Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:11:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 52 14 3511 1693 244 Max 86 53 15 3514 1713 247 Sum 6125 3777 1041 252841 122681 17697 bravais-lattice index = 14 lattice parameter (alat) = 15.4100 a.u. unit-cell volume = 2567.6422 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 15.409960 celldm(2)= 1.000000 celldm(3)= 0.701665 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.701665 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.425181 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) 16 Sym. Ops., with inversion, found (14 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3508327 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3508327 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3508327 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3508327 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3508327 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3508327 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3508327 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3508327 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3562952), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7125904), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3562952), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.7125904), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3562952), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.7125904), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 252841 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 122681 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.54 Mb ( 438, 230) NL pseudopotentials 1.47 Mb ( 219, 440) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3514) G-vector shells 0.01 Mb ( 1755) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.15 Mb ( 438, 920) Each subspace H/S matrix 0.36 Mb ( 153, 153) Each matrix 3.09 Mb ( 440, 2, 230) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 191.99176, renormalised to 192.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 74.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 15.7 secs total energy = -1597.19848408 Ry Harris-Foulkes estimate = -1601.41939677 Ry estimated scf accuracy < 5.33632560 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 4.2 total cpu time spent up to now is 31.3 secs total energy = -1595.61679713 Ry Harris-Foulkes estimate = -1603.88607048 Ry estimated scf accuracy < 23.16026080 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 3.2 total cpu time spent up to now is 45.3 secs total energy = -1599.96150849 Ry Harris-Foulkes estimate = -1600.49568554 Ry estimated scf accuracy < 1.68335028 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 2.2 total cpu time spent up to now is 54.9 secs total energy = -1600.11052427 Ry Harris-Foulkes estimate = -1600.16264863 Ry estimated scf accuracy < 0.17481992 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-05, avg # of iterations = 4.0 total cpu time spent up to now is 67.4 secs total energy = -1600.13687034 Ry Harris-Foulkes estimate = -1600.14046387 Ry estimated scf accuracy < 0.00985825 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-06, avg # of iterations = 5.4 total cpu time spent up to now is 85.1 secs total energy = -1600.13921641 Ry Harris-Foulkes estimate = -1600.14042454 Ry estimated scf accuracy < 0.00345214 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 2.0 total cpu time spent up to now is 94.4 secs total energy = -1600.13952572 Ry Harris-Foulkes estimate = -1600.13959617 Ry estimated scf accuracy < 0.00019638 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.0 total cpu time spent up to now is 108.7 secs total energy = -1600.13968022 Ry Harris-Foulkes estimate = -1600.13971547 Ry estimated scf accuracy < 0.00013792 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 117.1 secs total energy = -1600.13967682 Ry Harris-Foulkes estimate = -1600.13968768 Ry estimated scf accuracy < 0.00003052 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 3.1 total cpu time spent up to now is 128.6 secs total energy = -1600.13968889 Ry Harris-Foulkes estimate = -1600.13969025 Ry estimated scf accuracy < 0.00000650 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 1.1 total cpu time spent up to now is 137.1 secs total energy = -1600.13968852 Ry Harris-Foulkes estimate = -1600.13968913 Ry estimated scf accuracy < 0.00000206 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 148.4 secs total energy = -1600.13968906 Ry Harris-Foulkes estimate = -1600.13968908 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 3.3 total cpu time spent up to now is 159.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15365 PWs) bands (ev): -15.4744 -15.4744 -15.4079 -15.4079 -15.4078 -15.4078 -15.3469 -15.3469 -15.2561 -15.2561 -15.2531 -15.2531 -15.2504 -15.2504 -15.2478 -15.2478 -11.5517 -11.5517 -11.5481 -11.5481 -11.3811 -11.3811 -11.3744 -11.3744 -10.2366 -10.2366 -10.2275 -10.2275 -10.2248 -10.2248 -10.2152 -10.2152 -10.2081 -10.2081 -10.2074 -10.2074 -10.2054 -10.2054 -10.1888 -10.1888 -10.1718 -10.1718 -10.1691 -10.1691 -10.1330 -10.1330 -10.1207 -10.1207 -9.8163 -9.8163 -9.7498 -9.7498 -9.4840 -9.4840 -9.4663 -9.4663 -7.7513 -7.7513 -7.7264 -7.7264 -7.7237 -7.7237 -7.7063 -7.7063 -7.6936 -7.6936 -7.6908 -7.6908 -7.6685 -7.6685 -7.6631 -7.6631 -7.6506 -7.6506 -7.6496 -7.6496 -7.6448 -7.6448 -7.6188 -7.6188 -7.6108 -7.6108 -7.6050 -7.6050 -7.6007 -7.6007 -7.5832 -7.5832 -7.5762 -7.5762 -7.5627 -7.5627 -7.5490 -7.5490 -7.5392 -7.5392 -7.3259 -7.3259 -7.2486 -7.2486 -6.8798 -6.8798 -6.8728 -6.8728 -0.9264 -0.9264 -0.9030 -0.9030 -0.7434 -0.7434 -0.5781 -0.5781 -0.5443 -0.5443 -0.5366 -0.5366 0.3650 0.3650 0.8451 0.8451 1.9614 1.9614 2.0322 2.0322 2.0587 2.0587 2.1726 2.1726 2.3714 2.3714 2.5859 2.5859 2.6760 2.6760 2.6789 2.6789 2.7410 2.7410 2.7665 2.7665 2.9187 2.9187 3.0847 3.0847 3.2511 