Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:28:21 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 37 10 3202 903 138 Max 87 38 11 3207 919 144 Sum 3115 1357 385 115339 32743 5065 bravais-lattice index = 14 lattice parameter (alat) = 9.1198 a.u. unit-cell volume = 536.3453 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 9.119825 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Bi 15.00 208.98040 Bi( 1.00) Pd 18.00 106.42000 Pd( 1.00) Y 11.00 88.90590 Y( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 115339 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 32743 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 236, 74) NL pseudopotentials 0.24 Mb ( 118, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3205) G-vector shells 0.01 Mb ( 699) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 236, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.31 Mb ( 136, 2, 74) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 61.99431, renormalised to 62.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 69.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 10.9 secs total energy = -756.96422361 Ry Harris-Foulkes estimate = -757.67158238 Ry estimated scf accuracy < 0.83829640 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 3.2 total cpu time spent up to now is 17.8 secs total energy = -756.04447124 Ry Harris-Foulkes estimate = -758.36534351 Ry estimated scf accuracy < 8.18276328 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 3.1 total cpu time spent up to now is 24.2 secs total energy = -757.47053955 Ry Harris-Foulkes estimate = -757.51089122 Ry estimated scf accuracy < 0.15973000 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.1 secs total energy = -757.45859818 Ry Harris-Foulkes estimate = -757.48002179 Ry estimated scf accuracy < 0.05565694 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-05, avg # of iterations = 3.2 total cpu time spent up to now is 35.0 secs total energy = -757.46806239 Ry Harris-Foulkes estimate = -757.46816373 Ry estimated scf accuracy < 0.00021033 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 3.3 total cpu time spent up to now is 42.0 secs total energy = -757.46813943 Ry Harris-Foulkes estimate = -757.46814480 Ry estimated scf accuracy < 0.00002216 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 47.1 secs total energy = -757.46814131 Ry Harris-Foulkes estimate = -757.46814262 Ry estimated scf accuracy < 0.00000221 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 2.4 total cpu time spent up to now is 52.6 secs total energy = -757.46814174 Ry Harris-Foulkes estimate = -757.46814175 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-11, avg # of iterations = 3.7 total cpu time spent up to now is 59.7 secs total energy = -757.46814176 Ry Harris-Foulkes estimate = -757.46814177 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 2.2 total cpu time spent up to now is 64.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -67.6541 -67.6541 -67.6515 -67.6515 -36.5059 -36.5059 -36.4942 -36.4942 -32.0518 -32.0518 -32.0518 -32.0518 -32.0341 -32.0341 -32.0341 -32.0341 -25.9582 -25.9582 -7.5966 -7.5966 -7.5966 -7.5966 -7.0011 -7.0011 -5.5748 -5.5748 -5.5748 -5.5748 -4.6286 -4.6286 -4.6286 -4.6286 -4.6261 -4.6261 4.7818 4.7818 11.8216 11.8216 12.3507 12.3507 12.3507 12.3507 12.6356 12.6356 12.6356 12.6356 14.0604 14.0604 14.0604 14.0604 14.2995 14.2995 14.9457 14.9457 14.9457 14.9457 15.7019 15.7019 16.6424 16.6424 16.7688 16.7688 16.7688 16.7688 17.1876 17.1876 18.7610 18.7610 18.7610 18.7610 19.5816 19.5816 19.5816 19.5816 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 