Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:15 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 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 46 19 5 2534 653 103 Max 47 20 6 2541 679 114 Sum 1675 685 199 91323 24051 3887 bravais-lattice index = 14 lattice parameter (alat) = 7.3284 a.u. unit-cell volume = 553.9749 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 7.328357 celldm(2)= 1.000000 celldm(3)= 1.625322 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 1.625322 ) 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 0.615263 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 15.00 208.98040 Bi( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1538156), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3076313), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1538156), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3076313), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1538156), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3076313), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1538156), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3076313), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1538156), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3076313), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1538156), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3076313), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1538156), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3076313), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1538156), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3076313), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1538156), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3076313), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1538156), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3076313), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1538156), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1538156), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1538156), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1538156), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1538156), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 91323 G-vectors FFT dimensions: ( 50, 50, 81) Smooth grid: 24051 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 168, 58) NL pseudopotentials 0.14 Mb ( 84, 110) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2539) G-vector shells 0.01 Mb ( 1200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 168, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.19 Mb ( 110, 2, 58) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 47.99828, renormalised to 48.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 27.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.8 secs total energy = -405.39042714 Ry Harris-Foulkes estimate = -407.16419964 Ry estimated scf accuracy < 2.25752566 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.0 total cpu time spent up to now is 8.8 secs total energy = -405.24032623 Ry Harris-Foulkes estimate = -408.38085277 Ry estimated scf accuracy < 8.51368734 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.3 total cpu time spent up to now is 12.1 secs total energy = -406.65348395 Ry Harris-Foulkes estimate = -406.80445016 Ry estimated