3.2511 3.3510 3.3510 3.4066 3.4066 3.4431 3.4431 3.4993 3.4993 3.5188 3.5188 3.5474 3.5474 3.5519 3.5519 3.7695 3.7695 3.8299 3.8299 3.9054 3.9054 4.3478 4.3478 4.3499 4.3499 4.6152 4.6152 4.6646 4.6646 5.0572 5.0572 5.1677 5.1677 5.5109 5.5109 5.6293 5.6293 5.7186 5.7186 5.7233 5.7233 5.7649 5.7649 5.8143 5.8143 5.9373 5.9373 9.0680 9.0680 9.4318 9.4318 9.4751 9.4751 9.9679 9.9679 10.2154 10.2154 10.8602 10.8602 10.9348 10.9348 11.1141 11.1141 11.7515 11.7515 11.9628 11.9628 12.1605 12.1605 12.4298 12.4298 12.6162 12.6162 12.6956 12.6956 12.9294 12.9294 13.0417 13.0417 13.2368 13.2368 13.6035 13.6035 13.6589 13.6589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3563 ( 15372 PWs) bands (ev): -15.4427 -15.4427 -15.3890 -15.3890 -15.3889 -15.3889 -15.3331 -15.3331 -15.2871 -15.2871 -15.2714 -15.2714 -15.2708 -15.2708 -15.2641 -15.2641 -11.5270 -11.5270 -11.5175 -11.5175 -11.4029 -11.4029 -11.3979 -11.3979 -10.2391 -10.2391 -10.2292 -10.2292 -10.2276 -10.2276 -10.2183 -10.2183 -10.2113 -10.2113 -10.2081 -10.2081 -10.1966 -10.1966 -10.1949 -10.1949 -10.1801 -10.1801 -10.1506 -10.1506 -10.1370 -10.1370 -10.1257 -10.1257 -9.7654 -9.7654 -9.7119 -9.7119 -9.5308 -9.5308 -9.5132 -9.5132 -7.7473 -7.7473 -7.7312 -7.7312 -7.7308 -7.7308 -7.7179 -7.7179 -7.6896 -7.6896 -7.6875 -7.6875 -7.6717 -7.6717 -7.6644 -7.6644 -7.6606 -7.6606 -7.6410 -7.6410 -7.6361 -7.6361 -7.6244 -7.6244 -7.6178 -7.6178 -7.6012 -7.6012 -7.5915 -7.5915 -7.5869 -7.5869 -7.5743 -7.5743 -7.5655 -7.5655 -7.5493 -7.5493 -7.5417 -7.5417 -7.2719 -7.2719 -7.1930 -7.1930 -6.9611 -6.9611 -6.9332 -6.9332 -0.8999 -0.8999 -0.8838 -0.8838 -0.7386 -0.7386 -0.5483 -0.5483 -0.5442 -0.5442 -0.1283 -0.1283 0.0248 0.0248 0.9248 0.9248 2.0071 2.0071 2.0564 2.0564 2.1415 2.1415 2.2419 2.2419 2.5590 2.5590 2.6118 2.6118 2.6230 2.6230 2.7427 2.7427 2.7804 2.7804 2.8080 2.8080 2.8599 2.8599 3.1385 3.1385 3.1565 3.1565 3.3740 3.3740 3.3915 3.3915 3.4197 3.4197 3.4399 3.4399 3.5376 3.5376 3.5462 3.5462 3.5998 3.5998 3.7014 3.7014 3.9139 3.9139 3.9454 3.9454 4.1615 4.1615 4.1936 4.1936 4.4431 4.4431 4.6378 4.6378 4.6610 4.6610 5.0323 5.0323 5.1601 5.1601 5.4209 5.4209 5.6950 5.6950 5.7484 5.7484 5.7508 5.7508 5.9375 5.9375 6.0203 6.0203 9.2263 9.2263 9.8368 9.8368 9.9074 9.9074 10.2573 10.2573 10.2596 10.2596 10.3971 10.3971 10.6381 10.6381 10.9427 10.9427 12.0089 12.0089 12.2477 12.2477 12.3041 12.3041 12.3050 12.3050 12.6121 12.6121 12.7466 12.7466 12.8831 12.8831 12.9870 12.9870 13.2914 13.2914 13.3288 13.3288 13.5096 13.5096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7126 ( 15344 PWs) bands (ev): -15.3657 -15.3657 -15.3657 -15.3657 -15.3589 -15.3589 -15.3589 -15.3589 -15.3021 -15.3021 -15.3021 -15.3021 -15.2981 -15.2981 -15.2981 -15.2981 -11.4635 -11.4635 -11.4635 -11.4635 -11.4541 -11.4541 -11.4541 -11.4541 -10.2390 -10.2390 -10.2390 -10.2390 -10.2217 -10.2217 -10.2217 -10.2217 -10.2084 -10.2084 -10.2084 -10.2084 -10.1972 -10.1972 -10.1972 -10.1972 -10.1709 -10.1709 -10.1709 -10.1709 -10.1270 -10.1270 -10.1270 -10.1270 -9.6378 -9.6378 -9.6378 -9.6378 -9.6256 -9.6256 -9.6256 -9.6256 -7.7402 -7.7402 -7.7402 -7.7402 -7.7253 -7.7253 -7.7253 -7.7253 -7.6944 -7.6944 -7.6944 -7.6944 -7.6768 -7.6768 -7.6768 -7.6768 -7.6404 -7.6404 -7.6404 -7.6404 -7.6371 -7.6371 -7.6371 -7.6371 -7.6045 -7.6045 -7.6045 -7.6045 -7.5867 -7.5867 -7.5867 -7.5867 -7.5698 -7.5698 -7.5698 -7.5698 -7.5472 -7.5472 -7.5472 -7.5472 -7.1281 -7.1281 -7.1281 -7.1281 -7.0678 -7.0678 -7.0678 -7.0678 -0.8692 -0.8692 -0.8692 -0.8692 -0.5509 -0.5509 -0.5509 -0.5509 -0.4481 -0.4481 -0.4481 -0.4481 0.5942 0.5942 0.5942 0.5942 2.0741 2.0741 2.0741 2.0741 2.3875 2.3875 2.3875 2.3875 2.4627 2.4627 2.4627 2.4627 2.5221 2.5221 2.5221 2.5221 3.0527 3.0527 3.0527 3.0527 3.1067 3.1067 3.1067 3.1067 3.2640 3.2640 3.2640 3.2640 3.4056 3.4056 3.4056 3.4056 3.5131 3.5131 3.5131 3.5131 3.5249 3.5249 3.5249 3.5249 3.8060 3.8060 3.8060 3.8060 3.9678 3.9678 3.9678 3.9678 4.0277 4.0277 4.0277 4.0277 4.6195 4.6195 4.6195 4.6195 4.7494 4.7494 4.7494 4.7494 5.4290 5.4290 5.4290 5.4290 5.8291 5.8291 5.8291 5.8291 6.0250 6.0250 6.0250 6.0250 9.6900 9.6900 9.6900 9.6900 10.2905 10.2905 10.2905 10.2905 10.6038 10.6038 10.6038 10.6038 10.6958 10.6958 10.6958 10.6958 11.7292 11.7292 11.7292 11.7292 12.3744 12.3744 12.3744 12.3744 12.4652 12.4652 12.4652 12.4652 12.9443 12.9443 12.9443 12.9443 13.2771 13.2771 13.2771 13.2771 13.5574 13.5574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 15311 PWs) bands (ev): -15.4584 -15.4584 -15.4251 -15.4251 -15.3933 -15.3933 -15.3630 -15.3630 -15.2545 -15.2545 -15.2528 -15.2528 -15.2498 -15.2498 -15.2482 -15.2482 -11.5503 -11.5503 -11.5485 -11.5485 -11.3792 -11.3792 -11.3758 -11.3758 -10.2335 -10.2335 -10.2290 -10.2290 -10.2220 -10.2220 -10.2169 -10.2169 -10.2082 -10.2082 -10.2029 -10.2029 -10.1992 -10.1992 -10.1898 -10.1898 -10.1739 -10.1739 -10.1660 -10.1660 -10.1379 -10.1379 -10.1298 -10.1298 -9.7994 -9.7994 -9.7661 -9.7661 -9.4807 -9.4807 -9.4718 -9.4718 -7.7464 -7.7464 -7.7363 -7.7363 -7.7134 -7.7134 -7.7039 -7.7039 -7.6872 -7.6872 -7.6800 -7.6800 -7.6669 -7.6669 -7.6645 -7.6645 -7.6498 -7.6498 -7.6445 -7.6445 -7.6396 -7.6396 -7.6251 -7.6251 -7.6190 -7.6190 -7.6133 -7.6133 -7.6049 -7.6049 -7.5939 -7.5939 -7.5709 -7.5709 -7.5599 -7.5599 -7.5527 -7.5527 -7.5478 -7.5478 -7.3048 -7.3048 -7.2662 -7.2662 -6.8767 -6.8767 -6.8730 -6.8730 -0.8982 -0.8982 -0.8228 -0.8228 -0.7687 -0.7687 -0.6372 -0.6372 -0.6253 -0.6253 -0.5745 -0.5745 0.5632 0.5632 0.7698 0.7698 2.0117 2.0117 2.0398 2.0398 2.0782 2.0782 2.1270 2.1270 2.3765 2.3765 2.4576 2.4576 2.5865 2.5865 2.7020 2.7020 2.9151 2.9151 2.9245 2.9245 2.9918 2.9918 3.0523 3.0523 3.1280 3.1280 3.2949 3.2949 3.3426 3.3426 3.3544 3.3544 3.5081 3.5081 3.5417 3.5417 3.6111 3.6111 3.6514 3.6514 3.7372 3.7372 3.8052 3.8052 4.0185 4.0185 4.4046 4.4046 4.4360 4.4360 4.4846 4.4846 4.6175 4.6175 4.7303 4.7303 5.2509 5.2509 5.4686 5.4686 5.5893 5.5893 5.6252 