0.9937 0.9937 0.0143 0.0143 0.0143 0.0143 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 0.2041 ( 4095 PWs) bands (ev): -67.6538 -67.6538 -67.6518 -67.6518 -36.5052 -36.5052 -36.4950 -36.4950 -32.0507 -32.0507 -32.0506 -32.0506 -32.0355 -32.0355 -32.0353 -32.0353 -25.9574 -25.9574 -7.5983 -7.5983 -7.5978 -7.5978 -7.0033 -7.0033 -5.5826 -5.5826 -5.5780 -5.5780 -4.6254 -4.6254 -4.6239 -4.6239 -4.6210 -4.6210 4.9530 4.9530 11.6288 11.6288 12.1344 12.1344 12.2409 12.2409 12.8586 12.8586 12.8895 12.8895 14.0012 14.0012 14.0539 14.0539 14.2795 14.2795 14.5998 14.5998 14.6790 14.6790 14.9668 14.9668 16.3850 16.3850 16.5089 16.5089 16.7819 16.7819 18.0138 18.0138 18.5791 18.5791 19.5428 19.5428 20.2834 20.2834 20.4156 20.4156 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 0.0055 0.0055 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 0.4082 ( 4128 PWs) bands (ev): -67.6534 -67.6534 -67.6522 -67.6522 -36.5031 -36.5031 -36.4972 -36.4972 -32.0477 -32.0477 -32.0474 -32.0474 -32.0391 -32.0391 -32.0386 -32.0386 -25.9560 -25.9560 -7.6023 -7.6023 -7.6005 -7.6005 -7.0085 -7.0085 -5.5971 -5.5971 -5.5841 -5.5841 -4.6237 -4.6237 -4.6159 -4.6159 -4.6065 -4.6065 5.3206 5.3206 11.1904 11.1904 12.0380 12.0380 12.2329 12.2329 13.1672 13.1672 13.2437 13.2437 13.6658 13.6658 13.8291 13.8291 13.9915 13.9915 14.0151 14.0151 14.2129 14.2129 14.3362 14.3362 16.2974 16.2974 16.6371 16.6371 16.9259 16.9259 18.8684 18.8684 19.0022 19.0022 19.8145 19.8145 20.9255 20.9255 21.7740 21.7740 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 0.9957 0.9957 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 0.0000-0.6124 ( 4092 PWs) bands (ev): -67.6528 -67.6528 -67.6528 -67.6528 -36.5002 -36.5002 -36.5002 -36.5002 -32.0438 -32.0438 -32.0432 -32.0432 -32.0432 -32.0432 -32.0428 -32.0428 -25.9552 -25.9552 -7.6037 -7.6037 -7.6016 -7.6016 -7.0113 -7.0113 -5.6038 -5.6038 -5.5870 -5.5870 -4.6221 -4.6221 -4.6117 -4.6117 -4.5990 -4.5990 5.5214 5.5214 10.9114 10.9114 12.0643 12.0643 12.2799 12.2799 13.2240 13.2240 13.5413 13.5413 13.5583 13.5583 13.5919 13.5919 13.6511 13.6511 13.9468 13.9468 14.0123 14.0123 14.2580 14.2580 16.2267 16.2267 16.5372 16.5372 17.0516 17.0516 19.0232 19.0232 19.5460 19.5460 19.5933 19.5933 20.9914 20.9914 21.1356 21.1356 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 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 0.1925-0.0680 ( 4095 PWs) bands (ev): -67.6538 -67.6538 -67.6518 -67.6518 -36.5052 -36.5052 -36.4950 -36.4950 -32.0507 -32.0507 -32.0506 -32.0506 -32.0355 -32.0355 -32.0353 -32.0353 -25.9574 -25.9574 -7.5983 -7.5983 -7.5978 -7.5978 -7.0033 -7.0033 -5.5826 -5.5826 -5.5780 -5.5780 -4.6254 -4.6254 -4.6239 -4.6239 -4.6210 -4.6210 4.9530 4.9530 11.6288 11.6288 12.1344 12.1344 12.2409 12.2409 12.8586 12.8586 12.8895 12.8895 14.0012 14.0012 14.0539 14.0539 14.2795 14.2795 14.5998 14.5998 14.6790 14.6790 14.9668 14.9668 16.3850 16.3850 16.5089 16.5089 16.7819 16.7819 18.0138 18.0138 18.5792 18.5792 19.5428 19.5428 20.2834 20.2834 20.4156 20.4156 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 0.0055 0.0055 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 0.1361 ( 4080 PWs) bands (ev): -67.6537 -67.6537 -67.6518 -67.6518 -36.5050 -36.5050 -36.4952 -36.4952 -32.0523 -32.0523 -32.0484 -32.0484 -32.0378 -32.0378 -32.0336 -32.0336 -25.9572 -25.9572 -7.5994 -7.5994 -7.5964 -7.5964 -7.0038 -7.0038 -5.5861 -5.5861 -5.5766 -5.5766 -4.6282 -4.6282 -4.6243 -4.6243 -4.6171 -4.6171 4.9994 4.9994 11.3825 11.3825 12.2189 12.2189 12.4973 12.4973 12.7321 12.7321 12.9878 12.9878 13.9529 13.9529 14.0420 14.0420 14.2157 14.2157 14.4044 14.4044 