scf accuracy < 0.62263570 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 1.2 total cpu time spent up to now is 14.2 secs total energy = -406.69425813 Ry Harris-Foulkes estimate = -406.70749665 Ry estimated scf accuracy < 0.05239624 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 4.0 total cpu time spent up to now is 17.7 secs total energy = -406.70949380 Ry Harris-Foulkes estimate = -406.71294133 Ry estimated scf accuracy < 0.01271919 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-05, avg # of iterations = 1.5 total cpu time spent up to now is 19.9 secs total energy = -406.71020639 Ry Harris-Foulkes estimate = -406.71088315 Ry estimated scf accuracy < 0.00201495 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-06, avg # of iterations = 3.3 total cpu time spent up to now is 23.1 secs total energy = -406.71091303 Ry Harris-Foulkes estimate = -406.71095473 Ry estimated scf accuracy < 0.00022189 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 1.1 total cpu time spent up to now is 25.3 secs total energy = -406.71092312 Ry Harris-Foulkes estimate = -406.71093184 Ry estimated scf accuracy < 0.00003544 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 3.9 total cpu time spent up to now is 28.6 secs total energy = -406.71093539 Ry Harris-Foulkes estimate = -406.71093778 Ry estimated scf accuracy < 0.00001176 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 30.7 secs total energy = -406.71093546 Ry Harris-Foulkes estimate = -406.71093602 Ry estimated scf accuracy < 0.00000291 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-09, avg # of iterations = 3.6 total cpu time spent up to now is 33.5 secs total energy = -406.71093586 Ry Harris-Foulkes estimate = -406.71093590 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-10, avg # of iterations = 2.9 total cpu time spent up to now is 36.3 secs total energy = -406.71093586 Ry Harris-Foulkes estimate = -406.71093588 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 39.1 secs total energy = -406.71093587 Ry Harris-Foulkes estimate = -406.71093588 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-11, avg # of iterations = 2.7 total cpu time spent up to now is 41.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2995 PWs) bands (ev): -14.0026 -14.0026 -14.0008 -14.0008 -13.9820 -13.9820 -13.9782 -13.9782 -11.0997 -11.0997 -11.0427 -11.0427 -11.0181 -11.0181 -11.0127 -11.0127 -11.0105 -11.0105 -10.9743 -10.9743 -8.5166 -8.5166 -7.1609 -7.1609 -6.2427 -6.2427 0.8514 0.8514 2.0692 2.0692 5.7379 5.7379 6.4453 6.4453 6.6464 6.6464 7.2592 7.2592 7.4837 7.4837 8.2490 8.2490 8.3825 8.3825 8.5097 8.5097 9.4967 9.4967 11.6586 11.6586 12.6969 12.6969 13.7854 13.7854 15.1706 15.1706 15.5283 15.5283 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 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 0.1538 ( 2948 PWs) bands (ev): -14.0071 -14.0071 -13.9958 -13.9958 -13.9816 -13.9816 -13.9787 -13.9787 -11.1023 -11.1023 -11.0422 -11.0422 -11.0148 -11.0148 -11.0123 -11.0123 -11.0052 -11.0052 -10.9796 -10.9796 -8.4569 -8.4569 -7.3046 -7.3046 -6.1790 -6.1790 0.9513 0.9513 1.9939 1.9939 5.8296 5.8296 6.4644 6.4644 6.6656 6.6656 7.2372 7.2372 7.4659 7.4659 8.2921 8.2921 8.3894 8.3894 8.6644 8.6644 9.5058 9.5058 10.9741 10.9741 12.9957 12.9957 13.4875 13.4875 14.6328 14.6328 15.4506 