5.6252 5.7626 5.7626 5.8364 5.8364 5.8651 5.8651 5.8944 5.8944 9.5094 9.5094 9.6279 9.6279 9.8203 9.8203 10.0523 10.0523 10.1480 10.1480 10.6027 10.6027 10.7426 10.7426 10.8913 10.8913 11.8571 11.8571 11.9311 11.9311 12.1623 12.1623 12.3029 12.3029 12.3642 12.3642 12.6387 12.6387 12.7213 12.7213 12.9928 12.9928 13.1856 13.1856 13.3135 13.3135 13.4758 13.4758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3563 ( 15337 PWs) bands (ev): -15.4292 -15.4292 -15.4023 -15.4023 -15.3753 -15.3753 -15.3475 -15.3475 -15.2832 -15.2832 -15.2753 -15.2753 -15.2691 -15.2691 -15.2657 -15.2657 -11.5241 -11.5241 -11.5194 -11.5194 -11.4013 -11.4013 -11.3988 -11.3988 -10.2356 -10.2356 -10.2305 -10.2305 -10.2250 -10.2250 -10.2180 -10.2180 -10.2071 -10.2071 -10.2037 -10.2037 -10.1997 -10.1997 -10.1893 -10.1893 -10.1768 -10.1768 -10.1588 -10.1588 -10.1406 -10.1406 -10.1345 -10.1345 -9.7518 -9.7518 -9.7251 -9.7251 -9.5272 -9.5272 -9.5184 -9.5184 -7.7440 -7.7440 -7.7350 -7.7350 -7.7184 -7.7184 -7.7110 -7.7110 -7.6902 -7.6902 -7.6850 -7.6850 -7.6704 -7.6704 -7.6656 -7.6656 -7.6563 -7.6563 -7.6389 -7.6389 -7.6369 -7.6369 -7.6248 -7.6248 -7.6176 -7.6176 -7.6057 -7.6057 -7.6011 -7.6011 -7.5939 -7.5939 -7.5709 -7.5709 -7.5685 -7.5685 -7.5551 -7.5551 -7.5496 -7.5496 -7.2495 -7.2495 -7.2104 -7.2104 -6.9524 -6.9524 -6.9385 -6.9385 -0.9606 -0.9606 -0.8492 -0.8492 -0.8064 -0.8064 -0.6334 -0.6334 -0.4280 -0.4280 -0.1973 -0.1973 0.3642 0.3642 0.7688 0.7688 2.0227 2.0227 2.0904 2.0904 2.1544 2.1544 2.2114 2.2114 2.4436 2.4436 2.5096 2.5096 2.6035 2.6035 2.7979 2.7979 2.8544 2.8544 2.8943 2.8943 2.9604 2.9604 3.0162 3.0162 3.0621 3.0621 3.2259 3.2259 3.3413 3.3413 3.4210 3.4210 3.5323 3.5323 3.5416 3.5416 3.5717 3.5717 3.6490 3.6490 3.6737 3.6737 3.8648 3.8648 4.0506 4.0506 4.1788 4.1788 4.3833 4.3833 4.4624 4.4624 4.5157 4.5157 4.5989 4.5989 5.0692 5.0692 5.1718 5.1718 5.4924 5.4924 5.5086 5.5086 5.7820 5.7820 5.8173 5.8173 5.9052 5.9052 5.9628 5.9628 9.5898 9.5898 9.9172 9.9172 9.9839 9.9839 10.2277 10.2277 10.3018 10.3018 10.3498 10.3498 10.5904 10.5904 10.7978 10.7978 11.8794 11.8794 11.9450 11.9450 12.1380 12.1380 12.2867 12.2867 12.5665 12.5665 12.6412 12.6412 12.7727 12.7727 12.9562 12.9562 13.2652 13.2652 13.3779 13.3779 13.5159 13.5159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.7126 ( 15350 PWs) bands (ev): -15.3662 -15.3662 -15.3648 -15.3648 -15.3470 -15.3470 -15.3436 -15.3436 -15.3192 -15.3192 -15.3148 -15.3148 -15.2985 -15.2985 -15.2963 -15.2963 -11.4615 -11.4615 -11.4601 -11.4601 -11.4569 -11.4569 -11.4551 -11.4551 -10.2368 -10.2368 -10.2331 -10.2331 -10.2267 -10.2267 -10.2219 -10.2219 -10.2063 -10.2063 -10.2019 -10.2019 -10.2003 -10.2003 -10.1857 -10.1857 -10.1808 -10.1808 -10.1567 -10.1567 -10.1441 -10.1441 -10.1348 -10.1348 -9.6359 -9.6359 -9.6344 -9.6344 -9.6296 -9.6296 -9.6285 -9.6285 -7.7376 -7.7376 -7.7314 -7.7314 -7.7284 -7.7284 -7.7182 -7.7182 -7.6972 -7.6972 -7.6920 -7.6920 -7.6814 -7.6814 -7.6665 -7.6665 -7.6458 -7.6458 -7.6354 -7.6354 -7.6325 -7.6325 -7.6201 -7.6201 -7.6180 -7.6180 -7.6014 -7.6014 -7.5958 -7.5958 -7.5864 -7.5864 -7.5804 -7.5804 -7.5684 -7.5684 -7.5648 -7.5648 -7.5532 -7.5532 -7.1132 -7.1132 -7.1077 -7.1077 -7.0825 -7.0825 -7.0785 -7.0785 -0.9812 -0.9812 -0.8925 -0.8925 -0.7897 -0.7897 -0.6305 -0.6305 -0.1094 -0.1094 0.0326 0.0326 0.4074 0.4074 0.4832 0.4832 2.0424 2.0424 2.1359 2.1359 2.2174 2.2174 2.3527 2.3527 2.4645 2.4645 2.5815 2.5815 2.6219 2.6219 2.6616 2.6616 2.8035 2.8035 2.8310 2.8310 2.9358 2.9358 3.1063 3.1063 3.2534 3.2534 3.3350 3.3350 3.3810 3.3810 3.3992 3.3992 3.4441 3.4441 3.4628 3.4628 3.6407 3.6407 3.6960 3.6960 3.7998 3.7998 3.8190 3.8190 3.8465 3.8465 3.9103 3.9103 4.1318 4.1318 4.3142 4.3142 4.3691 4.3691 4.5818 4.5818 5.0002 5.0002 5.0626 5.0626 5.3451 5.3451 5.5069 5.5069 5.6533 5.6533 5.8851 5.8851 5.9105 5.9105 5.9874 5.9874 9.7515 9.7515 9.7843 9.7843 10.1183 10.1183 10.3113 10.3113 10.3757 10.3757 10.5731 10.5731 10.7364 10.7364 10.8196 10.8196 11.6595 11.6595 11.9514 11.9514 12.0009 12.0009 12.3049 12.3049 12.3468 12.3468 12.6350 12.6350 12.8297 12.8297 13.0610 13.0610 13.3055 13.3055 13.5094 13.5094 13.5919 13.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 15350 PWs) bands (ev): -15.4427 -15.4427 -15.4104 -15.4104 -15.4101 -15.4101 -15.3793 -15.3793 -15.2534 -15.2534 -15.2510 -15.2510 -15.2506 -15.2506 -15.2483 -15.2483 -11.5493 -11.5493 -11.5484 -11.5484 -11.3781 -11.3781 -11.3763 -11.3763 -10.2318 -10.2318 -10.2270 -10.2270 -10.2216 -10.2216 -10.2183 -10.2183 -10.2079 -10.2079 -10.2040 -10.2040 -10.1942 -10.1942 -10.1819 -10.1819 -10.1733 -10.1733 -10.1617 -10.1617 -10.1469 -10.1469 -10.1400 -10.1400 -9.7916 -9.7916 -9.7749 -9.7749 -9.4795 -9.4795 -9.4750 -9.4750 -7.7437 -7.7437 -7.7371 -7.7371 -7.7053 -7.7053 -7.6985 -7.6985 -7.6884 -7.6884 -7.6675 -7.6675 -7.6660 -7.6660 -7.6633 -7.6633 -7.6571 -7.6571 -7.6434 -7.6434 -7.6406 -7.6406 -7.6266 -7.6266 -7.6214 -7.6214 -7.6133 -7.6133 -7.6059 -7.6059 -7.5922 -7.5922 -7.5826 -7.5826 -7.5675 -7.5675 -7.5544 -7.5544 -7.5502 -7.5502 -7.2938 -7.2938 -7.2744 -7.2744 -6.8747 -6.8747 -6.8724 -6.8724 -0.9608 -0.9608 -0.8882 -0.8882 -0.7283 -0.7283 -0.6866 -0.6866 -0.5475 -0.5475 -0.5292 -0.5292 0.6479 0.6479 0.7436 0.7436 1.9831 1.9831 2.0197 2.0197 2.1564 2.1564 2.1930 2.1930 2.4319 2.4319 2.4804 2.4804 2.5950 2.5950 2.6202 2.6202 2.7647 2.7647 2.9350 2.9350 2.9940 2.9940 3.0160 3.0160 3.1042 3.1042 3.1821 3.1821 3.3830 3.3830 3.4169 3.4169 3.4708 3.4708 3.5868 3.5868 3.6165 3.6165 3.6827 3.6827 3.7382 3.7382 3.9501 3.9501 3.9959 3.9959 4.3859 4.3859 4.4139 4.4139 4.4841 4.4841 4.6144 4.6144 4.7271 4.7271 5.1523 5.1523 5.3109 5.3109 5.5801 5.5801 5.5991 5.5991 5.6773 5.6773 5.6955 5.6955 6.0549 6.0549 6.0812 6.0812 9.5994 9.5994 9.7499 9.7499 10.0649 10.0649 10.1387 10.1387 10.3964 10.3964 10.6548 10.6548 10.7625 10.7625 10.9338 10.9338 11.6484 11.6484 11.7452 11.7452 11.7756 11.7756 12.0694 12.0694 12.3659 12.3659 12.4749 12.4749 12.5600 12.5600 12.8026 12.8026 13.1695 13.1695 13.2624 13.2624 13.4015 13.