Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2: 1:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 50 36 10 5630 3470 508 Max 51 37 11 5639 3503 515 Sum 3609 2619 737 405637 250969 36795 bravais-lattice index = 14 lattice parameter (alat) = 9.0316 a.u. unit-cell volume = 5764.6256 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 259.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.031567 celldm(2)= 2.150127 celldm(3)= 3.639299 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 2.150127 0.000000 ) a(3) = ( 0.000000 0.000000 3.639299 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.465089 -0.000000 ) b(3) = ( 0.000000 0.000000 0.274778 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0750633 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.8196493 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.0750633 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8196493 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.0750633 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8196493 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0750633 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.8196493 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.0915927), wk = 0.0555556 k( 3) = ( 0.0000000 0.1550296 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1550296 0.0915927), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0915927), wk = 0.1111111 k( 7) = ( 0.2500000 0.1550296 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.1550296 0.0915927), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.0915927), wk = 0.0555556 k( 11) = ( -0.5000000 0.1550296 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.1550296 0.0915927), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 405637 G-vectors FFT dimensions: ( 48, 100, 180) Smooth grid: 250969 G-vectors FFT dimensions: ( 40, 90, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.03 Mb ( 936, 212) NL pseudopotentials 4.86 Mb ( 468, 680) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5636) G-vector shells 0.02 Mb ( 2843) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.11 Mb ( 936, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 4.40 Mb ( 680, 2, 212) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 175.90353, renormalised to 176.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 13.0 secs per-process dynamical memory: 89.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 6.5 total cpu time spent up to now is 61.4 secs total energy = -1178.54552056 Ry Harris-Foulkes estimate = -1179.06786506 Ry estimated scf accuracy < 0.69622134 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 5.8 total cpu time spent up to now is 92.4 secs total energy = -1178.58119575 Ry Harris-Foulkes estimate = -1179.15588748 Ry estimated scf accuracy < 1.25495058 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 4.9 total cpu time spent up to now is 118.4 secs total energy = -1178.86266646 Ry Harris-Foulkes estimate = -1178.88440619 Ry estimated scf accuracy < 0.05170897 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 6.8 total cpu time spent up to now is 146.9 secs total energy = -1178.87211781 Ry Harris-Foulkes estimate = -1178.87477721 Ry estimated scf accuracy < 0.00585289 