -0.9567 -0.9567 -0.4739 -0.4739 0.6588 0.6588 4.3112 4.3112 4.4041 4.4041 4.5792 4.5792 4.6872 4.6872 4.8623 4.8623 5.0375 5.0375 5.1340 5.1340 5.5250 5.5250 5.6583 5.6583 5.7736 5.7736 5.9375 5.9375 6.0495 6.0495 6.1518 6.1518 6.4140 6.4140 6.5932 6.5932 6.8131 6.8131 6.9475 6.9475 6.9883 6.9883 7.4939 7.4939 7.5927 7.5927 7.6934 7.6934 8.0319 8.0319 8.1493 8.1493 8.7301 8.7301 9.0115 9.0115 9.2914 9.2914 9.4641 9.4641 9.6846 9.6846 10.0999 10.0999 10.1612 10.1612 10.2463 10.2463 10.6316 10.6316 10.8325 10.8325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0624 ( 14683 PWs) bands (ev): -16.5608 -16.5608 -16.5608 -16.5608 -16.5584 -16.5584 -16.5584 -16.5584 -16.5375 -16.5375 -16.5373 -16.5373 -16.5352 -16.5352 -16.5348 -16.5348 -13.5843 -13.5843 -13.5843 -13.5843 -13.5781 -13.5781 -13.5781 -13.5781 -13.5712 -13.5712 -13.5712 -13.5712 -13.5619 -13.5619 -13.5609 -13.5609 -13.5556 -13.5556 -13.5542 -13.5542 -13.5489 -13.5489 -13.5466 -13.5466 -10.3892 -10.3892 -10.3810 -10.3810 -7.8584 -7.8584 -7.8317 -7.8317 -7.8075 -7.8075 -4.3453 -4.3453 -4.1991 -4.1991 -4.0310 -4.0310 -3.7111 -3.7111 -3.4368 -3.4368 -2.9467 -2.9467 -2.7445 -2.7445 -2.0868 -2.0868 -1.8369 -1.8369 -1.5768 -1.5768 -1.3229 -1.3229 0.0368 0.0368 3.0327 3.0327 3.1567 3.1567 3.8858 3.8858 3.9406 3.9406 4.0679 4.0679 4.2181 4.2181 4.6066 4.6066 4.8911 4.8911 4.9123 4.9123 5.0033 5.0033 5.2700 5.2700 5.5109 5.5109 5.5315 5.5315 5.6348 5.6348 5.9638 5.9638 6.3773 6.3773 6.5485 6.5485 7.0148 7.0148 7.0335 7.0335 7.3442 7.3442 7.8406 7.8406 7.9362 7.9362 8.7828 8.7828 8.9844 8.9844 9.1681 9.1681 9.3311 9.3311 10.0984 10.0984 10.1723 10.1723 10.3671 10.3671 10.4908 10.4908 10.6696 10.6696 10.9038 10.9039 11.0575 11.0575 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 0.4566 0.4566 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0624 ( 14664 PWs) bands (ev): -16.5602 -16.5602 -16.5601 -16.5601 -16.5584 -16.5584 -16.5584 -16.5584 -16.5369 -16.5369 -16.5366 -16.5366 -16.5351 -16.5351 -16.5349 -16.5349 -13.5839 -13.5839 -13.5839 -13.5839 -13.5783 -13.5783 -13.5783 -13.5783 -13.5704 -13.5704 -13.5703 -13.5703 -13.5617 -13.5617 -13.5606 -13.5606 -13.5555 -13.5555 -13.5544 -13.5544 -13.5476 -13.5476 -13.5460 -13.5460 -10.3882 -10.3882 -10.3818 -10.3818 -7.8594 -7.8594 -7.8352 -7.8352 -7.8056 -7.8056 -3.7467 -3.7467 -3.6215 -3.6215 -3.5283 -3.5283 -3.2508 -3.2508 -3.1916 -3.1916 -2.8716 -2.8716 -2.7626 -2.7626 -2.3959 -2.3959 -2.1837 -2.1837 -2.0782 -2.0782 -1.9328 -1.9328 -0.2787 -0.2787 2.7594 2.7594 3.1559 3.1559 3.3264 3.3264 3.5487 3.5487 3.7061 3.7061 3.8893 3.8893 4.0209 4.0209 4.2825 4.2825 4.4127 4.4127 4.5633 4.5633 4.7230 4.7230 5.0319 5.0319 5.3101 5.3101 5.4751 5.4751 5.9410 5.9410 6.4111 6.4111 6.5818 6.5818 6.7355 6.7355 6.8619 6.8619 7.3806 7.3806 7.4901 7.4901 8.3513 8.3513 8.7236 8.7236 9.0620 9.0620 9.5296 9.5296 9.5930 9.5930 9.8240 9.8240 10.0523 10.0523 10.5345 10.5345 11.1209 11.1209 11.3154 11.3154 11.4512 11.4512 11.5580 11.