14.9190 14.9190 15.5595 15.5595 15.7824 15.7824 15.8781 15.8781 16.7021 16.7021 17.9917 17.9917 19.3275 19.3275 19.3543 19.3543 20.0585 20.0585 21.1937 21.1937 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 0.6621 0.6621 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 0.3402 ( 4099 PWs) bands (ev): -67.6535 -67.6535 -67.6521 -67.6521 -36.5035 -36.5035 -36.4968 -36.4968 -32.0516 -32.0516 -32.0448 -32.0448 -32.0418 -32.0418 -32.0346 -32.0346 -25.9560 -25.9560 -7.6010 -7.6010 -7.5980 -7.5980 -7.0075 -7.0075 -5.5956 -5.5956 -5.5813 -5.5813 -4.6253 -4.6253 -4.6208 -4.6208 -4.6107 -4.6107 5.2727 5.2727 11.1186 11.1186 12.2051 12.2051 12.5165 12.5165 12.9744 12.9744 13.2716 13.2716 13.5113 13.5113 13.9264 13.9264 14.0282 14.0282 14.1607 14.1607 14.4731 14.4731 14.5855 14.5855 15.7633 15.7633 16.0634 16.0634 17.4503 17.4503 18.0993 18.0993 19.1548 19.1548 20.0571 20.0571 20.6577 20.6577 21.2201 21.2201 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 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 0.1925-0.6804 ( 4094 PWs) bands (ev): -67.6530 -67.6530 -67.6526 -67.6526 -36.5011 -36.5011 -36.4992 -36.4992 -32.0487 -32.0487 -32.0459 -32.0459 -32.0407 -32.0407 -32.0378 -32.0378 -25.9550 -25.9550 -7.6017 -7.6017 -7.6000 -7.6000 -7.0111 -7.0111 -5.6012 -5.6012 -5.5870 -5.5870 -4.6228 -4.6228 -4.6149 -4.6149 -4.6060 -4.6060 5.5088 5.5088 11.1001 11.1001 12.0490 12.0490 12.4084 12.4084 13.1418 13.1418 13.3156 13.3156 13.4596 13.4596 13.7500 13.7500 13.7924 13.7924 13.9913 13.9913 14.0808 14.0808 14.2971 14.2971 15.8220 15.8220 16.1302 16.1302 17.7147 17.7147 18.7051 18.7051 19.4611 19.4611 19.5217 19.5217 20.4206 20.4206 20.7129 20.7129 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 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 0.1925-0.4763 ( 4106 PWs) bands (ev): -67.6531 -67.6531 -67.6525 -67.6525 -36.5019 -36.5019 -36.4985 -36.4985 -32.0493 -32.0493 -32.0443 -32.0443 -32.0423 -32.0423 -32.0373 -32.0373 -25.9552 -25.9552 -7.6029 -7.6029 -7.5992 -7.5992 -7.0104 -7.0104 -5.5998 -5.5998 -5.5866 -5.5866 -4.6232 -4.6232 -4.6169 -4.6169 -4.6044 -4.6044 5.4595 5.4595 11.1607 11.1607 12.0693 12.0693 12.3327 12.3327 13.0990 13.0990 13.3971 13.3971 13.5367 13.5367 13.6301 13.6301 13.8115 13.8115 13.9594 13.9594 14.1279 14.1279 14.3434 14.3434 15.6083 15.6083 16.5349 16.5349 17.9416 17.9416 18.8842 18.8842 19.0405 19.0405 19.5590 19.5590 20.1158 20.1158 21.0767 21.0767 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 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 0.1925-0.2722 ( 4103 PWs) bands (ev): -67.6536 -67.6536 -67.6521 -67.6521 -36.5040 -36.5040 -36.4962 -36.4962 -32.0509 -32.0509 -32.0470 -32.0470 -32.0394 -32.0394 -32.0352 -32.0352 -25.9565 -25.9565 -7.6013 -7.6013 -7.5980 -7.5980 -7.0063 -7.0063 -5.5917 -5.5917 -5.5813 -5.5813 -4.6250 -4.6250 -4.6217 -4.6217 -4.6111 -4.6111 5.1777 5.1777 11.3325 11.3325 11.9956 11.9956 12.4859 12.4859 12.9057 12.9057 13.2138 13.2138 13.8307 13.8307 13.9388 13.9388 14.0308 14.0308 14.2219 14.2219 14.3088 14.3088 14.6966 14.6966 15.4611 15.4611 17.0883 17.0883 17.5570 17.5570 17.9155 17.9155 19.1504 19.1504 19.3862 19.3862 20.8088 20.8088 21.1072 21.1072 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 0.0000 0.0000 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 0.3849-0.1361 ( 4128 PWs) bands (ev): -67.6534 -67.6534 -67.6522 -67.6522 -36.5031 -36.5031 -36.4972 -36.4972 -32.0477 -32.0477 -32.0474 -32.0474 -32.0391 -32.0391 -32.0386 -32.0386 -25.9560 -25.9560 -7.6023 -7.6023 -7.6005 -7.6005 -7.0085 -7.0085 -5.5971 -5.5971 -5.5841 -5.5841 -4.6237 -4.6237 -4.6159 -4.6159 -4.6065 -4.6065 