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3563 ( 15303 PWs) bands (ev): -15.4157 -15.4157 -15.3894 -15.3894 -15.3881 -15.3881 -15.3614 -15.3614 -15.2800 -15.2800 -15.2743 -15.2743 -15.2714 -15.2714 -15.2680 -15.2680 -11.5224 -11.5224 -11.5201 -11.5201 -11.4004 -11.4004 -11.3991 -11.3991 -10.2319 -10.2319 -10.2289 -10.2289 -10.2229 -10.2229 -10.2199 -10.2199 -10.2072 -10.2072 -10.2057 -10.2057 -10.1917 -10.1917 -10.1838 -10.1838 -10.1733 -10.1733 -10.1612 -10.1612 -10.1484 -10.1484 -10.1443 -10.1443 -9.7457 -9.7457 -9.7323 -9.7323 -9.5258 -9.5258 -9.5214 -9.5214 -7.7418 -7.7418 -7.7360 -7.7360 -7.7120 -7.7120 -7.7064 -7.7064 -7.6865 -7.6865 -7.6748 -7.6748 -7.6705 -7.6705 -7.6660 -7.6660 -7.6547 -7.6547 -7.6422 -7.6422 -7.6367 -7.6367 -7.6253 -7.6253 -7.6171 -7.6171 -7.6084 -7.6084 -7.6031 -7.6031 -7.5935 -7.5935 -7.5843 -7.5843 -7.5718 -7.5718 -7.5596 -7.5596 -7.5541 -7.5541 -7.2381 -7.2381 -7.2186 -7.2186 -6.9473 -6.9473 -6.9403 -6.9403 -1.0727 -1.0727 -1.0360 -1.0360 -0.5618 -0.5618 -0.5512 -0.5512 -0.3646 -0.3646 -0.2335 -0.2335 0.4609 0.4609 0.6697 0.6697 2.0532 2.0532 2.0949 2.0949 2.2036 2.2036 2.2677 2.2677 2.4215 2.4215 2.5257 2.5257 2.5849 2.5849 2.6878 2.6878 2.7523 2.7523 2.7837 2.7837 2.8577 2.8577 2.9675 2.9675 3.1627 3.1627 3.2313 3.2313 3.4144 3.4144 3.4352 3.4352 3.4700 3.4700 3.5078 3.5078 3.5619 3.5619 3.5957 3.5957 3.7813 3.7813 3.9147 3.9147 4.1083 4.1083 4.2656 4.2656 4.4202 4.4202 4.4553 4.4553 4.5204 4.5204 4.6138 4.6138 5.1187 5.1187 5.2111 5.2111 5.4208 5.4208 5.5271 5.5271 5.5793 5.5793 5.6654 5.6654 6.0282 6.0282 6.0477 6.0477 9.7788 9.7788 9.9270 9.9270 10.0595 10.0595 10.2532 10.2532 10.3426 10.3426 10.4812 10.4812 10.5812 10.5812 10.8627 10.8627 11.6129 11.6129 11.8331 11.8331 11.9707 11.9707 12.0456 12.0456 12.3242 12.3242 12.4866 12.4866 12.8266 12.8266 12.9111 12.9111 13.3300 13.3300 13.3570 13.3570 13.5226 13.5226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.7126 ( 15320 PWs) bands (ev): -15.3581 -15.3581 -15.3573 -15.3573 -15.3414 -15.3414 -15.3397 -15.3397 -15.3231 -15.3231 -15.3215 -15.3215 -15.3053 -15.3053 -15.3045 -15.3045 -11.4603 -11.4603 -11.4595 -11.4595 -11.4567 -11.4567 -11.4552 -11.4552 -10.2343 -10.2343 -10.2304 -10.2304 -10.2218 -10.2218 -10.2208 -10.2208 -10.2057 -10.2057 -10.2027 -10.2027 -10.1957 -10.1957 -10.1886 -10.1886 -10.1718 -10.1718 -10.1648 -10.1648 -10.1491 -10.1491 -10.1437 -10.1437 -9.6365 -9.6365 -9.6355 -9.6355 -9.6296 -9.6296 -9.6289 -9.6289 -7.7330 -7.7330 -7.7288 -7.7288 -7.7279 -7.7279 -7.7183 -7.7183 -7.6894 -7.6894 -7.6809 -7.6809 -7.6755 -7.6755 -7.6728 -7.6728 -7.6454 -7.6454 -7.6414 -7.6414 -7.6267 -7.6267 -7.6203 -7.6203 -7.6146 -7.6146 -7.6131 -7.6131 -7.5956 -7.5956 -7.5866 -7.5866 -7.5828 -7.5828 -7.5746 -7.5746 -7.5733 -7.5733 -7.5610 -7.5610 -7.1069 -7.1069 -7.1049 -7.1049 -7.0826 -7.0826 -7.0804 -7.0804 -1.1291 -1.1291 -1.1248 -1.1248 -0.4507 -0.4507 -0.4500 -0.4500 0.0489 0.0489 0.0525 0.0525 0.3179 0.3179 0.3199 0.3199 2.0782 2.0782 2.1107 2.1107 2.2460 2.2460 2.3041 2.3041 2.4679 2.4679 2.4840 2.4840 2.6424 2.6424 2.6438 2.6438 2.7467 2.7467 2.7983 2.7983 3.0434 3.0434 3.0436 3.0436 3.1635 3.1635 3.1711 3.1711 3.2578 3.2578 3.2807 3.2807 3.5703 3.5703 3.6258 3.6258 3.6762 3.6762 3.6935 3.6935 3.8152 3.8152 3.8326 3.8326 3.8491 3.8491 3.8678 3.8678 4.3517 4.3517 4.3779 4.3779 4.4850 4.4850 4.5068 4.5068 5.1352 5.1352 5.1797 5.1797 5.4185 5.4185 5.4258 5.4258 5.5800 5.5800 5.5929 5.5929 5.9862 5.9862 6.0031 6.0031 9.8640 9.8640 9.8792 9.8792 10.0700 10.0700 10.0769 10.0769 10.3413 10.3413 10.3756 10.3756 10.8928 10.8928 11.0413 11.0413 11.7712 11.7712 11.8452 11.8452 12.0131 12.0131 12.1030 12.1030 12.3440 12.3440 12.4167 12.4167 12.6485 12.6485 12.8114 12.8114 13.4336 13.4336 13.5380 13.5380 13.7109 13.7111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4283 ev ! total energy = -1600.13968907 Ry Harris-Foulkes estimate = -1600.13968907 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -637.65221036 Ry hartree contribution = 448.38947439 Ry xc contribution = -365.28062288 Ry ewald contribution = -1045.59633022 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Pb2OF2.save init_run : 3.80s CPU 3.97s WALL ( 1 calls) electrons : 152.44s CPU 153.80s WALL ( 1 calls) Called by init_run: wfcinit : 3.22s CPU 3.29s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 132.90s CPU 134.02s WALL ( 13 calls) sum_band : 17.57s CPU 17.78s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.11s WALL ( 14 calls) newd : 1.77s CPU 1.82s WALL ( 14 calls) mix_rho : 0.09s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 243 calls) cegterg : 129.98s CPU 131.02s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.56s WALL ( 117 calls) addusdens : 0.87s CPU 0.89s WALL ( 13 calls) Called by *egterg: h_psi : 72.95s CPU 73.98s WALL ( 476 calls) s_psi : 9.31s CPU 9.33s WALL ( 476 calls) g_psi : 0.11s CPU 0.11s WALL ( 350 calls) cdiaghg : 33.05s CPU 33.14s WALL ( 467 calls) cegterg:over : 6.60s CPU 6.67s WALL ( 350 calls) cegterg:upda : 4.63s CPU 4.59s WALL ( 350 calls) cegterg:last : 2.11s CPU 2.11s WALL ( 117 calls) cdiaghg:chol : 1.84s CPU 1.82s WALL ( 467 calls) cdiaghg:inve : 1.47s CPU 1.48s WALL ( 467 calls) cdiaghg:para : 2.85s CPU 2.88s WALL ( 934 calls) Called by h_psi: h_psi:vloc : 57.33s CPU 58.30s WALL ( 476 calls) h_psi:vnl : 15.32s CPU 15.38s WALL ( 476 calls) add_vuspsi : 7.78s CPU 7.80s WALL ( 476 calls) General routines calbec : 10.52s CPU 10.55s WALL ( 593 calls) fft : 0.27s CPU 0.29s WALL ( 418 calls) ffts : 0.04s CPU 0.05s WALL ( 108 calls) fftw : 66.07s CPU 66.98s WALL ( 324716 calls) interpolate : 0.11s CPU 0.12s WALL ( 108 calls) Parallel routines fft_scatter : 39.91s CPU 39.99s WALL ( 325242 calls) PWSCF : 2m43.58s CPU 2m47.04s WALL This run was terminated on: 17:14: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=