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.8383 ev ! total energy = -954.14554117 Ry Harris-Foulkes estimate = -954.14554117 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -325.68668602 Ry hartree contribution = 222.76539207 Ry xc contribution = -277.25813002 Ry ewald contribution = -573.96590848 Ry smearing contrib. (-TS) = -0.00020873 Ry convergence has been achieved in 13 iterations Writing output data file Bi4Te7Pb.save init_run : 5.68s CPU 5.96s WALL ( 1 calls) electrons : 239.38s CPU 245.42s WALL ( 1 calls) Called by init_run: wfcinit : 4.53s CPU 4.60s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 203.58s CPU 205.15s WALL ( 14 calls) sum_band : 31.45s CPU 33.62s WALL ( 14 calls) v_of_rho : 0.29s CPU 0.29s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.26s CPU 0.27s WALL ( 14 calls) newd : 3.95s CPU 6.35s WALL ( 14 calls) mix_rho : 0.16s CPU 0.17s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.39s WALL ( 493 calls) cegterg : 195.38s CPU 196.84s WALL ( 238 calls) Called by sum_band: sum_band:bec : 3.52s CPU 3.48s WALL ( 238 calls) addusdens : 3.00s CPU 4.88s WALL ( 14 calls) Called by *egterg: h_psi : 115.12s CPU 116.40s WALL ( 1137 calls) s_psi : 11.90s CPU 11.87s WALL ( 1137 calls) g_psi : 0.15s CPU 0.14s WALL ( 882 calls) cdiaghg : 50.03s CPU 50.19s WALL ( 1103 calls) cegterg:over : 8.92s CPU 8.86s WALL ( 882 calls) cegterg:upda : 5.66s CPU 5.72s WALL ( 882 calls) cegterg:last : 2.38s CPU 2.34s WALL ( 238 calls) cdiaghg:chol : 1.79s CPU 1.95s WALL ( 1103 calls) cdiaghg:inve : 1.79s CPU 1.74s WALL ( 1103 calls) cdiaghg:para : 3.50s CPU 3.52s WALL ( 2206 calls) Called by h_psi: h_psi:vloc : 94.20s CPU 95.41s WALL ( 1137 calls) h_psi:vnl : 20.70s CPU 20.76s WALL ( 1137 calls) add_vuspsi : 10.23s CPU 10.29s WALL ( 1137 calls) General routines calbec : 14.26s CPU 14.27s WALL ( 1375 calls) fft : 1.21s CPU 1.23s WALL ( 428 calls) ffts : 0.08s CPU 0.06s WALL ( 112 calls) fftw : 108.64s CPU 109.57s WALL ( 404224 calls) interpolate : 0.22s CPU 0.23s WALL ( 112 calls) Parallel routines fft_scatter : 80.20s CPU 80.24s WALL ( 404764 calls) PWSCF : 4m17.70s CPU 4m28.06s WALL This run was terminated on: 0:29:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=