15.4506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3076 ( 2978 PWs) bands (ev): -14.0092 -14.0092 -13.9933 -13.9933 -13.9809 -13.9809 -13.9794 -13.9794 -11.1046 -11.1046 -11.0419 -11.0419 -11.0120 -11.0120 -11.0114 -11.0114 -10.9939 -10.9939 -10.9908 -10.9908 -8.3844 -8.3844 -7.4488 -7.4488 -6.1275 -6.1275 1.0685 1.0685 1.9001 1.9001 5.9332 5.9332 6.4857 6.4857 6.6858 6.6858 7.2123 7.2123 7.4468 7.4468 8.3300 8.3300 8.3967 8.3967 8.9726 8.9726 9.3787 9.3787 10.4296 10.4296 13.0326 13.0326 13.3091 13.3091 14.3625 14.3625 15.4566 15.4566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2986 PWs) bands (ev): -14.0075 -14.0075 -13.9977 -13.9977 -13.9795 -13.9795 -13.9781 -13.9781 -11.1101 -11.1101 -11.0395 -11.0395 -11.0232 -11.0232 -11.0121 -11.0121 -11.0036 -11.0036 -10.9798 -10.9798 -8.4044 -8.4044 -7.1168 -7.1168 -6.1987 -6.1987 0.7081 0.7081 1.8041 1.8041 5.4991 5.4991 6.2754 6.2754 6.5186 6.5186 7.2726 7.2726 7.7522 7.7522 8.2619 8.2619 8.4099 8.4099 8.5643 8.5643 9.3460 9.3460 11.8225 11.8225 12.6645 12.6645 13.8289 13.8289 14.9317 14.9317 15.3236 15.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1538 ( 2990 PWs) bands (ev): -14.0102 -14.0102 -13.9943 -13.9943 -13.9791 -13.9791 -13.9787 -13.9787 -11.1113 -11.1113 -11.0411 -11.0411 -11.0183 -11.0183 -11.0101 -11.0101 -11.0023 -11.0023 -10.9836 -10.9836 -8.3471 -8.3471 -7.2463 -7.2463 -6.1467 -6.1467 0.7833 0.7833 1.7512 1.7512 5.6368 5.6368 6.3010 6.3010 6.5067 6.5067 7.2336 7.2336 7.6917 7.6917 8.2683 8.2683 8.4311 8.4311 8.7175 8.7175 9.3635 9.3635 11.2727 11.2727 12.7046 12.7046 13.7218 13.7218 14.4340 14.4340 15.6907 15.6907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3076 ( 3004 PWs) bands (ev): -14.0119 -14.0119 -13.9923 -13.9923 -13.9796 -13.9796 -13.9782 -13.9782 -11.1124 -11.1124 -11.0410 -11.0410 -11.0166 -11.0166 -11.0075 -11.0075 -10.9958 -10.9958 -10.9919 -10.9919 -8.2749 -8.2749 -7.3842 -7.3842 -6.1004 -6.1004 0.8286 0.8286 1.7380 1.7380 5.7513 5.7513 6.3785 6.3785 6.6070 6.6070 7.1156 7.1156 7.5446 7.5446 8.1837 8.1837 8.4313 8.4313 9.1160 9.1160 9.2699 9.2699 10.8129 10.8129 12.5106 12.5106 13.7204 13.7204 14.3930 14.3930 15.8347 15.8347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3006 PWs) bands (ev): -14.0120 -14.0120 -13.9957 -13.9957 -13.9801 -13.9801 -13.9739 -13.9739 -11.1293 -11.1293 -11.0552 -11.0552 -11.0264 -11.0264 -11.0131 -11.0131 -10.9912 -10.9912 -10.9749 -10.9749 -8.0977 -8.0977 -7.0242 -7.0242 -6.0982 -6.0982 0.3648 0.3648 1.1834 1.1834 5.0927 5.0927 5.8768 5.8768 6.4796 6.4796 7.0920 7.0920 7.9835 7.9835 8.1303 8.1303 8.4280 8.4280 8.8845 8.8845 9.0971 9.0971 12.0982 12.0982 12.7494 12.7494 14.0385 14.0385 14.7721 14.7721 15.5660 15.5660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1538 ( 3019 PWs) bands (ev): -14.0143 -14.0143 -13.9927 -13.9927 -13.9806 -13.9806 -13.9737 -13.9737 -11.1290 -11.1290 -11.0592 -11.0592 -11.0234 -11.0234 -11.0091 -11.0091 -10.9933 -10.9933 -10.9746 -10.9746 -8.0552 -8.0552 -7.1013 -7.1013 -6.0833 -6.0833 0.4192 0.4192 1.1230 1.1230 5.3770 5.3770 5.9569 5.9569 6.1652 6.1652 6.9841 6.9841 8.2392 8.2392 8.3509 8.3509 8.4962 8.4962 8.7380 8.7380 8.9987 8.9987 11.6739 11.6739 12.6394 12.6394 13.9970 13.9970 14.5813 14.5813 15.6534 15.6534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3076 ( 2994 PWs) bands (ev): -14.0156 -14.0156 -13.9915 -13.9915 -13.9812 -13.9812 -13.9727 -13.9727 -11.1293 -11.1293 -11.0578 -11.0578 -11.0261 -11.0261 -11.0042 -11.0042 -10.9885 -10.9885 -10.9819 -10.9819 -7.9853 -7.9853 -7.2223 -7.2223 -6.0468 -6.0468 0.2956 0.2956 1.2810 1.2810 5.5902 5.5902 6.0555 6.0555 6.2799 6.2799 6.7855 6.7855 7.7110 7.7110 8.2439 8.2439 8.5346 8.5346 9.0159 9.0159 9.2622 9.2622 11.2464 11.2464 12.5346 12.5346 14.0284 14.0284 14.6445 14.6445 15.6935 15.6935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3012 PWs) bands (ev): -14.0127 -14.0127 -13.9975 -13.9975 -13.9801 -13.9801 -13.9711 -13.9711 -11.1428 -11.1428 -11.0873 -11.0873 -11.0228 -11.0228 -11.0132 -11.0132 -10.9839 -10.9839 -10.9588 -10.9588 -7.6952 -7.6952 -6.9936 -6.9936 -6.0068 -6.0068 0.0721 0.0721 0.5286 0.5286 4.7994 4.7994 5.5393 5.5393 6.5251 6.5251 6.9655 6.9655 7.6935 7.6935 8.0028 8.0028 8.4235 8.4235 8.5168 8.5168 9.7367 9.7367 12.3173 12.3173 12.9625 12.9625 14.3931 14.3931 15.0043 15.0043 15.7993 15.7993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1538 ( 3011 PWs) bands (ev): -14.0146 -14.0146 -13.9955 -13.9955 -13.9814 -13.9814 -13.9695 -13.9695 -11.1405 -11.1405 -11.0941 -11.0941 -11.0241 -11.0241 -11.0047 -11.0047 -10.9841 -10.9841 -10.9597 -10.9597 -7.6870 -7.6870 -6.9903 -6.9903 -6.0327 -6.0327 0.0471 0.0471 0.5166 0.5166 5.1054 5.1054 5.6459 5.6459 6.1848 6.1848 6.7246 6.7246 7.8919 7.8919 8.4646 8.4646 8.5306 8.5306 8.5779 8.5779 9.3624 9.3624 11.5786 11.5786 13.1616 13.1616 14.3776 14.3776 15.0266 15.0266 15.6385 15.6385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3076 ( 3030 PWs) bands (ev): -14.0158 -14.0158 -13.9946 -13.9946 -13.9824 -13.9824 -13.9678 -13.9678 -11.1399 -11.1399 -11.0955 -11.0955 -11.0264 -11.0264 -10.9997 -10.9997 -10.9745 -10.9745 -10.9703 -10.9703 -7.6366 -7.6366 -7.0640 -7.0640 -6.0162 -6.0162 -0.1992 -0.1992 0.7628 0.7628 5.4557 5.4557 5.7105 5.7105 6.2544 6.2544 6.4684 6.4684 7.4439 7.4439 8.5052 8.5052 8.6043 8.6043 8.8517 8.8517 9.4310 9.4310 11.1160 11.1160 13.0957 13.0957 14.3587 14.3587 14.9793 14.9793 15.7421 15.7421 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 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 ( 3018 PWs) bands (ev): -14.0114 -14.0114 -14.0004 -14.0004 -13.9793 -13.9793 -13.9704 -13.9704 -11.1462 -11.1462 -11.1025 -11.1025 -11.0212 -11.0212 -11.0136 -11.0136 -10.9801 -10.9801 -10.9520 -10.9520 -7.4424 -7.4424 -7.0569 -7.0569 -5.9716 -5.9716 0.1033 0.1033 0.1066 0.1066 4.7019 4.7019 5.4178 5.4178 6.5052 6.5052 6.9810 6.9810 7.6160 7.6160 7.7394 7.7394 8.4106 8.4106 8.4876 8.4876 10.0036 10.0036 12.3092 12.3092 13.2780 13.2780 14.3504 14.3504 15.2898 15.2898 15.8470 15.8470 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 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 0.1538 ( 3022 PWs) bands (ev): -14.0130 -14.0130 -13.9992 -13.9992 -13.9812 -13.9812 -13.9679 -13.9679 -11.1433 -11.1433 -11.1090 -11.1090 -11.0251 -11.0251 -11.0025 -11.0025 -10.9797 -10.9797 -10.9547 -10.9547 -7.4496 -7.4496 -7.0354 -7.0354 -5.9918 -5.9918 -0.2462 -0.2462 0.4201 0.4201 4.9633 4.9633 5.5408 5.5408 6.3343 6.3343 6.7457 6.7457 7.4311 7.4311 8.2136 8.2136 8.5208 8.5208 8.5692 8.5692 9.7880 9.7880 11.6297 11.6297 13.3653 13.3653 14.5019 14.5019 15.0802 15.0802 15.9571 15.9571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3076 ( 3008 PWs) bands (ev): -14.0142 -14.0142 -13.9984 -13.9984 -13.9823 -13.9823 -13.9660 -13.9660 -11.1385 -11.1385 -11.1172 -11.1172 -11.0265 -11.0265 -10.9971 -10.9971 -10.9675 -10.9675 -10.9661 -10.9661 -7.4563 -7.4563 -7.0138 -7.0138 -6.0126 -6.0126 -0.3971 -0.3971 0.5345 0.5345 5.3377 5.3377 5.5959 5.5959 6.2774 6.2774 6.5726 6.5726 7.0771 7.0771 8.6211 8.6211 8.6802 8.6802 8.7684 8.7684 9.5397 9.5397 10.9529 10.9529 13.3791 13.3791 14.7220 14.7220 14.8131 14.8131 16.0489 16.0489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3006 PWs) bands (ev): -14.0114 -14.0114 -13.9955 -13.9955 -13.9806 -13.9806 -13.9743 -13.9743 -11.1254 -11.1254 -11.0437 -11.0437 -11.0281 -11.0281 -11.0133 -11.0133 -10.9923 -10.9923 -10.9815 -10.9815 -8.1943 -8.1943 -7.0469 -7.0469 -6.1275 -6.1275 0.4669 0.4669 1.3654 1.3654 5.2030 5.2030 5.9669 5.9669 6.4735 6.4735 7.0634 7.0634 8.0244 8.0244 8.1022 8.1022 8.5861 8.5861 8.8112 8.8112 9.1394 9.1394 11.9371 11.9371 12.7768 12.7768 13.8553 13.8553 14.9021 14.9021 15.4210 15.4210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1538 ( 3017 PWs) bands (ev): -14.0134 -14.0134 -13.9931 -13.9931 -13.9807 -13.9807 -13.9742 -13.9742 -11.1256 -11.1256 -11.0456 -11.0456 -11.0248 -11.0248 -11.0101 -11.0101 -10.9938 -10.9938 -10.9831 -10.9831 -8.1400 -8.1400 -7.1558 -7.1558 -6.0911 -6.0911 0.4615 0.4615 1.3902 1.3902 5.3867 5.3867 5.9624 5.9624 6.5594 6.5594 6.9635 6.9635 7.8457 7.8457 8.1888 8.1888 8.4202 8.4202 9.0155 9.0155 9.1900 9.1900 11.6627 11.6627 12.5210 12.5210 13.8749 13.8749 14.6667 14.6667 15.5973 15.5973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3076 ( 3008 PWs) bands (ev): -14.0151 -14.0151 -13.9911 -13.9911 -13.9808 -13.9808 -13.9741 -13.9741 -11.1259 -11.1259 -11.0449 -11.0449 -11.0260 -11.0260 -11.0046 -11.0046 -10.9950 -10.9950 -10.9854 -10.9854 -8.0743 -8.0743 -7.2706 -7.2706 -6.0602 -6.0602 0.4577 0.4577 1.4112 1.4112 5.6152 5.6152 6.0635 6.0635 6.4562 6.4562 6.8892 6.8892 7.7504 7.7504 8.1106 8.1106 8.4644 8.4644 9.1009 9.1009 9.2590 9.2590 11.3596 11.3596 12.3022 12.3022 13.9729 13.9729 14.4821 14.4821 15.7540 15.7540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3005 PWs) bands (ev): -14.0136 -14.0136 -13.9948 -13.9948 -13.9835 -13.9835 -13.9690 -13.9690 -11.1434 -11.1434 -11.0681 -11.0681 -11.0260 -11.0260 -11.0108 -11.0108 -10.9864 -10.9864 -10.9704 -10.9704 -7.8340 -7.8340 -6.9790 -6.9790 -6.0376 -6.0376 0.1519 0.1519 0.7484 0.7484 4.8900 4.8900 5.5707 5.5707 6.3556 6.3556 6.8334 6.8334 7.7345 7.7345 8.2665 8.2665 8.5580 8.5580 8.9142 8.9142 9.4831 9.4831 12.0807 12.0807 12.9885 12.9885 14.1948 14.1948 14.9451 14.9451 15.7301 15.7301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1538 ( 3015 PWs) bands (ev): -14.0156 -14.0156 -13.9927 -13.9927 -13.9836 -13.9836 -13.9687 -13.9687 -11.1421 -11.1421 -11.0735 -11.0735 -11.0214 -11.0214 -11.0085 -11.0085 -10.9880 -10.9880 -10.9703 -10.9703 -7.8024 -7.8024 -7.0239 -7.0239 -6.0392 -6.0392 0.1352 0.1352 0.7375 0.7375 5.1151 5.1151 5.6183 5.6183 6.3331 6.3331 6.7503 6.7503 7.7364 7.7364 8.4404 8.4404 8.5596 8.5596 8.8566 8.8566 9.3455 9.3455 11.8778 11.8778 12.7863 12.7863 14.1333 14.1333 14.9056 14.9056 15.6040 15.6040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3076 ( 3010 PWs) bands (ev): -14.0170 -14.0170 -13.9918 -13.9918 -13.9833 -13.9833 -13.9681 -13.9681 -11.1417 -11.1417 -11.0739 -11.0739 -11.0232 -11.0232 -11.0042 -11.0042 -10.9847 -10.9847 -10.9752 -10.9752 -7.7456 -7.7456 -7.1112 -7.1112 -6.0194 -6.0194 -0.0090 -0.0090 0.8771 0.8771 5.2629 5.2629 5.9651 5.9651 6.1883 6.1883 6.6695 6.6695 7.7505 7.7505 8.0532 8.0532 8.5269 8.5269 8.9534 8.9534 9.4723 9.4723 11.7041 11.7041 12.6383 12.6383 14.0787 14.0787 14.8903 14.8903 15.6002 15.6002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3019 PWs) bands (ev): -14.0125 -14.0125 -13.9982 -13.9982 -13.9845 -13.9845 -13.9655 -13.9655 -11.1530 -11.1530 -11.0886 -11.0886 -11.0266 -11.0266 -11.0078 -11.0078 -10.9842 -10.9842 -10.9583 -10.9583 -7.4668 -7.4668 -7.0182 -7.0182 -5.9835 -5.9835 0.0175 0.0175 0.2350 0.2350 4.7509 4.7509 5.2660 5.2660 6.1854 6.1854 6.6698 6.6698 7.7272 7.7272 8.2924 8.2924 8.4790 8.4790 8.7212 8.7212 9.9290 9.9290 12.3981 12.3981 13.1272 13.1272 14.4190 14.4190 15.1347 15.1347 15.8961 15.8961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1538 ( 3025 PWs) bands (ev): -14.0143 -14.0143 -13.9973 -13.9973 -13.9842 -13.9842 -13.9647 -13.9647 -11.1496 -11.1496 -11.0972 -11.0972 -11.0224 -11.0224 -11.0039 -11.0039 -10.9844 -10.9844 -10.9596 -10.9596 -7.4721 -7.4721 -6.9990 -6.9990 -6.0043 -6.0043 -0.1213 -0.1213 0.3166 0.3166 4.8490 4.8490 5.5206 5.5206 6.1057 6.1057 6.8094 6.8094 7.5123 7.5123 8.2560 8.2560 8.6056 8.6056 8.8015 8.8015 9.7118 9.7118 11.8821 11.8821 13.2774 13.2774 14.4776 14.4776 15.0040 15.0040 15.7161 15.7161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3076 ( 3026 PWs) bands (ev): -14.0157 -14.0157 -13.9969 -13.9969 -13.9837 -13.9837 -13.9638 -13.9638 -11.1468 -11.1468 -11.1026 -11.1026 -11.0222 -11.0222 -11.0007 -11.0007 -10.9785 -10.9785 -10.9653 -10.9653 -7.4486 -7.4486 -7.0254 -7.0254 -6.0049 -6.0049 -0.3130 -0.3130 0.4653 0.4653 4.8942 4.8942 5.9495 5.9495 6.2523 6.2523 6.5969 6.5969 7.3305 7.3305 8.0789 8.0789 8.6689 8.6689 8.9035 8.9035 9.6065 9.6065 11.5861 11.5861 13.2179 13.2179 14.4970 14.4970 14.9252 14.9252 15.7198 15.7198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3018 PWs) bands (ev): -14.0133 -14.0133 -13.9959 -13.9959 -13.9886 -13.9886 -13.9624 -13.9624 -11.1576 -11.1576 -11.0758 -11.0758 -11.0317 -11.0317 -11.0029 -11.0029 -10.9857 -10.9857 -10.9677 -10.9677 -7.4877 -7.4877 -6.9824 -6.9824 -5.9957 -5.9957 -0.0061 -0.0061 0.3019 0.3019 4.7256 4.7256 5.3359 5.3359 5.8149 5.8149 6.4029 6.4029 7.9543 7.9543 8.3961 8.3961 8.7040 8.7040 9.1150 9.1150 9.7635 9.7635 12.2345 12.2345 13.3192 13.3192 14.4214 14.4214 14.9611 14.9611 15.6685 15.6685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1538 ( 3016 PWs) bands (ev): -14.0153 -14.0153 -13.9958 -13.9958 -13.9866 -13.9866 -13.9621 -13.9621 -11.1544 -11.1544 -11.0850 -11.0850 -11.0219 -11.0219 -11.0049 -11.0049 -10.9855 -10.9855 -10.9688 -10.9688 -7.4656 -7.4656 -7.0083 -7.0083 -5.9966 -5.9966 -0.1207 -0.1207 0.3516 0.3516 4.7233 4.7233 5.4576 5.4576 6.1640 6.1640 6.7040 6.7040 7.4380 7.4380 8.2838 8.2838 8.6500 8.6500 9.0603 9.0603 9.7211 9.7211 12.3513 12.3513 13.0080 13.0080 14.3544 14.3544 14.9572 14.9572 15.5716 15.5716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3076 ( 3034 PWs) bands (ev): -14.0169 -14.0169 -13.9957 -13.9957 -13.9849 -13.9849 -13.9619 -13.9619 -11.1513 -11.1513 -11.0910 -11.0910 -11.0166 -11.0166 -11.0060 -11.0060 -10.9847 -10.9847 -10.9698 -10.9698 -7.4406 -7.4406 -7.0372 -7.0372 -5.9974 -5.9974 -0.2069 -0.2069 0.3738 0.3738 4.6504 4.6504 6.0008 6.0008 6.3820 6.3820 6.7418 6.7418 7.4194 7.4194 7.6548 7.6548 8.5828 8.5828 9.0976 9.0976 9.6635 9.6635 12.4509 12.4509 12.7672 12.7672 14.3030 14.3030 14.9076 14.9076 15.4826 15.4826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3012 PWs) bands (ev): -14.0116 -14.0116 -13.9994 -13.9994 -13.9895 -13.9895 -13.9594 -13.9594 -11.1624 -11.1624 -11.0788 -11.0788 -11.0361 -11.0361 -10.9973 -10.9973 -10.9885 -10.9885 -10.9653 -10.9653 -7.2510 -7.2510 -7.0651 -7.0651 -5.9858 -5.9858 0.0007 0.0007 0.0544 0.0544 4.6536 4.6536 5.2957 5.2957 5.6384 5.6384 6.0451 6.0451 8.2370 8.2370 8.4489 8.4489 8.7565 8.7565 9.1378 9.1378 9.7775 9.7775 12.5822 12.5822 13.3253 13.3253 14.5009 14.5009 15.0742 15.0742 15.4548 15.4548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1538 ( 3028 PWs) bands (ev): -14.0138 -14.0138 -13.9994 -13.9994 -13.9871 -13.9871 -13.9592 -13.9592 -11.1576 -11.1576 -11.0918 -11.0918 -11.0242 -11.0242 -10.9994 -10.9994 -10.9881 -10.9881 -10.9663 -10.9663 -7.2506 -7.2506 -7.0641 -7.0641 -5.9870 -5.9870 -0.1390 -0.1390 0.1044 0.1044 4.5070 4.5070 5.6374 5.6374 5.9064 5.9064 6.4344 6.4344 7.7337 7.7337 8.1147 8.1147 8.6858 8.6858 9.2157 9.2157 9.7226 9.7226 12.5556 12.5556 13.2573 13.2573 14.4371 14.4371 15.0745 15.0745 15.4518 15.4518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3076 ( 3032 PWs) bands (ev): -14.0156 -14.0156 -13.9995 -13.9995 -13.9850 -13.9850 -13.9590 -13.9590 -11.1525 -11.1525 -11.1010 -11.1010 -11.0168 -11.0168 -11.0027 -11.0027 -10.9861 -10.9861 -10.9673 -10.9673 -7.2501 -7.2501 -7.0631 -7.0631 -5.9882 -5.9882 -0.2270 -0.2270 0.1056 0.1056 4.3899 4.3899 6.0725 6.0725 6.4381 6.4381 6.9242 6.9242 7.2241 7.2241 7.3597 7.3597 8.5570 8.5570 9.2996 9.2996 9.6549 9.6549 12.5178 12.5178 13.2156 13.2156 14.4007 14.4007 15.0052 15.0052 15.4372 15.4372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1538 ( 2990 PWs) bands (ev): -14.0099 -14.0099 -13.9949 -13.9949 -13.9798 -13.9798 -13.9777 -13.9777 -11.1112 -11.1112 -11.0405 -11.0405 -11.0194 -11.0194 -11.0087 -11.0087 -11.0030 -11.0030 -10.9840 -10.9840 -8.3446 -8.3446 -7.2519 -7.2519 -6.1428 -6.1428 0.7500 0.7500 1.7958 1.7958 5.5935 5.5935 6.3505 6.3505 6.6077 6.6077 7.1590 7.1590 7.6399 7.6399 8.1438 8.1438 8.3958 8.3958 8.8713 8.8713 9.3661 9.3661 11.2664 11.2664 12.6294 12.6294 13.7788 13.7788 14.6080 14.6080 15.7286 15.7286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1538 ( 3019 PWs) bands (ev): -14.0136 -14.0136 -13.9940 -13.9940 -13.9808 -13.9808 -13.9728 -13.9728 -11.1295 -11.1295 -11.0546 -11.0546 -11.0274 -11.0274 -11.0082 -11.0082 -10.9896 -10.9896 -10.9800 -10.9800 -8.0379 -8.0379 -7.1384 -7.1384 -6.0584 -6.0584 0.2539 0.2539 1.3312 1.3312 5.2290 5.2290 5.9987 5.9987 6.6144 6.6144 6.9612 6.9612 7.5883 7.5883 8.0149 8.0149 8.4814 8.4814 8.9254 8.9254 9.3842 9.3842 11.6924 11.6924 12.6527 12.6527 13.9555 13.9555 14.9387 14.9387 15.5241 15.5241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1538 ( 3011 PWs) bands (ev): -14.0142 -14.0142 -13.9962 -13.9962 -13.9816 -13.9816 -13.9690 -13.9690 -11.1424 -11.1424 -11.0888 -11.0888 -11.0261 -11.0261 -11.0045 -11.0045 -10.9829 -10.9829 -10.9632 -10.9632 -7.6463 -7.6463 -7.0647 -7.0647 -5.9914 -5.9914 -0.1828 -0.1828 0.7851 