Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 53 33 9 2828 1357 209 Max 54 34 10 2836 1385 216 Sum 3865 2381 691 203885 98817 15261 bravais-lattice index = 14 lattice parameter (alat) = 10.9203 a.u. unit-cell volume = 2069.4990 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 10.920349 celldm(2)= 1.254724 celldm(3)= 1.738250 celldm(4)= 0.684929 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 1.254724 0.000000 ) a(3) = ( 0.000000 1.190577 1.266507 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.796988 -0.749207 ) b(3) = ( 0.000000 0.000000 0.789573 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) Sb 5.00 121.76000 Sb( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5952887 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6332533 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5952887 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6332533 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2631911), wk = 0.0416667 k( 3) = ( 0.0000000 0.1992470 -0.1873018), wk = 0.0416667 k( 4) = ( 0.0000000 0.1992470 0.0758894), wk = 0.0416667 k( 5) = ( 0.0000000 0.1992470 -0.4504929), wk = 0.0416667 k( 6) = ( 0.0000000 -0.3984940 0.3746036), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3984940 0.6377947), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2631911), wk = 0.0833333 k( 10) = ( 0.2500000 0.1992470 -0.1873018), wk = 0.0833333 k( 11) = ( 0.2500000 0.1992470 0.0758894), wk = 0.0833333 k( 12) = ( 0.2500000 0.1992470 -0.4504929), wk = 0.0833333 k( 13) = ( 0.2500000 -0.3984940 0.3746036), wk = 0.0416667 k( 14) = ( 0.2500000 -0.3984940 0.6377947), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2631911), wk = 0.0416667 k( 17) = ( -0.5000000 0.1992470 -0.1873018), wk = 0.0416667 k( 18) = ( -0.5000000 0.1992470 0.0758894), wk = 0.0416667 k( 19) = ( -0.5000000 0.1992470 -0.4504929), wk = 0.0416667 k( 20) = ( -0.5000000 -0.3984940 0.3746036), wk = 0.0208333 k( 21) = ( -0.5000000 -0.3984940 0.6377947), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 203885 G-vectors FFT dimensions: ( 64, 80, 120) Smooth grid: 98817 G-vectors FFT dimensions: ( 50, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 360, 158) NL pseudopotentials 0.88 Mb ( 180, 320) Each V/rho on FFT grid 0.16 Mb ( 10240) Each G-vector array 0.02 Mb ( 2833) G-vector shells 0.02 Mb ( 2758) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.47 Mb ( 360, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.54 Mb ( 320, 2, 158) Arrays for rho mixing 1.25 Mb ( 10240, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.99878, renormalised to 132.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 72.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 28.2 secs total energy = -810.57467405 Ry Harris-Foulkes estimate = -814.44897886 Ry estimated scf accuracy < 4.98870063 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-03, avg # of iterations = 4.0 total cpu time spent up to now is 50.9 secs total energy = -811.40959477 Ry Harris-Foulkes estimate = -815.36403832 Ry estimated scf accuracy < 8.83460931 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-03, avg # of iterations = 3.0 total cpu time spent up to now is 68.9 secs total energy = -813.03735155 Ry Harris-Foulkes estimate = -813.17674332 Ry estimated scf accuracy < 0.29898007 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 3.0 total cpu time spent up to now is 86.8 secs total energy = -813.11065512 Ry Harris-Foulkes estimate = -813.12475974 Ry estimated scf accuracy < 0.03528275 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 2.9 total cpu time spent up to now is 104.5 secs total energy = -813.11778067 Ry Harris-Foulkes estimate = -813.11831512 Ry estimated scf accuracy < 0.00159878 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 5.4 negative rho (up, down): 1.073E-04 0.000E+00 total cpu time spent up to now is 128.5 secs total energy = -813.11906810 Ry Harris-Foulkes estimate = -813.11866592 Ry estimated scf accuracy < 0.00086857 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-07, avg # of iterations = 2.0 negative rho (up, down): 7.853E-06 0.000E+00 total cpu time spent up to now is 145.0 secs total energy = -813.11825827 Ry Harris-Foulkes estimate = -813.11955480 Ry estimated scf accuracy < 0.00086613 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 160.4 secs total energy = -813.11708207 Ry Harris-Foulkes estimate = -813.11857232 Ry estimated scf accuracy < 0.00038661 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 3.0 total cpu time spent up to now is 179.2 secs total energy = -813.11813460 Ry Harris-Foulkes estimate = -813.11803655 Ry estimated scf accuracy < 0.00008251 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 193.9 secs total energy = -813.11778339 Ry Harris-Foulkes estimate = -813.11814335 Ry estimated scf accuracy < 0.00010619 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-08, avg # of iterations = 2.9 total cpu time spent up to now is 212.3 secs total energy = -813.11793672 Ry Harris-Foulkes estimate = -813.11795746 Ry estimated scf accuracy < 0.00001002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 2.6 total cpu time spent up to now is 230.2 secs total energy = -813.11795576 Ry Harris-Foulkes estimate = -813.11795325 Ry estimated scf accuracy < 0.00000032 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.9 total cpu time spent up to now is 248.8 secs total energy = -813.11795673 Ry Harris-Foulkes estimate = -813.11795627 Ry estimated scf accuracy < 0.00000032 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 263.6 secs total energy = -813.11795669 Ry Harris-Foulkes estimate = -813.11795676 Ry estimated scf accuracy < 0.00000046 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 1.4 total cpu time spent up to now is 276.8 secs total energy = -813.11795504 Ry Harris-Foulkes estimate = -813.11795670 Ry estimated scf accuracy < 0.00000044 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 295.