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 7.8 total cpu time spent up to now is 177.2 secs total energy = -1178.87349937 Ry Harris-Foulkes estimate = -1178.87404217 Ry estimated scf accuracy < 0.00130281 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-07, avg # of iterations = 2.8 total cpu time spent up to now is 198.9 secs total energy = -1178.87378256 Ry Harris-Foulkes estimate = -1178.87382531 Ry estimated scf accuracy < 0.00010065 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 219.7 secs total energy = -1178.87380505 Ry Harris-Foulkes estimate = -1178.87380851 Ry estimated scf accuracy < 0.00001009 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 241.2 secs total energy = -1178.87380785 Ry Harris-Foulkes estimate = -1178.87380771 Ry estimated scf accuracy < 0.00000032 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 3.0 total cpu time spent up to now is 267.8 secs total energy = -1178.87380797 Ry Harris-Foulkes estimate = -1178.87380797 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 291.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31371 PWs) bands (ev): -22.4142 -22.4142 -22.4141 -22.4141 -22.4139 -22.4139 -22.4138 -22.4138 -13.8967 -13.8967 -13.8967 -13.8967 -13.8959 -13.8959 -13.8959 -13.8959 -13.8860 -13.8860 -13.8860 -13.8860 -13.8848 -13.8848 -13.8848 -13.8848 -11.3547 -11.3547 -11.3543 -11.3543 -11.3450 -11.3450 -11.3449 -11.3449 -11.3395 -11.3395 -11.3395 -11.3395 -11.3392 -11.3392 -11.3392 -11.3392 -11.3149 -11.3149 -11.3149 -11.3149 -11.3115 -11.3115 -11.3115 -11.3115 -8.4105 -8.4105 -8.3735 -8.3735 -8.1245 -8.1245 -8.0004 -8.0004 -7.9559 -7.9559 -7.9509 -7.9509 -7.9415 -7.9415 -7.8825 -7.8825 -7.7584 -7.7584 -7.6928 -7.6928 -7.6675 -7.6675 -7.5607 -7.5607 -7.0891 -7.0891 -7.0885 -7.0885 -7.0410 -7.0410 -7.0187 -7.0187 -6.2289 -6.2289 -6.2275 -6.2275 -6.2233 -6.2233 -6.2164 -6.2164 -6.2163 -6.2163 -6.1996 -6.1996 -6.1628 -6.1628 -6.1558 -6.1558 -3.4445 -3.4445 -3.4162 -3.4162 -3.3497 -3.3497 -3.2495 -3.2495 0.4413 0.4413 0.6811 0.6811 1.0068 1.0068 1.0472 1.0472 1.1637 1.1637 1.1725 1.1725 1.3051 1.3051 1.4743 1.4743 1.5586 1.5586 1.6282 1.6282 1.6443 1.6443 1.7979 1.7979 1.8949 1.8949 1.9100 1.9100 1.9681 1.9681 2.1345 2.1345 2.1696 2.1696 2.1854 2.1854 2.2405 2.2405 2.3800 2.3800 2.4841 2.4841 2.4845 2.4845 2.5538 2.5538 2.6035 2.6035 2.7058 2.7058 2.7235 2.7235 2.7965 2.7965 2.8300 2.8300 2.9276 2.9276 2.9561 2.9561 3.0038 3.0038 3.0600 3.0600 3.1155 3.1155 3.2831 3.2831 3.3445 3.3445 3.5913 3.5913 5.5861 5.5861 5.6834 5.6834 5.7788 5.7788 5.8686 5.8686 6.8916 6.8916 6.9409 6.9409 7.2274 7.2274 7.2337 7.2337 7.4721 7.4721 7.5400 7.5400 7.5584 7.5584 7.5827 7.5827 7.6443 7.6443 7.9557 7.9557 8.5287 8.5288 8.6983 8.6983 8.7955 8.7956 8.8176 8.8176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0916 ( 31344 PWs) bands (ev): -22.4142 -22.4142 -22.4141 -22.4141 -22.4139 -22.4139 -22.4138 -22.4138 -13.8967 -13.8967 -13.8967 -13.8967 -13.8959 -13.8959 -13.8959 -13.8959 -13.8860 -13.8860 -13.8860 -13.8860 -13.8848 -13.8848 -13.8848 -13.8848 -11.3546 -11.3546 -11.3544 -11.3544 -11.3450 -11.3450 -11.3449 -11.3449 -11.3395 -11.3395 -11.3395 -11.3395 -11.3392 -11.3392 -11.3392 -11.3392 -11.3149 -11.3149 -11.3149 -11.3149 -11.3115 -11.3115 -11.3115 -11.3115 -8.4030 -8.4030 -8.3848 -8.3848 -8.0962 -8.0962 -8.0366 -8.0366 -7.9611 -7.9611 -7.9538 -7.9538 -7.9152 -7.9152 -7.8925 -7.8925 -7.7498 -7.7498 -7.7256 -7.7256 -7.6228 -7.6228 -7.5778 -7.5778 -7.0900 -7.0900 -7.0893 -7.0893 -7.0346 -7.0346 -7.0236 -7.0236 -6.2299 -6.2299 -6.2297 -6.2297 -6.2227 -6.2227 -6.2203 -6.2203 -6.2077 -6.2077 -6.2011 -6.2011 -6.1614 -6.1614 -6.1579 -6.1579 -3.4414 -3.4414 -3.4295 -3.4295 -3.3186 -3.3186 -3.2708 -3.2708 0.4941 0.4941 0.6137 0.6137 1.0180 1.0180 1.0466 1.0466 1.1076 1.1076 1.1950 1.1950 1.3408 1.3408 1.4712 1.4712 1.5306 1.5306 1.6150 1.6150 1.7281 1.7281 1.8240 1.8240 1.8726 1.8726 1.9008 1.9008 1.9943 1.9943 2.1075 2.1075 2.1528 2.1528 2.1901 2.1901 2.2518 2.2518 2.3457 2.3457 2.4294 2.4294 2.4800 2.4800 2.5670 2.5670 2.5912 2.5912 2.6907 2.6907 2.7175 2.7175 2.8338 2.8338 2.8752 2.8752 2.9296 2.9296 2.9782 2.9782 2.9968 2.9968 3.0165 3.0165 3.1777 3.1777 3.2538 3.2538 3.3997 3.3997 3.5290 3.5290 5.6078 5.6078 5.6596 5.6596 5.7972 5.7972 5.8444 5.8444 6.9195 6.9195 6.9713 6.9713 7.1935 7.1935 7.2267 7.2267 7.4665 7.4665 7.4801 7.4801 7.5456 7.5456 7.5534 7.5534 7.8013 7.8013 7.9372 7.9372 8.3876 8.3876 8.4896 8.4896 8.9607 8.9607 8.9876 8.9877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1550-0.0000 ( 31324 PWs) bands (ev): -22.4141 -22.4141 -22.4140 -22.4140 -22.4139 -22.4139 -22.4139 -22.4139 -13.8967 -13.8967 -13.8967 -13.8967 -13.8959 -13.8959 -13.8959 -13.8959 -13.8860 -13.8860 -13.8860 -13.8860 -13.8848 -13.8848 -13.8848 -13.8848 -11.3547 -11.3547 -11.3545 -11.3545 -11.3449 -11.3449 -11.3448 -11.3448 -11.3394 -11.3394 -11.3394 -11.3394 -11.3392 -11.3392 -11.3392 -11.3392 -11.3149 -11.3149 -11.3149 -11.3149 -11.3115 -11.3115 -11.3115 -11.3115 -8.3749 -8.3749 -8.3512 -8.3512 -8.1459 -8.1459 -8.1324 -8.1324 -8.0286 -8.0286 -8.0036 -8.0036 -7.8135 -7.8135 -7.7853 -7.7853 -7.7081 -7.7081 -7.6974 -7.6974 -7.6719 -7.6719 -7.5923 -7.5923 -7.0818 -7.0818 -7.0698 -7.0698 -7.0553 -7.0553 -7.0358 -7.0358 -6.2309 -6.2309 -6.2274 -6.2274 -6.2202 -6.2202 -6.2160 -6.2160 -6.2039 -6.2039 -6.1954 -6.1954 -6.1761 -6.1761 -6.1714 -6.1714 -3.4634 -3.4634 -3.4445 -3.4445 -3.2987 -3.2987 -3.2533 -3.2533 0.5254 0.5254 0.6739 0.6739 1.0372 1.0372 1.0757 1.0757 1.1638 1.1638 1.2030 1.2030 1.2977 1.2977 1.3620 1.3620 1.5319 1.5319 1.5663 1.5663 1.6718 1.6718 1.7307 1.7307 1.8493 1.8493 1.9663 1.9663 1.9714 1.9714 2.1102 2.1102 2.1195 2.1195 2.2025 2.2025 2.2462 2.2462 2.2985 2.2985 2.3944 2.3944 2.5090 2.5090 2.5608 2.5608 2.5970 2.5970 2.6362 2.6362 2.7282 2.7282 2.8564 2.8564 2.9280 2.9280 2.9464 2.9464 3.0074 3.0074 3.0456 3.0456 3.0818 3.0818 3.1796 3.1796 3.2353 3.2353 3.4803 3.4803 3.6144 3.6144 5.4774 5.4774 5.5772 5.5772 5.7797 5.7797 5.8432 5.8432 6.8330 6.8330 6.9747 6.9747 7.0845 7.0845 7.1794 7.1794 7.4122 7.4122 7.4556 7.4556 7.6038 7.6038 7.6174 7.6174 8.0900 8.0900 8.1858 8.1858 8.7100 8.7101 8.7246 8.7246 8.7904 8.7904 8.9049 8.9058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1550 0.0916 ( 31342 PWs) bands (ev): -22.4141 -22.4141 -22.4141 -22.4141 -22.4139 -22.4139 -22.4139 -22.4139 -13.8967 -13.8967 -13.8967 -13.8967 -13.8959 -13.8959 -13.8959 -13.8959 -13.8860 -13.8860 -13.8860 -13.8860 -13.8848 -13.8848 -13.8848 -13.8848 -11.3547 -11.3547 -11.3546 -11.3546 -11.3449 -11.3449 -11.3448 -11.3448 -11.3394 -11.3394 -11.3394 -11.3394 -11.3392 -11.3392 -11.3392 -11.3392 -11.3149 -11.3149 -11.3149 -11.3149 -11.3115 -11.3115 -11.3115 -11.3115 -8.3700 -8.3700 -8.3583 -8.3583 -8.1398 -8.1398 -8.1336 -8.1336 -8.0224 -8.0224 -8.0081 -8.0081 -7.8202 -7.8202 -7.7993 -7.7993 -7.7117 -7.7117 -7.6874 -7.6874 -7.6471 -7.6471 -7.6069 -7.6069 -7.0798 -7.0798 -7.0742 -7.0742 -7.0491 -7.0491 -7.0398 -7.0398 -6.2294 -6.2294 -6.2270 -6.2270 -6.2217 -6.2217 -6.2199 -6.2199 -6.1998 -6.1998 -6.1962 -6.1962 -6.1749 -6.1749 -6.1725 -6.1725 -3.4584 -3.4584 -3.4489 -3.4489 -3.2879 -3.2879 -3.2652 -3.2652 0.5634 0.5634 0.6386 0.6386 1.0438 1.0438 1.0619 1.0619 1.1773 1.1773 1.2053 1.2053 1.3041 1.3041 1.3586 1.3586 1.5164 1.5164 1.5328 1.5328 1.6735 1.6735 1.7211 1.7211 1.8793 1.8793 1.9418 1.9418 2.0119 2.0119 2.0891 2.0891 2.1534 2.1534 2.1961 2.1961 2.2374 2.2374 2.2706 2.2706 2.4204 2.4204 2.4704 2.4704 2.5653 2.5653 2.5792 2.5792 2.6948 2.6948 2.7289 2.7289 2.8854 2.8854 2.9315 2.9315 2.9584 2.9584 3.0017 3.0017 3.0405 3.0405 3.0622 3.0622 3.2002 3.2002 3.2384 3.2384 3.4852 3.4852 3.5572 3.5572 5.5083 5.5083 5.5600 5.5600 5.7826 5.7826 5.8169 5.8169 6.8686 6.8686 6.9403 6.9403 7.1089 7.1089 7.1552 7.1552 7.4328 7.4328 7.4493 7.4493 7.6184 7.6184 7.6625 7.6625 8.1091 8.1091 8.1567 8.1567 8.5891 8.5891 8.6349 8.6349 8.8467 8.8467 8.9154 8.9154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 31380 PWs) bands (ev): -22.4126 -22.4126 -22.4126 -22.4126 -22.4124 -22.4124 -22.4123 -22.4123 -13.8986 -13.8986 -13.8986 -13.8986 -13.8978 -13.8978 -13.8978 -13.8978 -13.8847 -13.8847 -13.8846 -13.8846 -13.8837 -13.8837 -13.8837 -13.8837 -11.3541 -11.3541 -11.3540 -11.3540 -11.3512 -11.3512 -11.3512 -11.3512 -11.3454 -11.3454 -11.3453 -11.3453 -11.3390 -11.3390 -11.3389 -11.3389 -11.3136 -11.3136 -11.3136 -11.3136 -11.3115 -11.3115 -11.3115 -11.3115 -8.2595 -8.2595 -8.2264 -8.2264 -8.0241 -8.0241 -7.9180 -7.9180 -7.8778 -7.8778 -7.8628 -7.8628 -7.8472 -7.8472 -7.8012 -7.8012 -7.7114 -7.7114 -7.6962 -7.6962 -7.6718 -7.6718 -7.6520 -7.6520 -7.0812 -7.0812 -7.0773 -7.0773 -7.0667 -7.0667 -7.0614 -7.0614 -6.2522 -6.2522 -6.2425 -6.2425 -6.2303 -6.2303 -6.2204 -6.2204 -6.2192 -6.2192 -6.2137 -6.2137 -6.1967 -6.1967 -6.1909 -6.1909 -3.6333 -3.6333 -3.6230 -3.6230 -3.4973 -3.4973 -3.4612 -3.4612 0.6204 0.6204 0.7348 0.7348 0.7797 0.7797 0.8131 0.8131 0.8289 0.8289 0.9044 0.9044 1.1279 1.1279 1.1479 1.1479 1.1992 1.1992 1.2373 1.2373 1.3440 1.3440 1.4512 1.4512 1.6253 1.6253 1.7065 1.7065 1.8680 1.8680 1.9126 1.9126 1.9987 1.9987 2.1023 2.1023 2.1792 2.1792 2.2980 2.2980 2.3847 2.3847 2.4230 2.4230 2.5164 2.5164 2.5290 2.5290 2.6437 2.6437 2.6613 2.6613 2.6881 2.6881 2.7320 2.7320 2.8030 2.8030 2.9461 2.9461 3.0230 3.0230 3.0820 3.0820 3.1645 3.1645 3.3496 3.3496 3.5642 3.5642 3.5900 3.5900 6.0055 6.0055 6.0638 6.0638 6.3268 6.3268 6.3954 6.3954 7.1017 7.1017 7.2400 7.2400 7.2695 7.2695 7.4510 7.4510 7.5461 7.5461 7.5868 7.5868 7.6724 7.6724 7.7025 7.7025 8.4958 8.4958 8.6421 8.6421 9.1285 9.1285 9.2387 9.2387 9.2483 9.2483 9.2885 9.2885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.0916 ( 31358 PWs) bands (ev): -22.4126 -22.4126 -22.4126 -22.4126 -22.4124 -22.4124 -22.4123 -22.4123 -13.8986 -13.8986 -13.8986 -13.8986 -13.8978 -13.8978 -13.8978 -13.8978 -13.8846 -13.8846 -13.8846 -13.8846 -13.8837 -13.8837 -13.8837 -13.8837 -11.3541 -11.3541 -11.3540 -11.3540 -11.3512 -11.3512 -11.3512 -11.3512 -11.3454 -11.3454 -11.3453 -11.3453 -11.3390 -11.3390 -11.3389 -11.3389 -11.3136 -11.3136 -11.3136 -11.3136 -11.3115 -11.3115 -11.3115 -11.3115 -8.2527 -8.2527 -8.2365 -8.2365 -8.0000 -8.0000 -7.9495 -7.9495 -7.8743 -7.8743 -7.8659 -7.8659 -7.8331 -7.8331 -7.8114 -7.8114 -7.7024 -7.7024 -7.6919 -7.6919 -7.6720 -7.6720 -7.6586 -7.6586 -7.0836 -7.0836 -7.0755 -7.0755 -7.0653 -7.0653 -7.0624 -7.0624 -6.2506 -6.2506 -6.2459 -6.2459 -6.2287 -6.2287 -6.2207 -6.2207 -6.2186 -6.2186 -6.2147 -6.2147 -6.1957 -6.1957 -6.1911 -6.1911 -3.6310 -3.6310 -3.6258 -3.6258 -3.4881 -3.4881 -3.4700 -3.4700 0.6323 0.6323 0.6969 0.6969 0.7565 0.7565 0.7891 0.7891 0.9034 0.9034 0.9833 0.9833 1.1076 1.1076 1.1278 1.1278 1.1849 1.1849 1.2285 1.2285 1.3648 1.3648 1.4344 1.4344 1.5532 1.5532 1.6930 1.6930 1.8305 1.8305 1.9069 1.9069 2.0652 2.0652 2.1066 2.1066 2.2329 2.2329 2.2970 2.2970 2.3761 2.3761 2.4182 2.4182 2.5271 2.5271 2.5598 2.5598 2.6202 2.6202 2.6571 2.6571 2.7044 2.7044 2.7313 2.7313 2.8113 2.8113 2.9211 2.9211 3.0243 3.0243 3.1125 3.1125 3.1828 3.1828 3.2929 3.2929 3.5128 3.5128 3.6290 3.6290 5.9812 5.9812 6.1271 6.1271 6.2431 6.2431 6.4323 6.4323 7.1239 7.1239 7.2100 7.2100 7.2242 7.2242 7.4390 7.4390 7.5003 7.5003 7.6304 7.6304 7.7522 7.7522 7.7795 7.7795 8.5181 8.5181 8.5981 8.5981 9.1583 9.1583 9.2209 9.2209 9.2706 9.2707 9.2957 9.2957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1550-0.0000 ( 31362 PWs) bands (ev): -22.4126 -22.4126 -22.4125 -22.4125 -22.4124 -22.4124 -22.4124 -22.4124 -13.8986 -13.8986 -13.8986 -13.8986 -13.8978 -13.8978 -13.8978 -13.8978 -13.8846 -13.8846 -13.8846 -13.8846 -13.8837 -13.8837 -13.8837 -13.8837 -11.3540 -11.3540 -11.3540 -11.3540 -11.3512 -11.3512 -11.3511 -11.3511 -11.3455 -11.3455 -11.3455 -11.3455 -11.3389 -11.3389 -11.3389 -11.3389 -11.3137 -11.3137 -11.3136 -11.3136 -11.3115 -11.3115 -11.3115 -11.3115 -8.2278 -8.2278 -8.2064 -8.2064 -8.0394 -8.0394 -8.0228 -8.0228 -7.9217 -7.9217 -7.9127 -7.9127 -7.7564 -7.7564 -7.7293 -7.7293 -7.7008 -7.7008 -7.6875 -7.6875 -7.6751 -7.6751 -7.6551 -7.6551 -7.0860 -7.0860 -7.0764 -7.0764 -7.0726 -7.0726 -7.0595 -7.0595 -6.2516 -6.2516 -6.2456 -6.2456 -6.2350 -6.2350 -6.2301 -6.2301 -6.2129 -6.2129 -6.2083 -6.2083 -6.1972 -6.1972 -6.1928 -6.1928 -3.6207 -3.6207 -3.6140 -3.6140 -3.4975 -3.4975 -3.4778 -3.4778 0.5980 0.5980 0.6499 0.6499 0.7276 0.7276 0.7918 0.7918 0.8518 0.8518 0.9651 0.9651 1.0428 1.0428 1.0808 1.0808 1.2778 1.2778 1.3334 1.3334 1.4040 1.4040 1.4712 1.4712 1.6515 1.6515 1.7294 1.7294 1.8938 1.8938 1.9717 1.9717 2.0329 2.0329 2.0869 2.0869 2.2493 2.2493 2.3259 2.3259 2.3620 2.3620 2.4439 2.4439 2.4915 2.4915 2.5094 2.5094 2.5915 2.5915 2.6433 2.6433 2.6809 2.6809 2.7572 2.7572 2.8680 2.8680 2.9059 2.9059 2.9756 2.9756 3.0398 3.0398 3.1329 3.1329 3.3182 3.3182 3.4199 3.4199 3.5349 3.5349 6.0401 6.0401 6.2272 6.2272 6.2958 6.2958 6.4210 6.4210 7.1702 7.1702 7.3010 7.3010 7.3865 7.3865 7.4286 7.4286 7.5328 7.5328 7.5826 7.5826 7.6799 7.6799 7.7910 7.7910 8.4992 8.4992 