5.3206 5.3206 11.1904 11.1904 12.0380 12.0380 12.2329 12.2329 13.1672 13.1672 13.2437 13.2437 13.6658 13.6658 13.8291 13.8291 13.9915 13.9915 14.0151 14.0151 14.2129 14.2129 14.3362 14.3362 16.2974 16.2974 16.6371 16.6371 16.9259 16.9259 18.8684 18.8684 19.0022 19.0022 19.8145 19.8145 20.9255 20.9255 21.7740 21.7740 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 0.9957 0.9957 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 0.0680 ( 4099 PWs) bands (ev): -67.6535 -67.6535 -67.6521 -67.6521 -36.5035 -36.5035 -36.4968 -36.4968 -32.0516 -32.0516 -32.0448 -32.0448 -32.0418 -32.0418 -32.0346 -32.0346 -25.9560 -25.9560 -7.6010 -7.6010 -7.5980 -7.5980 -7.0075 -7.0075 -5.5956 -5.5956 -5.5813 -5.5813 -4.6253 -4.6253 -4.6208 -4.6208 -4.6107 -4.6107 5.2727 5.2727 11.1186 11.1186 12.2051 12.2051 12.5165 12.5165 12.9744 12.9744 13.2716 13.2716 13.5113 13.5113 13.9264 13.9264 14.0282 14.0282 14.1607 14.1607 14.4731 14.4731 14.5855 14.5855 15.7633 15.7633 16.0634 16.0634 17.4503 17.4503 18.0993 18.0993 19.1548 19.1548 20.0571 20.0571 20.6577 20.6577 21.2201 21.2201 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 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 0.2722 ( 4092 PWs) bands (ev): -67.6534 -67.6534 -67.6522 -67.6522 -36.5030 -36.5030 -36.4973 -36.4973 -32.0533 -32.0533 -32.0453 -32.0453 -32.0416 -32.0416 -32.0328 -32.0328 -25.9553 -25.9553 -7.5987 -7.5987 -7.5965 -7.5965 -7.0083 -7.0083 -5.5988 -5.5988 -5.5794 -5.5794 -4.6288 -4.6288 -4.6216 -4.6216 -4.6163 -4.6163 5.3676 5.3676 10.9612 10.9612 12.5158 12.5158 12.8291 12.8291 12.9376 12.9376 13.1301 13.1301 13.3084 13.3084 13.8644 13.8644 13.9346 13.9346 14.3265 14.3265 14.8482 14.8482 14.9310 14.9310 15.2967 15.2967 15.4923 15.4923 16.6154 16.6154 18.2239 18.2239 18.8817 18.8817 20.1653 20.1653 20.3954 20.3954 20.7098 20.7098 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4110 PWs) bands (ev): -67.6531 -67.6531 -67.6525 -67.6525 -36.5018 -36.5018 -36.4986 -36.4986 -32.0525 -32.0525 -32.0481 -32.0481 -32.0389 -32.0389 -32.0338 -32.0338 -25.9546 -25.9546 -7.5982 -7.5982 -7.5967 -7.5967 -7.0106 -7.0106 -5.5998 -5.5998 -5.5836 -5.5836 -4.6258 -4.6258 -4.6212 -4.6212 -4.6185 -4.6185 5.4966 5.4966 11.1730 11.1730 12.2785 12.2785 12.7699 12.7699 13.0716 13.0716 13.1959 13.1959 13.3162 13.3162 13.6958 13.6958 13.8376 13.8376 14.1590 14.1590 14.4382 14.4382 14.4971 14.4971 15.4573 15.4573 15.5984 15.5984 16.9421 16.9421 18.8596 18.8596 19.0285 19.0285 19.5517 19.5517 19.8329 19.8329 20.2744 20.2744 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 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 0.3849-0.5443 ( 4105 PWs) bands (ev): -67.6528 -67.6528 -67.6528 -67.6528 -36.5002 -36.5002 -36.5001 -36.5001 -32.0498 -32.0498 -32.0490 -32.0490 -32.0373 -32.0373 -32.0372 -32.0372 -25.9545 -25.9545 -7.6011 -7.6011 -7.5971 -7.5971 -7.0117 -7.0117 -5.5985 -5.5985 -5.5888 -5.5888 -4.6234 -4.6234 -4.6205 -4.6205 -4.6102 -4.6102 5.5405 5.5405 11.4201 11.4201 11.9337 11.9337 12.4917 12.4917 13.0786 13.0786 13.2705 13.2705 13.4678 13.4678 13.7162 13.7162 13.8360 13.8360 14.0262 14.0262 14.1081 14.1081 14.1948 14.1948 15.4247 15.4247 16.0915 16.0915 17.4876 17.4876 19.2596 19.2596 19.3032 19.3032 19.3823 19.3823 19.9852 19.9852 20.0447 20.0447 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 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 0.3849-0.3402 ( 4106 PWs) bands (ev): -67.6531 -67.6531 -67.6525 -67.6525 -36.5019 -36.5019 -36.4985 -36.4985 -32.0493 -32.0493 -32.0443 -32.0443 -32.0423 -32.0423 -32.0373 -32.0373 -25.9552 -25.9552 -7.6029 -7.6029 -7.5992 -7.5992 -7.0104 -7.0104 -5.5998 -5.5998 -5.5866 -5.5866 -4.6232 -4.6232 -4.6169 -4.6169 -4.6044 -4.6044 5.4595 5.4595 11.1607 11.1607 12.0693 12.0693 12.3327 12.3327 13.0990 13.0990 13.3971 13.3971 13.5367 13.5367 13.6301 13.6301 13.8115 13.8115 13.9594 13.9594 14.1279 14.1279 14.3434 14.3434 15.6083 15.6083 16.5349 16.5349 17.9416 17.9416 18.8842 18.8842 19.0405 19.0405 19.5590 19.5590 20.1158 20.1158 21.0767 21.0767 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 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 0.2041 ( 4092 PWs) bands (ev): -67.6528 -67.6528 -67.6528 -67.6528 -36.5002 -36.5002 -36.5002 -36.5002 -32.0438 -32.0438 -32.0432 -32.0432 -32.0432 -32.0432 -32.0428 -32.0428 -25.9552 -25.9552 -7.6037 -7.6037 -7.6016 -7.6016 -7.0113 -7.0113 -5.6038 -5.6038 -5.5870 -5.5870 -4.6221 -4.6221 -4.6117 -4.6117 -4.5990 -4.5990 5.5214 5.5214 10.9114 10.9114 12.0643 12.0643 12.2799 12.2799 13.2240 13.2240 13.5413 13.5413 13.5583 13.5583 13.5919 13.5919 13.6511 13.6511 13.9468 13.9468 14.0123 14.0123 14.2580 14.2580 16.2267 16.2267 16.5372 16.5372 17.0516 17.0516 19.0232 19.0232 19.5460 19.5460 19.5933 19.5933 20.9914 20.9914 21.1356 21.1356 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 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 0.4082 ( 4094 PWs) bands (ev): -67.6530 -67.6530 -67.6526 -67.6526 -36.5011 -36.5011 -36.4992 -36.4992 -32.0487 -32.0487 -32.0459 -32.0459 -32.0407 -32.0407 -32.0378 -32.0378 -25.9550 -25.9550 -7.6017 -7.6017 -7.6000 -7.6000 -7.0111 -7.0111 -5.6012 -5.6012 -5.5870 -5.5870 -4.6228 -4.6228 -4.6149 -4.6149 -4.6060 -4.6060 5.5088 5.5088 11.1001 11.1001 12.0490 12.0490 12.4084 12.4084 13.1418 13.1418 13.3156 13.3156 13.4596 13.4596 13.7500 13.7500 13.7924 13.7924 13.9913 13.9913 14.0808 14.0808 14.2971 14.2971 15.8220 15.8220 16.1302 16.1302 17.7147 17.7147 18.7051 18.7051 19.4611 19.4611 19.5217 19.5217 20.4206 20.4206 20.7129 20.7129 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 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 0.6124 ( 4110 PWs) bands (ev): -67.6531 -67.6531 -67.6525 -67.6525 -36.5018 -36.5018 -36.4986 -36.4986 -32.0525 -32.0525 -32.0481 -32.0481 -32.0389 -32.0389 -32.0338 -32.0338 -25.9546 -25.9546 -7.5982 -7.5982 -7.5967 -7.5967 -7.0106 -7.0106 -5.5998 -5.5998 -5.5836 -5.5836 -4.6258 -4.6258 -4.6212 -4.6212 -4.6185 -4.6185 5.4966 5.4966 11.1730 11.1730 12.2785 12.2785 12.7699 12.7699 13.0716 13.0716 13.1959 13.1959 13.3162 13.3162 13.6958 13.6958 13.8376 13.8376 14.1590 14.1590 14.4382 14.4382 14.4971 14.4971 15.4573 15.4573 15.5984 15.5984 16.9421 16.9421 18.8596 18.8596 19.0285 19.0285 19.5517 19.5517 19.8329 19.8329 20.2744 20.2744 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 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 = 0.0000-0.5774-0.4082 ( 4088 PWs) bands (ev): -67.6532 -67.6532 -67.6524 -67.6524 -36.5021 -36.5021 -36.4983 -36.4983 -32.0538 -32.0538 -32.0490 -32.0490 -32.0382 -32.0382 -32.0323 -32.0323 -25.9543 -25.9543 -7.5964 -7.5964 -7.5946 -7.5946 -7.0103 -7.0103 -5.6005 -5.6005 -5.5805 -5.5805 -4.6291 -4.6291 -4.6261 -4.6261 -4.6205 -4.6205 5.4948 5.4948 11.1761 11.1761 12.6538 12.6538 12.7381 12.7381 13.0208 13.0208 13.1144 13.1144 13.3445 13.3445 13.5083 13.5083 13.6439 13.6439 14.3394 14.3394 14.7786 14.7786 14.9238 14.9238 15.2880 15.2880 15.3763 15.3763 16.5649 16.5649 18.2782 18.2782 18.6339 18.6339 19.6915 19.6915 19.7685 19.7685 20.2561 20.2561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4099 PWs) bands (ev): -67.6535 -67.6535 -67.6521 -67.6521 -36.5035 -36.5035 -36.4968 -36.4968 -32.0516 -32.0516 -32.0448 -32.0448 -32.0418 -32.0418 -32.0346 -32.0346 -25.9560 -25.9560 -7.6010 -7.6010 -7.5980 -7.5980 -7.0075 -7.0075 -5.5956 -5.5956 -5.5813 -5.5813 -4.6253 -4.6253 -4.6208 -4.6208 -4.6107 -4.6107 5.2727 5.2727 11.1186 11.1186 12.2051 12.2051 12.5165 12.5165 12.9744 12.9744 13.2716 13.2716 13.5113 13.5113 13.9264 13.9264 14.0282 14.0282 14.1607 14.1607 14.4731 14.4731 14.5855 14.5855 15.7633 15.7633 16.0634 16.0634 17.4503 17.4503 18.0993 18.0993 19.1548 19.1548 20.0571 20.0571 20.6577 20.6577 21.2201 21.2201 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 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 ( 4103 PWs) bands (ev): -67.6536 -67.6536 -67.6521 -67.6521 -36.5040 -36.5040 -36.4962 -36.4962 -32.0509 -32.0509 -32.0470 -32.0470 -32.0394 -32.0394 -32.0352 -32.0352 -25.9565 -25.9565 -7.6013 -7.6013 -7.5980 -7.5980 -7.0063 -7.0063 -5.5917 -5.5917 -5.5813 -5.5813 -4.6250 -4.6250 -4.6217 -4.6217 -4.6111 -4.6111 5.1777 5.1777 11.3325 11.3325 11.9956 11.9956 12.4859 12.4859 12.9057 12.9057 13.2138 13.2138 13.8307 13.8307 13.9388 13.9388 14.0308 14.0308 14.2219 14.2219 14.3088 14.3088 14.6966 14.6966 15.4611 15.4611 17.0883 17.0883 17.5570 17.5570 17.9155 17.9155 19.1504 19.1504 19.3862 19.3862 20.8088 20.8088 21.1072 21.1072 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 0.0000 0.0000 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 0.2887-0.8165 ( 4112 PWs) bands (ev): -67.6532 -67.6532 -67.6524 -67.6524 -36.5021 -36.5021 -36.4982 -36.4982 -32.0514 -32.0514 -32.0459 -32.0459 -32.0409 -32.0409 -32.0350 -32.0350 -25.9550 -25.9550 -7.6010 -7.6010 -7.5977 -7.5977 -7.0101 -7.0101 -5.5990 -5.5990 -5.5850 -5.5850 -4.6249 -4.6249 -4.6199 -4.6199 -4.6106 -4.6106 5.4544 5.4544 11.1470 11.1470 12.1965 12.1965 12.5627 12.5627 13.0549 13.0549 13.3119 13.3119 13.3703 13.3703 13.7724 13.7724 13.8838 13.8838 13.9925 13.9925 14.2882 14.2882 14.4568 14.4568 15.4126 15.4126 16.0174 16.0174 17.7051 17.7051 18.6076 18.6076 19.3139 19.3139 19.4165 19.4165 19.9921 19.9921 21.0002 21.0002 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 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 0.2887-0.6124 ( 4110 PWs) bands (ev): -67.6528 -67.6528 -67.6528 -67.6528 -36.5002 -36.5002 -36.5001 -36.5001 -32.0497 -32.0497 -32.0490 -32.0490 -32.0373 -32.0373 -32.0372 -32.0372 -25.9545 -25.9545 -7.6011 -7.6011 -7.5971 -7.5971 -7.0117 -7.0117 -5.5985 -5.5985 -5.5889 -5.5889 -4.6238 -4.6238 -4.6199 -4.6199 -4.6105 -4.6105 5.5411 5.5411 11.3620 11.3620 11.9242 11.9242 12.5761 12.5761 13.1249 13.1249 13.3234 13.3234 13.3890 13.3890 13.7447 13.7447 13.8096 13.8096 14.0297 14.0297 14.1075 14.1075 14.2365 14.2365 15.5164 15.5164 15.7413 15.7413 18.0911 18.0911 18.3062 18.3062 19.3887 19.3887 19.4661 19.4661 19.8800 19.8800 20.7065 20.7065 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 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 = 0.1667-0.6736 0.1361 ( 4094 PWs) bands (ev): -67.6530 -67.6530 -67.6526 -67.6526 -36.5011 -36.5011 -36.4992 -36.4992 -32.0487 -32.0487 -32.0459 -32.0459 -32.0407 -32.0407 -32.0378 -32.0378 -25.9550 -25.9550 -7.6017 -7.6017 -7.6000 -7.6000 -7.0111 -7.0111 -5.6012 -5.6012 -5.5870 -5.5870 -4.6228 -4.6228 -4.6149 -4.6149 -4.6060 -4.6060 5.5088 5.5088 11.1001 11.1001 12.0490 12.0490 12.4084 12.4084 13.1418 13.1418 13.3156 13.3156 13.4596 13.4596 13.7500 13.7500 13.7924 13.7924 13.9913 13.9913 14.0808 14.0808 14.2971 14.2971 15.8220 15.8220 16.1302 16.1302 17.7147 17.7147 18.7051 18.7051 19.4611 19.4611 19.5217 19.5217 20.4206 20.4206 20.7129 20.7129 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 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 = 0.1667-0.6736 0.3402 ( 4106 PWs) bands (ev): -67.6531 -67.6531 -67.6525 -67.6525 -36.5019 -36.5019 -36.4985 -36.4985 -32.0493 -32.0493 -32.0443 -32.0443 -32.0423 -32.0423 -32.0373 -32.0373 -25.9552 -25.9552 -7.6029 -7.6029 -7.5992 -7.5992 -7.0104 -7.0104 -5.5998 -5.5998 -5.5866 -5.5866 -4.6232 -4.6232 -4.6169 -4.6169 -4.6044 -4.6044 5.4595 5.4595 11.1607 11.1607 12.0693 12.0693 12.3327 12.3327 13.0990 13.0990 13.3971 13.3971 13.5367 13.5367 13.6301 13.6301 13.8115 13.8115 13.9594 13.9594 14.1279 14.1279 14.3434 14.3434 15.6083 15.6083 16.5349 16.5349 17.9416 17.9416 18.8842 18.8842 19.0405 19.0405 19.5590 19.5590 20.1158 20.1158 21.0767 21.0767 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 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 = 0.1667-0.6736 0.5443 ( 4112 PWs) bands (ev): -67.6532 -67.6532 -67.6524 -67.6524 -36.5021 -36.5021 -36.4982 -36.4982 -32.0514 -32.0514 -32.0459 -32.0459 -32.0409 -32.0409 -32.0350 -32.0350 -25.9550 -25.9550 -7.6010 -7.6010 -7.5977 -7.5977 -7.0101 -7.0101 -5.5990 -5.5990 -5.5850 -5.5850 -4.6249 -4.6249 -4.6199 -4.6199 -4.6106 -4.6106 5.4544 5.4544 11.1470 11.1470 12.1965 12.1965 12.5627 12.5627 13.0549 13.0549 13.3119 13.3119 13.3703 13.3703 13.7724 13.7724 13.8838 13.8838 13.9925 13.9925 14.2882 14.2882 14.4568 14.4568 15.4126 15.4126 16.0174 16.0174 17.7051 17.7051 18.6076 18.6076 19.3139 19.3139 19.4165 19.4165 19.9921 19.9921 21.0002 21.0002 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 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 = 0.1667-0.6736-0.4763 ( 4110 PWs) bands (ev): -67.6531 -67.6531 -67.6525 -67.6525 -36.5018 -36.5018 -36.4986 -36.4986 -32.0525 -32.0525 -32.0481 -32.0481 -32.0389 -32.0389 -32.0338 -32.0338 -25.9546 -25.9546 -7.5982 -7.5982 -7.5967 -7.5967 -7.0106 -7.0106 -5.5998 -5.5998 -5.5836 -5.5836 -4.6258 -4.6258 -4.6212 -4.6212 -4.6185 -4.6185 5.4966 5.4966 11.1730 11.1730 12.2785 12.2785 12.7699 12.7699 13.0716 13.0716 13.1959 13.1959 13.3162 13.3162 13.6958 13.6958 13.8376 13.8376 14.1590 14.1590 14.4382 14.4382 14.4971 14.4971 15.4573 15.4573 15.5984 15.5984 16.9421 16.9421 18.8596 18.8596 19.0285 19.0285 19.5517 19.5517 19.8329 19.8329 20.2744 20.2744 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 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 = 0.1667-0.6736-0.2722 ( 4110 PWs) bands (ev): -67.6530 -67.6530 -67.6526 -67.6526 -36.5011 -36.5011 -36.4993 -36.4993 -32.0519 -32.0519 -32.0494 -32.0494 -32.0376 -32.0376 -32.0346 -32.0346 -25.9543 -25.9543 -7.5995 -7.5995 -7.5953 -7.5953 -7.0114 -7.0114 -5.5984 -5.5984 -5.5866 -5.5866 -4.6267 -4.6267 -4.6225 -4.6225 -4.6158 -4.6158 5.5350 5.5350 11.3514 11.3514 12.0512 12.0512 12.7978 12.7978 13.1437 13.1437 13.2484 13.2484 13.4493 13.4493 13.6853 13.6853 13.7404 13.7404 14.1041 14.1041 14.2079 14.2079 14.3952 14.3952 15.3863 15.3863 15.4045 15.4045 17.3941 17.3941 18.8385 18.8385 18.9362 18.9362 19.4786 19.4786 19.8433 19.8433 20.3177 20.3177 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 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 = 0.1667-0.6736-0.0680 ( 4110 PWs) bands (ev): -67.6528 -67.6528 -67.6528 -67.6528 -36.5002 -36.5002 -36.5001 -36.5001 -32.0497 -32.0497 -32.0490 -32.0490 -32.0373 -32.0373 -32.0372 -32.0372 -25.9545 -25.9545 -7.6011 -7.6011 -7.5971 -7.5971 -7.0117 -7.0117 -5.5985 -5.5985 -5.5889 -5.5889 -4.6238 -4.6238 -4.6199 -4.6199 -4.6105 -4.6105 5.5411 5.5411 11.3620 11.3620 11.9242 11.9242 12.5761 12.5761 13.1249 13.1249 13.3234 13.3234 13.3890 13.3890 13.7447 13.7447 13.8096 13.8096 14.0297 14.0297 14.1075 14.1075 14.2365 14.2365 15.5164 15.5164 15.7413 15.7413 18.0911 18.0911 18.3062 18.3062 19.3887 19.3887 19.4661 19.4661 19.8800 19.8800 20.7065 