0.7851 5.0131 5.0131 5.6751 5.6751 6.4416 6.4416 6.9425 6.9425 7.3442 7.3442 8.0125 8.0125 8.5251 8.5251 8.6383 8.6383 9.7651 9.7651 11.8513 11.8513 12.9459 12.9459 14.3374 14.3374 15.0044 15.0044 15.9500 15.9500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1538 ( 3015 PWs) bands (ev): -14.0153 -14.0153 -13.9934 -13.9934 -13.9834 -13.9834 -13.9685 -13.9685 -11.1428 -11.1428 -11.0701 -11.0701 -11.0239 -11.0239 -11.0085 -11.0085 -10.9847 -10.9847 -10.9742 -10.9742 -7.7841 -7.7841 -7.0599 -7.0599 -6.0173 -6.0173 0.0021 0.0021 0.8956 0.8956 5.1077 5.1077 5.5338 5.5338 6.5567 6.5567 6.9032 6.9032 7.4095 7.4095 8.1900 8.1900 8.4087 8.4087 8.9761 8.9761 9.5938 9.5938 12.0306 12.0306 12.6887 12.6887 14.0656 14.0656 15.0195 15.0195 15.6478 15.6478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1538 ( 3025 PWs) bands (ev): -14.0142 -14.0142 -13.9975 -13.9975 -13.9842 -13.9842 -13.9646 -13.9646 -11.1504 -11.1504 -11.0949 -11.0949 -11.0236 -11.0236 -11.0042 -11.0042 -10.9831 -10.9831 -10.9612 -10.9612 -7.4422 -7.4422 -7.0454 -7.0454 -5.9843 -5.9843 -0.2418 -0.2418 0.4514 0.4514 4.8796 4.8796 5.3949 5.3949 6.2532 6.2532 6.9361 6.9361 7.3639 7.3639 8.0661 8.0661 8.4816 8.4816 8.9029 8.9029 9.8400 9.8400 12.0605 12.0605 13.0897 13.0897 14.4240 14.4240 15.0855 15.0855 15.8453 15.8453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2245 ev ! total energy = -406.71093587 Ry Harris-Foulkes estimate = -406.71093587 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -104.56234756 Ry hartree contribution = 84.76807183 Ry xc contribution = -86.70792068 Ry ewald contribution = -300.20873946 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Bi2O3.save init_run : 0.94s CPU 1.04s WALL ( 1 calls) electrons : 38.33s CPU 39.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.74s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 31.81s CPU 32.59s WALL ( 14 calls) sum_band : 5.65s CPU 5.77s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.07s WALL ( 15 calls) newd : 0.76s CPU 0.79s WALL ( 15 calls) mix_rho : 0.03s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 1015 calls) cegterg : 30.63s CPU 31.34s WALL ( 490 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.16s WALL ( 490 calls) addusdens : 0.56s CPU 0.58s WALL ( 14 calls) Called by *egterg: h_psi : 16.92s CPU 17.55s WALL ( 1835 calls) s_psi : 1.20s CPU 1.07s WALL ( 1835 calls) g_psi : 0.03s CPU 0.04s WALL ( 1310 calls) cdiaghg : 9.96s CPU 10.14s WALL ( 1800 calls) cegterg:over : 0.99s CPU 1.01s WALL ( 1310 calls) cegterg:upda : 0.81s CPU 0.75s WALL ( 1310 calls) cegterg:last : 0.28s CPU 0.35s WALL ( 490 calls) cdiaghg:chol : 0.56s CPU 0.58s WALL ( 1800 calls) cdiaghg:inve : 0.31s CPU 0.35s WALL ( 1800 calls) cdiaghg:para : 0.61s CPU 0.60s WALL ( 3600 calls) Called by h_psi: h_psi:vloc : 14.43s CPU 14.85s WALL ( 1835 calls) h_psi:vnl : 2.44s CPU 2.64s WALL ( 1835 calls) add_vuspsi : 1.19s CPU 1.28s WALL ( 1835 calls) General routines calbec : 1.69s CPU 1.80s WALL ( 2325 calls) fft : 0.14s CPU 0.15s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 15.52s CPU 16.07s WALL ( 335068 calls) interpolate : 0.05s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 7.73s CPU 8.24s WALL ( 335633 calls) PWSCF : 42.10s CPU 44.16s WALL This run was terminated on: 14:23:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=