8.7652 8.7652 8.7953 8.7953 9.2069 9.2069 9.3359 9.3359 9.3924 9.3924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1550 0.0916 ( 31364 PWs) bands (ev): -22.4126 -22.4126 -22.4125 -22.4125 -22.4124 -22.4124 -22.4124 -22.4124 -13.8986 -13.8986 -13.8986 -13.8986 -13.8978 -13.8978 -13.8978 -13.8978 -13.8846 -13.8846 -13.8846 -13.8846 -13.8837 -13.8837 -13.8837 -13.8837 -11.3540 -11.3540 -11.3540 -11.3540 -11.3511 -11.3511 -11.3511 -11.3511 -11.3455 -11.3455 -11.3455 -11.3455 -11.3389 -11.3389 -11.3389 -11.3389 -11.3136 -11.3136 -11.3136 -11.3136 -11.3115 -11.3115 -11.3115 -11.3115 -8.2232 -8.2232 -8.2127 -8.2127 -8.0334 -8.0334 -8.0252 -8.0252 -7.9204 -7.9204 -7.9137 -7.9137 -7.7578 -7.7578 -7.7412 -7.7412 -7.6984 -7.6984 -7.6840 -7.6840 -7.6679 -7.6679 -7.6569 -7.6569 -7.0858 -7.0858 -7.0809 -7.0809 -7.0668 -7.0668 -7.0613 -7.0613 -6.2505 -6.2505 -6.2476 -6.2476 -6.2346 -6.2346 -6.2307 -6.2307 -6.2116 -6.2116 -6.2091 -6.2091 -6.1960 -6.1960 -6.1933 -6.1933 -3.6187 -3.6187 -3.6152 -3.6152 -3.4931 -3.4931 -3.4832 -3.4832 0.6129 0.6129 0.6503 0.6503 0.7312 0.7312 0.7808 0.7808 0.8673 0.8673 0.9416 0.9416 1.0470 1.0470 1.0923 1.0923 1.2746 1.2746 1.3346 1.3346 1.3983 1.3983 1.4282 1.4282 1.6434 1.6434 1.7256 1.7256 1.9181 1.9181 1.9701 1.9701 2.0572 2.0572 2.0942 2.0942 2.2582 2.2582 2.3171 2.3171 2.3836 2.3836 2.4282 2.4282 2.4886 2.4886 2.5323 2.5323 2.5577 2.5577 2.6244 2.6244 2.6924 2.6924 2.7736 2.7736 2.8607 2.8607 2.8875 2.8875 3.0074 3.0074 3.0414 3.0414 3.1737 3.1737 3.2856 3.2856 3.4320 3.4320 3.4921 3.4921 6.0800 6.0800 6.1945 6.1945 6.2884 6.2884 6.4260 6.4260 7.2158 7.2158 7.2876 7.2876 7.3618 7.3618 7.4176 7.4176 7.5046 7.5046 7.5891 7.5891 7.6994 7.6994 7.7745 7.7745 8.6091 8.6091 8.7303 8.7303 8.8715 8.8715 9.0564 9.0564 9.2882 9.2883 9.3402 9.3403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 31344 PWs) bands (ev): -22.4111 -22.4111 -22.4111 -22.4111 -22.4109 -22.4109 -22.4109 -22.4109 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -7.9587 -7.9587 -7.9587 -7.9587 -7.9500 -7.9500 -7.9500 -7.9500 -7.8084 -7.8084 -7.8084 -7.8084 -7.7377 -7.7377 -7.7377 -7.7377 -7.7119 -7.7119 -7.7119 -7.7119 -7.6915 -7.6915 -7.6915 -7.6915 -7.1146 -7.1146 -7.1146 -7.1146 -7.0628 -7.0628 -7.0628 -7.0628 -6.2833 -6.2833 -6.2833 -6.2833 -6.2366 -6.2366 -6.2366 -6.2366 -6.2251 -6.2251 -6.2251 -6.2251 -6.2102 -6.2102 -6.2102 -6.2102 -3.7777 -3.7777 -3.7777 -3.7777 -3.7397 -3.7397 -3.7397 -3.7397 0.3712 0.3712 0.3712 0.3712 0.4015 0.4015 0.4015 0.4015 0.8723 0.8723 0.8723 0.8723 1.0402 1.0402 1.0402 1.0402 1.1229 1.1229 1.1229 1.1229 1.3208 1.3208 1.3208 1.3208 1.6991 1.6991 1.6991 1.6991 1.8084 1.8084 1.8084 1.8084 2.0183 2.0183 2.0183 2.0183 2.1444 2.1444 2.1444 2.1444 2.4076 2.4076 2.4076 2.4076 2.4635 2.4635 2.4635 2.4635 2.5311 2.5311 2.5311 2.5311 2.6462 2.6462 2.6462 2.6462 2.7668 2.7668 2.7668 2.7668 2.9082 2.9082 2.9082 2.9082 2.9519 2.9519 2.9519 2.9519 3.4122 3.4122 3.4122 3.4122 6.3377 6.3377 6.3377 6.3377 6.6244 6.6244 6.6244 6.6244 7.4129 7.4129 7.4129 7.4129 7.7016 7.7016 7.7016 7.7016 7.7412 7.7412 7.7412 7.7412 7.9498 7.9498 7.9498 7.9498 8.8362 8.8362 8.8362 8.8362 8.9848 8.9848 8.9848 8.9848 9.4951 9.4951 9.4951 9.4951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0916 ( 31390 PWs) bands (ev): -22.4111 -22.4111 -22.4111 -22.4111 -22.4109 -22.4109 -22.4109 -22.4109 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -7.9619 -7.9619 -7.9615 -7.9615 -7.9470 -7.9470 -7.9464 -7.9464 -7.8086 -7.8086 -7.8072 -7.8072 -7.7416 -7.7416 -7.7385 -7.7385 -7.7114 -7.7114 -7.7094 -7.7094 -7.6915 -7.6915 -7.6915 -7.6915 -7.1146 -7.1146 -7.1145 -7.1145 -7.0629 -7.0629 -7.0628 -7.0628 -6.2834 -6.2834 -6.2830 -6.2830 -6.2390 -6.2390 -6.2362 -6.2362 -6.2246 -6.2246 -6.2213 -6.2213 -6.2120 -6.2120 -6.2110 -6.2110 -3.7753 -3.7753 -3.7753 -3.7753 -3.7422 -3.7422 -3.7422 -3.7422 0.3758 0.3758 0.3796 0.3796 0.3965 0.3965 0.4001 0.4001 0.8826 0.8826 0.9417 0.9417 0.9778 0.9778 1.0429 1.0429 1.0922 1.0922 1.1768 1.1768 1.2040 1.2040 1.3022 1.3022 1.7216 1.7216 1.7364 1.7364 1.8438 1.8438 1.8509 1.8509 1.9605 1.9605 1.9868 1.9868 2.2096 2.2096 2.2106 2.2106 2.3621 2.3621 2.3920 2.3920 2.4540 2.4540 2.4618 2.4618 2.4982 2.4982 2.5040 2.5040 2.6477 2.6477 2.6723 2.6723 2.7337 2.7337 2.7363 2.7363 2.9298 2.9298 2.9329 2.9329 3.0051 3.0051 3.0069 3.0069 3.3660 3.3660 3.3682 3.3682 6.3388 6.3388 6.3725 6.3725 6.5946 6.5946 6.6304 6.6304 7.4173 7.4173 7.4269 7.4269 7.6846 7.6846 7.7285 7.7285 7.7413 7.7413 7.7992 7.7992 7.8802 7.8802 7.9096 7.9096 8.8657 8.8657 8.8695 8.8695 9.0052 9.0052 9.0409 9.0409 9.2680 9.2680 9.2810 9.2810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1550 0.0000 ( 31410 PWs) bands (ev): -22.4110 -22.4110 -22.4110 -22.4110 -22.4109 -22.4109 -22.4109 -22.4109 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -7.9560 -7.9560 -7.9560 -7.9560 -7.9496 -7.9496 -7.9496 -7.9496 -7.7949 -7.7949 -7.7949 -7.7949 -7.7579 -7.7579 -7.7579 -7.7579 -7.7068 -7.7068 -7.7068 -7.7068 -7.6964 -7.6964 -7.6964 -7.6964 -7.1002 -7.1002 -7.1002 -7.1002 -7.0743 -7.0743 -7.0743 -7.0743 -6.2681 -6.2681 -6.2681 -6.2681 -6.2403 -6.2403 -6.2403 -6.2403 -6.2284 -6.2284 -6.2284 -6.2284 -6.2182 -6.2182 -6.2182 -6.2182 -3.7689 -3.7689 -3.7689 -3.7689 -3.7499 -3.7499 -3.7499 -3.7499 0.4955 0.4955 0.4955 0.4955 0.5213 0.5213 0.5213 0.5213 0.8157 0.8157 0.8157 0.8157 0.8866 0.8866 0.8866 0.8866 1.1282 1.1282 1.1282 1.1282 1.2579 1.2579 1.2579 1.2579 1.6333 1.6333 1.6333 1.6333 1.7803 1.7803 1.7803 1.7803 1.9905 1.9905 1.9905 1.9905 2.1489 2.1489 2.1489 2.1489 2.2710 2.2710 2.2710 2.2710 2.4003 2.4003 2.4003 2.4003 2.4898 2.4898 2.4898 2.4898 2.6172 2.6172 2.6172 2.6172 2.8519 2.8519 2.8519 2.8519 2.9248 2.9248 2.9248 2.9248 3.3139 3.3139 3.3139 3.3139 3.4887 3.4887 3.4887 3.4887 6.3475 6.3475 6.3475 6.3475 6.4865 6.4865 6.4865 6.4865 7.3871 7.3871 7.3871 7.3871 7.5279 7.5279 7.5279 7.5279 7.7743 7.7743 7.7743 7.7743 7.9110 7.9110 7.9110 7.9110 9.0498 9.0498 9.0498 9.0498 9.1146 9.1146 9.1146 9.1146 9.4442 9.4442 9.4442 9.4442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1550 0.0916 ( 31430 PWs) bands (ev): -22.4110 -22.4110 -22.4110 -22.4110 -22.4109 -22.4109 -22.4109 -22.4109 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.9002 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -13.8829 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3627 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3388 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -11.3106 -7.9571 -7.9571 -7.9566 -7.9566 -7.9492 -7.9492 -7.9486 -7.9486 -7.7943 -7.7943 -7.7931 -7.7931 -7.7597 -7.7597 -7.7582 -7.7582 -7.7068 -7.7068 -7.7057 -7.7057 -7.6973 -7.6973 -7.6967 -7.6967 -7.1001 -7.1001 -7.1001 -7.1001 -7.0743 -7.0743 -7.0743 -7.0743 -6.2682 -6.2682 -6.2679 -6.2679 -6.2414 -6.2414 -6.2395 -6.2395 -6.2289 -6.2289 -6.2266 -6.2266 -6.2191 -6.2191 -6.2184 -6.2184 -3.7676 -3.7676 -3.7676 -3.7676 -3.7511 -3.7511 -3.7511 -3.7511 0.4925 0.4925 0.4945 0.4945 0.5121 0.5121 0.5131 0.5131 0.8338 0.8338 0.8408 0.8408 0.8914 0.8914 0.8973 0.8973 1.1266 1.1266 1.1310 1.1310 1.2434 1.2434 1.2449 1.2449 1.6248 1.6248 1.6423 1.6423 1.7212 1.7212 1.7407 1.7407 2.0024 2.0024 2.0212 2.0212 2.1610 2.1610 2.1748 2.1748 2.2896 2.2896 2.3093 2.3093 2.3557 2.3557 2.4138 2.4138 2.4945 2.4945 2.5003 2.5003 2.6215 2.6215 2.6466 2.6466 2.7846 2.7846 2.7938 2.7938 2.9262 2.9262 2.9692 2.9692 3.3289 3.3289 3.3374 3.3374 3.4666 3.4666 3.4855 3.4855 6.3470 6.3470 6.3625 6.3625 6.4627 6.4627 6.4812 6.4812 7.3614 7.3614 7.3941 7.3941 7.5032 7.5032 7.5164 7.5164 7.8042 7.8042 7.8194 7.8194 7.9300 7.9300 7.9416 7.9416 8.9666 8.9666 8.9759 8.9759 9.1726 9.1726 9.1849 9.1849 9.3398 9.3398 9.3454 9.3454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.5280 ev ! total energy = -1178.87380799 Ry Harris-Foulkes estimate = -1178.87380798 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -370.63717295 Ry hartree contribution = 259.44325579 Ry xc contribution = -396.08864985 Ry ewald contribution = -671.59124098 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbPbI3.save init_run : 8.10s CPU 8.54s WALL ( 1 calls) electrons : 270.00s CPU 278.37s WALL ( 1 calls) Called by init_run: wfcinit : 7.18s CPU 7.43s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 236.17s CPU 241.32s WALL ( 11 calls) sum_band : 29.92s CPU 31.64s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.14s WALL ( 11 calls) newd : 3.79s CPU 5.39s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.79s CPU 0.85s WALL ( 276 calls) cegterg : 222.99s CPU 228.03s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.53s CPU 3.51s WALL ( 132 calls) addusdens : 2.04s CPU 3.59s WALL ( 11 calls) Called by *egterg: h_psi : 123.13s CPU 124.92s WALL ( 738 calls) s_psi : 23.95s CPU 24.01s WALL ( 738 calls) g_psi : 0.29s CPU 0.30s WALL ( 594 calls) cdiaghg : 47.23s CPU 47.30s WALL ( 714 calls) cegterg:over : 14.06s CPU 14.01s WALL ( 594 calls) cegterg:upda : 10.84s CPU 10.86s WALL ( 594 calls) cegterg:last : 4.27s CPU 4.25s WALL ( 132 calls) cdiaghg:chol : 2.46s CPU 2.55s WALL ( 714 calls) cdiaghg:inve : 2.02s CPU 2.04s WALL ( 714 calls) cdiaghg:para : 4.20s CPU 4.05s WALL ( 1428 calls) Called by h_psi: h_psi:vloc : 83.53s CPU 84.98s WALL ( 738 calls) h_psi:vnl : 38.86s CPU 39.21s WALL ( 738 calls) add_vuspsi : 19.97s CPU 20.34s WALL ( 738 calls) General routines calbec : 25.75s CPU 25.72s WALL ( 870 calls) fft : 0.54s CPU 0.54s WALL ( 335 calls) ffts : 0.05s CPU 0.06s WALL ( 88 calls) fftw : 94.17s CPU 95.71s WALL ( 352764 calls) interpolate : 0.16s CPU 0.17s WALL ( 88 calls) Parallel routines fft_scatter : 51.92s CPU 53.18s WALL ( 353187 calls) PWSCF : 4m52.50s CPU 5m 5.65s WALL This run was terminated on: 2: 6:54 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=