20.7065 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 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 ( 4105 PWs) bands (ev): -67.6528 -67.6528 -67.6528 -67.6528 -36.5002 -36.5002 -36.5001 -36.5001 -32.0498 -32.0498 -32.0490 -32.0490 -32.0373 -32.0373 -32.0372 -32.0372 -25.9545 -25.9545 -7.6011 -7.6011 -7.5971 -7.5971 -7.0117 -7.0117 -5.5985 -5.5985 -5.5888 -5.5888 -4.6234 -4.6234 -4.6205 -4.6205 -4.6102 -4.6102 5.5405 5.5405 11.4201 11.4201 11.9337 11.9337 12.4917 12.4917 13.0786 13.0786 13.2705 13.2705 13.4678 13.4678 13.7162 13.7162 13.8360 13.8360 14.0262 14.0262 14.1081 14.1081 14.1948 14.1948 15.4247 15.4247 16.0915 16.0915 17.4876 17.4876 19.2596 19.2596 19.3032 19.3032 19.3823 19.3823 19.9852 19.9852 20.0447 20.0447 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 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 0.2041 ( 4110 PWs) bands (ev): -67.6528 -67.6528 -67.6528 -67.6528 -36.5002 -36.5002 -36.5001 -36.5001 -32.0497 -32.0497 -32.0490 -32.0490 -32.0373 -32.0373 -32.0372 -32.0372 -25.9545 -25.9545 -7.6011 -7.6011 -7.5971 -7.5971 -7.0117 -7.0117 -5.5985 -5.5985 -5.5889 -5.5889 -4.6238 -4.6238 -4.6199 -4.6199 -4.6105 -4.6105 5.5411 5.5411 11.3620 11.3620 11.9242 11.9242 12.5761 12.5761 13.1249 13.1249 13.3234 13.3234 13.3890 13.3890 13.7447 13.7447 13.8096 13.8096 14.0297 14.0297 14.1075 14.1075 14.2365 14.2365 15.5164 15.5164 15.7413 15.7413 18.0911 18.0911 18.3062 18.3062 19.3887 19.3887 19.4661 19.4661 19.8800 19.8800 20.7065 20.7065 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 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 16.7113 ev ! total energy = -757.46814176 Ry Harris-Foulkes estimate = -757.46814176 Ry estimated scf accuracy < 8.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -259.71905504 Ry hartree contribution = 166.88338430 Ry xc contribution = -112.24614038 Ry ewald contribution = -552.38628838 Ry smearing contrib. (-TS) = -0.00004226 Ry convergence has been achieved in 10 iterations Writing output data file YBiPd2.save init_run : 2.10s CPU 2.21s WALL ( 1 calls) electrons : 58.62s CPU 59.45s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.72s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 48.14s CPU 48.86s WALL ( 10 calls) sum_band : 9.06s CPU 9.12s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 1.39s CPU 1.42s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 672 calls) cegterg : 46.55s CPU 47.20s WALL ( 320 calls) Called by sum_band: sum_band:bec : 1.47s CPU 1.42s WALL ( 320 calls) addusdens : 1.20s CPU 1.22s WALL ( 10 calls) Called by *egterg: h_psi : 31.38s CPU 31.92s WALL ( 1264 calls) s_psi : 1.82s CPU 1.84s WALL ( 1264 calls) g_psi : 0.05s CPU 0.05s WALL ( 912 calls) cdiaghg : 10.63s CPU 10.70s WALL ( 1232 calls) cegterg:over : 1.53s CPU 1.48s WALL ( 912 calls) cegterg:upda : 1.12s CPU 1.11s WALL ( 912 calls) cegterg:last : 0.36s CPU 0.43s WALL ( 320 calls) cdiaghg:chol : 0.68s CPU 0.62s WALL ( 1232 calls) cdiaghg:inve : 0.35s CPU 0.39s WALL ( 1232 calls) cdiaghg:para : 0.64s CPU 0.72s WALL ( 2464 calls) Called by h_psi: h_psi:vloc : 27.64s CPU 28.18s WALL ( 1264 calls) h_psi:vnl : 3.67s CPU 3.65s WALL ( 1264 calls) add_vuspsi : 1.91s CPU 1.89s WALL ( 1264 calls) General routines calbec : 2.35s CPU 2.32s WALL ( 1584 calls) fft : 0.16s CPU 0.14s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 30.35s CPU 31.00s WALL ( 297140 calls) interpolate : 0.04s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 9.47s CPU 10.05s WALL ( 297549 calls) PWSCF : 1m 5.45s CPU 1m 8.11s WALL This run was terminated on: 14:29:30 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=