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12387 PWs) bands (ev): -22.1506 -22.1506 -21.9825 -21.9825 -21.8089 -21.8089 -21.7115 -21.7115 -20.9862 -20.9862 -20.9627 -20.9627 -20.9145 -20.9145 -20.8978 -20.8978 -20.8697 -20.8697 -20.8617 -20.8617 -20.2130 -20.2130 -20.2046 -20.2046 -20.1523 -20.1523 -20.1346 -20.1346 -18.5885 -18.5885 -18.5542 -18.5542 -11.6531 -11.6531 -11.6006 -11.6006 -7.3655 -7.3655 -7.2920 -7.2920 -5.7074 -5.7074 -5.6327 -5.6327 -5.2772 -5.2772 -5.2603 -5.2603 -5.1586 -5.1586 -5.1566 -5.1566 -4.1171 -4.1171 -3.9948 -3.9948 -3.9408 -3.9408 -3.8241 -3.8241 -3.7095 -3.7095 -3.6264 -3.6264 -2.6805 -2.6805 -2.4522 -2.4522 -2.4266 -2.4266 -2.3778 -2.3778 -2.2329 -2.2329 -2.0868 -2.0868 -2.0171 -2.0171 -1.9857 -1.9857 -1.9077 -1.9077 -1.8824 -1.8824 -1.7589 -1.7589 -1.6116 -1.6116 -1.5713 -1.5713 -1.5161 -1.5161 -1.5051 -1.5051 -1.4660 -1.4660 -1.4516 -1.4516 -1.4201 -1.4201 -1.3821 -1.3821 -1.2503 -1.2503 -1.1595 -1.1595 -1.1527 -1.1527 -1.1010 -1.1010 -1.0970 -1.0970 -0.9140 -0.9140 -0.8684 -0.8684 -0.7264 -0.7264 -0.6899 -0.6899 -0.6098 -0.6098 -0.6043 -0.6043 -0.6008 -0.6008 -0.5529 -0.5529 -0.5015 -0.5015 -0.4670 -0.4670 1.6997 1.6997 1.7672 1.7672 5.2945 5.2945 5.4675 5.4675 5.9449 5.9449 6.3322 6.3322 6.4934 6.4934 6.5432 6.5432 10.1632 10.1632 10.4605 10.4605 10.6176 10.6176 10.8193 10.8193 11.1541 11.1541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2632 ( 12352 PWs) bands (ev): -22.1066 -22.1066 -22.0182 -22.0182 -21.8003 -21.8003 -21.7466 -21.7466 -20.9796 -20.9796 -20.9680 -20.9680 -20.8980 -20.8980 -20.8941 -20.8941 -20.8728 -20.8728 -20.8591 -20.8591 -20.2118 -20.2118 -20.2075 -20.2075 -20.1478 -20.1478 -20.1389 -20.1389 -18.5799 -18.5799 -18.5628 -18.5628 -11.6407 -11.6407 -11.6145 -11.6145 -7.3296 -7.3296 -7.2913 -7.2913 -5.6917 -5.6917 -5.6529 -5.6529 -5.3166 -5.3166 -5.2660 -5.2660 -5.2024 -5.2024 -5.1409 -5.1409 -4.1399 -4.1399 -4.0856 -4.0856 -3.8721 -3.8721 -3.8288 -3.8288 -3.7054 -3.7054 -3.6558 -3.6558 -2.5203 -2.5203 -2.4673 -2.4673 -2.3861 -2.3861 -2.3069 -2.3069 -2.2212 -2.2212 -2.1114 -2.1114 -2.0360 -2.0360 -2.0235 -2.0235 -2.0005 -2.0005 -1.9452 -1.9452 -1.7687 -1.7687 -1.6694 -1.6694 -1.5647 -1.5647 -1.5400 -1.5400 -1.4416 -1.4416 -1.4144 -1.4144 -1.3926 -1.3926 -1.3886 -1.3886 -1.3186 -1.3186 -1.2072 -1.2072 -1.2000 -1.2000 -1.1853 -1.1853 -1.1425 -1.1425 -1.1171 -1.1171 -0.8942 -0.8942 -0.8236 -0.8236 -0.7123 -0.7123 -0.6965 -0.6965 -0.6204 -0.6204 -0.6166 -0.6166 -0.5893 -0.5893 -0.5788 -0.5788 -0.5055 -0.5055 -0.4963 -0.4963 1.7243 1.7243 1.7577 1.7577 5.2644 5.2644 5.3668 5.3668 5.9992 5.9992 6.1250 6.1250 6.7318 6.7318 6.7809 6.7809 10.1083 10.1083 10.1791 10.1791 10.4664 10.4664 10.6038 10.6038 11.1250 11.1250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992-0.1873 ( 12355 PWs) bands (ev): -22.0966 -22.0966 -21.9904 -21.9904 -21.8324 -21.8324 -21.7692 -21.7692 -20.9705 -20.9705 -20.9524 -20.9524 -20.8981 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1.7274 5.4367 5.4367 5.5330 5.5330 5.9092 5.9092 6.1104 6.1104 6.6795 6.6795 6.7214 6.7214 9.8077 9.8077 10.0365 10.0365 10.6864 10.6864 10.8312 10.8312 11.1571 11.1571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992 0.0759 ( 12359 PWs) bands (ev): -22.1153 -22.1153 -21.9866 -21.9866 -21.8305 -21.8305 -21.7458 -21.7458 -20.9661 -20.9661 -20.9548 -20.9548 -20.9104 -20.9104 -20.8936 -20.8936 -20.8733 -20.8733 -20.8624 -20.8624 -20.2135 -20.2135 -20.2105 -20.2105 -20.1483 -20.1483 -20.1392 -20.1392 -18.5803 -18.5803 -18.5624 -18.5624 -11.6377 -11.6377 -11.6043 -11.6043 -7.4414 -7.4414 -7.4011 -7.4011 -5.4901 -5.4901 -5.4537 -5.4537 -5.2462 -5.2462 -5.2077 -5.2077 -5.1399 -5.1399 -5.1122 -5.1122 -4.1846 -4.1846 -4.0745 -4.0745 -3.9866 -3.9866 -3.9044 -3.9044 -3.8534 -3.8534 -3.8212 -3.8212 -2.5924 -2.5924 -2.4191 -2.4191 -2.3637 -2.3637 -2.3491 -2.3491 -2.2537 -2.2537 -2.1671 -2.1671 -2.0927 -2.0927 -1.9226 -1.9226 -1.8800 -1.8800 -1.8327 -1.8327 -1.6854 -1.6854 -1.6568 -1.6568 -1.6313 -1.6313 -1.5429 -1.5429 -1.4654 -1.4654 -1.4134 -1.4134 -1.3935 -1.3935 -1.3739 -1.3739 -1.3549 -1.3549 -1.2563 -1.2563 -1.2351 -1.2351 -1.1741 -1.1741 -1.1454 -1.1454 -1.1150 -1.1150 -0.8805 -0.8805 -0.7849 -0.7849 -0.7251 -0.7251 -0.6910 -0.6910 -0.6152 -0.6152 -0.6020 -0.6020 -0.5760 -0.5760 -0.5639 -0.5639 -0.4930 -0.4930 -0.4707 -0.4707 1.6537 1.6537 1.6715 1.6715 5.4771 5.4771 5.5552 5.5552 5.9270 5.9270 6.2282 6.2282 6.5289 6.5289 6.5533 6.5533 10.0163 10.0163 10.0840 10.0840 10.7444 10.7444 10.8578 10.8578 11.1117 11.1117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992-0.4505 ( 12353 PWs) bands (ev): -22.0551 -22.0551 -22.0212 -22.0212 -21.8282 -21.8282 -21.7946 -21.7946 -20.9645 -20.9645 -20.9583 -20.9583 -20.8987 -20.8987 -20.8870 -20.8870 -20.8735 -20.8735 -20.8542 -20.8542 -20.2174 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6.8568 6.8568 9.7559 9.7559 9.8854 9.8854 10.6334 10.6334 10.7979 10.7979 11.0659 11.0659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3985 0.3746 ( 12368 PWs) bands (ev): -22.0073 -22.0073 -21.9978 -21.9978 -21.8625 -21.8625 -21.8550 -21.8550 -20.9565 -20.9565 -20.9456 -20.9456 -20.8968 -20.8968 -20.8779 -20.8779 -20.8771 -20.8771 -20.8509 -20.8509 -20.2236 -20.2236 -20.2072 -20.2072 -20.1530 -20.1530 -20.1373 -20.1373 -18.5864 -18.5864 -18.5565 -18.5565 -11.6230 -11.6230 -11.6093 -11.6093 -7.4915 -7.4915 -7.4711 -7.4711 -5.3879 -5.3879 -5.3537 -5.3537 -5.1857 -5.1857 -5.1574 -5.1574 -5.0217 -5.0217 -4.9809 -4.9809 -4.2852 -4.2852 -4.2614 -4.2614 -4.0872 -4.0872 -4.0494 -4.0494 -3.9995 -3.9995 -3.9052 -3.9052 -2.4491 -2.4491 -2.4351 -2.4351 -2.3792 -2.3792 -2.3335 -2.3335 -2.1790 -2.1790 -2.1207 -2.1207 -1.9097 -1.9097 -1.8868 -1.8868 -1.8597 -1.8597 -1.8494 -1.8494 -1.7867 -1.7867 -1.7666 -1.7666 -1.6452 -1.6452 -1.5945 -1.5945 -1.5710 -1.5710 -1.5107 -1.5107 -1.3908 -1.3908 -1.3537 -1.3537 -1.2353 -1.2353 -1.1868 -1.1868 -1.1434 -1.1434 -1.1376 -1.1376 -1.1255 -1.1255 -1.1082 -1.1082 -0.8081 -0.8081 -0.7248 -0.7248 -0.7234 -0.7234 -0.6881 -0.6881 -0.6415 -0.6415 -0.5984 -0.5984 -0.5691 -0.5691 -0.5616 -0.5616 -0.5420 -0.5420 -0.5022 -0.5022 1.5083 1.5083 1.6809 1.6809 5.5879 5.5879 5.6005 5.6005 5.8604 5.8604 5.9886 5.9886 6.7946 6.7946 6.8957 6.8957 9.4888 9.4888 9.7161 9.7161 10.7724 10.7724 10.7937 10.7937 11.2339 11.2339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3985 0.6378 ( 12329 PWs) bands (ev): -22.0356 -22.0356 -22.0311 -22.0311 -21.8209 -21.8209 -21.8169 -21.8169 -20.9518 -20.9518 -20.9453 -20.9453 -20.9002 -20.9002 -20.8891 -20.8891 -20.8759 -20.8759 -20.8639 -20.8639 -20.2191 -20.2191 -20.2110 -20.2110 -20.1483 -20.1483 -20.1405 -20.1405 -18.5789 -18.5789 -18.5639 -18.5639 -11.6188 -11.6188 -11.6119 -11.6119 -7.5032 -7.5032 -7.4927 -7.4927 -5.3737 -5.3737 -5.3388 -5.3388 -5.1668 -5.1668 -5.1271 -5.1271 -5.0131 -5.0131 -4.9804 -4.9804 -4.2761 -4.2761 -4.2656 -4.2656 -4.0662 -4.0662 -4.0454 -4.0454 -3.9853 -3.9853 -3.9251 -3.9251 -2.4200 -2.4200 -2.3991 -2.3991 -2.3566 -2.3566 -2.3239 -2.3239 -2.3081 -2.3081 -2.2778 -2.2778 -1.9626 -1.9626 -1.9209 -1.9209 -1.8494 -1.8494 -1.8449 -1.8449 -1.7479 -1.7479 -1.7050 -1.7050 -1.6058 -1.6058 -1.5631 -1.5631 -1.4108 -1.4108 -1.3994 -1.3994 -1.3549 -1.3549 -1.3367 -1.3367 -1.3216 -1.3216 -1.2776 -1.2776 -1.2452 -1.2452 -1.2040 -1.2040 -1.1346 -1.1346 -1.1281 -1.1281 -0.8328 -0.8328 -0.7524 -0.7524 -0.7129 -0.7129 -0.6959 -0.6959 -0.6298 -0.6298 -0.6015 -0.6015 -0.5578 -0.5578 -0.5564 -0.5564 -0.4938 -0.4938 -0.4836 -0.4836 1.5487 1.5487 1.6350 1.6350 5.6857 5.6857 5.7165 5.7165 5.9085 5.9085 5.9628 5.9628 6.5914 6.5914 6.6349 6.6349 9.7205 9.7205 9.9168 9.9168 10.7720 10.7720 10.8763 10.8763 11.1679 11.1679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12377 PWs) bands (ev): -22.1118 -22.1118 -21.9855 -21.9855 -21.8049 -21.8049 -21.7529 -21.7529 -20.9751 -20.9751 -20.9521 -20.9521 -20.9130 -20.9130 -20.8939 -20.8939 -20.8720 -20.8720 -20.8669 -20.8669 -20.2206 -20.2206 -20.1946 -20.1946 -20.1674 -20.1674 -20.1484 -20.1484 -18.5913 -18.5913 -18.5567 -18.5567 -11.6430 -11.6430 -11.6057 -11.6057 -7.3446 -7.3446 -7.2497 -7.2497 -5.6314 -5.6314 -5.5366 -5.5366 -5.2604 -5.2604 -5.2056 -5.2056 -5.1442 -5.1442 -5.0803 -5.0803 -4.1710 -4.1710 -4.0675 -4.0675 -4.0104 -4.0104 -3.9094 -3.9094 -3.8249 -3.8249 -3.7670 -3.7670 -2.6109 -2.6109 -2.4327 -2.4327 -2.3352 -2.3352 -2.3002 -2.3002 -2.1826 -2.1826 -2.0646 -2.0646 -1.9781 -1.9781 -1.8996 -1.8996 -1.8906 -1.8906 -1.8456 -1.8456 -1.8400 -1.8400 -1.7378 -1.7378 -1.6173 -1.6173 -1.5701 -1.5701 -1.4722 -1.4722 -1.4615 -1.4615 -1.3926 -1.3926 -1.3694 -1.3694 -1.3068 -1.3068 -1.2559 -1.2559 -1.2262 -1.2262 -1.1929 -1.1929 -1.1469 -1.1469 -1.1138 -1.1138 -0.8930 -0.8930 -0.8263 -0.8263 -0.7406 -0.7406 -0.7301 -0.7301 -0.6870 -0.6870 -0.6726 -0.6726 -0.6662 -0.6662 -0.5967 -0.5967 -0.5598 -0.5598 -0.5282 -0.5282 1.6896 1.6896 1.7860 1.7860 5.3106 5.3106 5.7251 5.7251 5.8489 5.8489 6.3849 6.3849 6.5589 6.5589 6.6648 6.6648 10.1629 10.1629 10.3229 10.3229 10.7432 10.7432 10.8437 10.8437 10.9761 10.9761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2632 ( 12350 PWs) bands (ev): -22.0752 -22.0752 -22.0079 -22.0079 -21.8072 -21.8072 -21.7765 -21.7765 -20.9688 -20.9688 -20.9575 -20.9575 -20.9013 -20.9013 -20.8959 -20.8959 -20.8750 -20.8750 -20.8637 -20.8637 -20.2135 -20.2135 -20.2006 -20.2006 -20.1626 -20.1626 -20.1531 -20.1531 -18.5821 -18.5821 -18.5649 -18.5649 -11.6334 -11.6334 -11.6147 -11.6147 -7.3072 -7.3072 -7.2585 -7.2585 -5.6150 -5.6150 -5.5666 -5.5666 -5.2924 -5.2924 -5.2409 -5.2409 -5.1624 -5.1624 -5.0998 -5.0998 -4.1797 -4.1797 -4.1289 -4.1289 -3.9399 -3.9399 -3.8936 -3.8936 -3.8095 -3.8095 -3.7786 -3.7786 -2.4917 -2.4917 -2.3669 -2.3669 -2.3453 -2.3453 -2.2543 -2.2543 -2.2186 -2.2186 -2.0799 -2.0799 -2.0143 -2.0143 -1.9721 -1.9721 -1.9438 -1.9438 -1.8478 -1.8478 -1.7672 -1.7672 -1.7091 -1.7091 -1.5823 -1.5823 -1.5347 -1.5347 -1.4710 -1.4710 -1.4562 -1.4562 -1.4049 -1.4049 -1.3347 -1.3347 -1.3218 -1.3218 -1.2899 -1.2899 -1.2350 -1.2350 -1.2058 -1.2058 -1.1792 -1.1792 -1.1625 -1.1625 -0.9365 -0.9365 -0.8537 -0.8537 -0.7264 -0.7264 -0.6932 -0.6932 -0.6691 -0.6691 -0.6586 -0.6586 -0.6251 -0.6251 -0.5957 -0.5957 -0.5716 -0.5716 -0.5591 -0.5591 1.7183 1.7183 1.7663 1.7663 5.4061 5.4061 5.6127 5.6127 5.9260 5.9260 6.1599 6.1599 6.7555 6.7555 6.8067 6.8067 10.0684 10.0684 10.2206 10.2206 10.5567 10.5567 10.6306 10.6306 10.8321 10.8321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992-0.1873 ( 12350 PWs) bands (ev): -22.0669 -22.0669 -21.9891 -21.9891 -21.8258 -21.8258 -21.7914 -21.7914 -20.9681 -20.9681 -20.9505 -20.9505 -20.9022 -20.9022 -20.8916 -20.8916 -20.8782 -20.8782 -20.8691 -20.8691 -20.2195 -20.2195 -20.1976 -20.1976 -20.1625 -20.1625 -20.1458 -20.1458 -18.5897 -18.5897 -18.5577 -18.5577 -11.6300 -11.6300 -11.6063 -11.6063 -7.3750 -7.3750 -7.3221 -7.3221 -5.5528 -5.5528 -5.5024 -5.5024 -5.2830 -5.2830 -5.2060 -5.2060 -5.1588 -5.1588 -5.0430 -5.0430 -4.2012 -4.2012 -4.1385 -4.1385 -3.9935 -3.9935 -3.9627 -3.9627 -3.7567 -3.7567 -3.7196 -3.7196 -2.4897 -2.4897 -2.4189 -2.4189 -2.3772 -2.3772 -2.2880 -2.2880 -2.1427 -2.1427 -2.0529 -2.0529 -2.0067 -2.0067 -1.9788 -1.9788 -1.9263 -1.9263 -1.8500 -1.8500 -1.7926 -1.7926 -1.7674 -1.7674 -1.6719 -1.6719 -1.5483 -1.5483 -1.4855 -1.4855 -1.4353 -1.4353 -1.3947 -1.3947 -1.3356 -1.3356 -1.2912 -1.2912 -1.2556 -1.2556 -1.2449 -1.2449 -1.2122 -1.2122 -1.1710 -1.1710 -1.1457 -1.1457 -0.9106 -0.9106 -0.8507 -0.8507 -0.7593 -0.7593 -0.6948 -0.6948 -0.6788 -0.6788 -0.6522 -0.6522 -0.5926 -0.5926 -0.5734 -0.5734 -0.5564 -0.5564 -0.5307 -0.5307 1.6049 1.6049 1.7312 1.7312 5.4883 5.4883 5.7300 5.7300 5.8658 5.8658 6.1736 6.1736 6.6996 6.6996 6.7778 6.7778 10.0205 10.0205 10.1062 10.1062 10.6422 10.6422 10.7310 10.7310 11.0424 11.0424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992 0.0759 ( 12366 PWs) bands (ev): -22.0823 -22.0823 -21.9876 -21.9876 -21.8220 -21.8220 -21.7750 -21.7750 -20.9616 -20.9616 -20.9517 -20.9517 -20.9099 -20.9099 -20.8953 -20.8953 -20.8802 -20.8802 -20.8670 -20.8670 -20.2169 -20.2169 -20.2010 -20.2010 -20.1586 -20.1586 -20.1494 -20.1494 -18.5831 -18.5831 -18.5648 -18.5648 -11.6303 -11.6303 -11.6062 -11.6062 -7.3859 -7.3859 -7.3291 -7.3291 -5.5426 -5.5426 -5.4987 -5.4987 -5.2504 -5.2504 -5.1956 -5.1956 -5.1280 -5.1280 -5.0572 -5.0572 -4.2160 -4.2160 -4.1292 -4.1292 -4.0277 -4.0277 -3.9425 -3.9425 -3.7607 -3.7607 -3.7057 -3.7057 -2.5407 -2.5407 -2.4135 -2.4135 -2.3288 -2.3288 -2.3107 -2.3107 -2.2563 -2.2563 -2.1365 -2.1365 -2.0369 -2.0369 -1.9734 -1.9734 -1.8479 -1.8479 -1.8336 -1.8336 -1.7404 -1.7404 -1.7330 -1.7330 -1.6057 -1.6057 -1.5818 -1.5818 -1.4853 -1.4853 -1.4241 -1.4241 -1.3916 -1.3916 -1.3352 -1.3352 -1.3207 -1.3207 -1.2791 -1.2791 -1.2448 -1.2448 -1.2052 -1.2052 -1.1772 -1.1772 -1.1549 -1.1549 -0.8963 -0.8963 -0.7877 -0.7877 -0.7668 -0.7668 -0.7219 -0.7219 -0.6939 -0.6939 -0.6649 -0.6649 -0.6005 -0.6005 -0.5799 -0.5799 -0.5381 -0.5381 -0.5203 -0.5203 1.6441 1.6441 1.6888 1.6888 5.4306 5.4306 5.7441 5.7441 5.8965 5.8965 6.2994 6.2994 6.6002 6.6002 6.6601 6.6601 10.1167 10.1167 10.2306 10.2306 10.7116 10.7116 10.8032 10.8032 10.9891 10.9891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992-0.4505 ( 12347 PWs) bands (ev): -22.0341 -22.0341 -22.0089 -22.0089 -21.8289 -21.8289 -21.8078 -21.8078 -20.9639 -20.9639 -20.9562 -20.9562 -20.9034 -20.9034 -20.8908 -20.8908 -20.8816 -20.8816 -20.8575 -20.8575 -20.2119 -20.2119 -20.2045 -20.2045 -20.1580 -20.1580 -20.1506 -20.1506 -18.5803 -18.5803 -18.5665 -18.5665 -11.6223 -11.6223 -11.6136 -11.6136 -7.3457 -7.3457 -7.3368 -7.3368 -5.5617 -5.5617 -5.5020 -5.5020 -5.2726 -5.2726 -5.2254 -5.2254 -5.1390 -5.1390 -5.1131 -5.1131 -4.2136 -4.2136 -4.1474 -4.1474 -4.0209 -4.0209 -3.9249 -3.9249 -3.7476 -3.7476 -3.6966 -3.6966 -2.4061 -2.4061 -2.3761 -2.3761 -2.3507 -2.3507 -2.2983 -2.2983 -2.1909 -2.1909 -2.1505 -2.1505 -2.0373 -2.0373 -1.9736 -1.9736 -1.9038 -1.9038 -1.8656 -1.8656 -1.7343 -1.7343 -1.6665 -1.6665 -1.6294 -1.6294 -1.5703 -1.5703 -1.5245 -1.5245 -1.4647 -1.4647 -1.4254 -1.4254 -1.3560 -1.3560 -1.2928 -1.2928 -1.2785 -1.2785 -1.2481 -1.2481 -1.2327 -1.2327 -1.1604 -1.1604 -1.1334 -1.1334 -0.9441 -0.9441 -0.8238 -0.8238 -0.7227 -0.7227 -0.6994 -0.6994 -0.6754 -0.6754 -0.6400 -0.6400 -0.5952 -0.5952 -0.5861 -0.5861 -0.5614 -0.5614 -0.5341 -0.5341 1.6272 1.6272 1.7141 1.7141 5.5485 5.5485 5.6450 5.6450 5.9669 5.9669 6.0456 6.0456 6.7816 6.7816 6.8526 6.8526 9.9106 9.9106 10.0223 10.0223 10.5699 10.5699 10.7168 10.7168 11.0304 11.0304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3985 0.3746 ( 12328 PWs) bands (ev): -22.0007 -22.0007 -21.9909 -21.9909 -21.8532 -21.8532 -21.8459 -21.8459 -20.9620 -20.9620 -20.9517 -20.9517 -20.9081 -20.9081 -20.8908 -20.8908 -20.8804 -20.8804 -20.8534 -20.8534 -20.2177 -20.2177 -20.2005 -20.2005 -20.1588 -20.1588 -20.1434 -20.1434 -18.5881 -18.5881 -18.5586 -18.5586 -11.6194 -11.6194 -11.6043 -11.6043 -7.4061 -7.4061 -7.3880 -7.3880 -5.4921 -5.4921 -5.4236 -5.4236 -5.2902 -5.2902 -5.2191 -5.2191 -5.1358 -5.1358 -5.1241 -5.1241 -4.1869 -4.1869 -4.1505 -4.1505 -3.9628 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.3985 0.6378 ( 12340 PWs) bands (ev): -22.0205 -22.0205 -22.0160 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-0.5616 -0.5616 -0.5491 -0.5491 -0.5265 -0.5265 -0.5019 -0.5019 1.5555 1.5555 1.6333 1.6333 5.6375 5.6375 5.6732 5.6732 6.0357 6.0357 6.0899 6.0899 6.6549 6.6549 6.7046 6.7046 9.9984 9.9984 10.1174 10.1174 10.7123 10.7123 10.8087 10.8087 11.1461 11.1461 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 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1.7735 1.7735 5.5870 5.5870 5.8193 5.8193 5.9311 5.9311 6.1597 6.1597 6.7384 6.7384 6.8380 6.8380 9.9655 9.9655 10.1796 10.1796 10.5388 10.5388 10.6071 10.6071 10.8463 10.8463 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 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-1.9905 -1.9905 -1.9460 -1.9460 -1.9289 -1.9289 -1.9157 -1.9157 -1.9048 -1.9048 -1.7079 -1.7079 -1.6810 -1.6810 -1.5148 -1.5148 -1.4796 -1.4796 -1.4577 -1.4577 -1.4493 -1.4493 -1.4367 -1.4367 -1.3424 -1.3424 -1.2831 -1.2831 -1.2687 -1.2687 -1.2405 -1.2405 -1.1664 -1.1664 -1.1404 -1.1404 -0.9968 -0.9968 -0.8804 -0.8804 -0.7744 -0.7744 -0.7677 -0.7677 -0.7192 -0.7192 -0.6749 -0.6749 -0.6448 -0.6448 -0.6138 -0.6138 -0.5609 -0.5609 -0.5223 -0.5223 1.6027 1.6027 1.7345 1.7345 5.5885 5.5885 5.7200 5.7200 6.0268 6.0268 6.2154 6.2154 6.6966 6.6966 6.8358 6.8358 10.0972 10.0972 10.3345 10.3345 10.5424 10.5424 10.7023 10.7023 11.0004 11.0004 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 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6.6738 6.6738 6.7642 6.7642 10.1549 10.1549 10.3730 10.3730 10.7513 10.7513 10.7953 10.7953 10.9303 10.9303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992-0.4505 ( 12334 PWs) bands (ev): -22.0095 -22.0095 -21.9954 -21.9954 -21.8303 -21.8303 -21.8254 -21.8254 -20.9632 -20.9632 -20.9538 -20.9538 -20.9105 -20.9105 -20.8960 -20.8960 -20.8861 -20.8861 -20.8605 -20.8605 -20.2063 -20.2063 -20.2008 -20.2008 -20.1683 -20.1683 -20.1614 -20.1614 -18.5820 -18.5820 -18.5687 -18.5687 -11.6202 -11.6202 -11.6075 -11.6075 -7.2809 -7.2809 -7.2722 -7.2722 -5.5898 -5.5898 -5.5615 -5.5615 -5.3046 -5.3046 -5.2754 -5.2754 -5.1205 -5.1205 -5.0952 -5.0952 -4.1463 -4.1463 -4.0736 -4.0736 -3.9290 -3.9290 -3.8527 -3.8527 -3.8331 -3.8331 -3.7593 -3.7593 -2.3864 -2.3864 -2.3182 -2.3182 -2.2930 -2.2930 -2.2736 -2.2736 -2.1253 -2.1253 -2.0822 -2.0822 -1.9885 -1.9885 -1.9792 -1.9792 -1.9451 -1.9451 -1.9417 -1.9417 -1.7140 -1.7140 -1.6702 -1.6702 -1.5936 -1.5936 -1.5813 -1.5813 -1.5135 -1.5135 -1.4534 -1.4534 -1.4316 -1.4316 -1.4213 -1.4213 -1.3812 -1.3812 -1.3649 -1.3649 -1.3138 -1.3138 -1.3007 -1.3007 -1.1327 -1.1327 -1.1218 -1.1218 -1.0190 -1.0190 -0.9116 -0.9116 -0.7591 -0.7591 -0.7440 -0.7440 -0.7003 -0.7003 -0.6868 -0.6868 -0.6280 -0.6280 -0.6229 -0.6229 -0.5723 -0.5723 -0.5078 -0.5078 1.6390 1.6390 1.7068 1.7068 5.6939 5.6939 5.8954 5.8954 5.9285 5.9285 6.0395 6.0395 6.7860 6.7860 6.8266 6.8266 10.0717 10.0717 10.2126 10.2126 10.4305 10.4305 10.5212 10.5212 11.1243 11.1243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3985 0.3746 ( 12328 PWs) bands (ev): -21.9940 -21.9940 -21.9839 -21.9839 -21.8436 -21.8436 -21.8364 -21.8364 -20.9684 -20.9684 -20.9596 -20.9596 -20.9222 -20.9222 -20.9058 -20.9058 -20.8786 -20.8786 -20.8535 -20.8535 -20.2120 -20.2120 -20.1941 -20.1941 -20.1647 -20.1647 -20.1497 -20.1497 -18.5897 -18.5897 -18.5608 -18.5608 -11.6158 -11.6158 -11.5993 -11.5993 -7.3077 -7.3077 -7.2916 -7.2916 -5.6604 -5.6604 -5.5884 -5.5884 -5.4006 -5.4006 -5.3031 -5.3031 -5.1217 -5.1217 -5.1052 -5.1052 -4.1125 -4.1125 -4.0672 -4.0672 -3.8059 -3.8059 -3.7470 -3.7470 -3.6329 -3.6329 -3.6228 -3.6228 -2.3937 -2.3937 -2.3227 -2.3227 -2.3215 -2.3215 -2.2878 -2.2878 -2.2079 -2.2079 -2.1812 -2.1812 -2.0850 -2.0850 -2.0303 -2.0303 -1.9261 -1.9261 -1.8935 -1.8935 -1.7312 -1.7312 -1.6366 -1.6366 -1.6059 -1.6059 -1.5922 -1.5922 -1.5747 -1.5747 -1.5123 -1.5123 -1.4441 -1.4441 -1.3891 -1.3891 -1.3795 -1.3795 -1.3486 -1.3486 -1.3036 -1.3036 -1.2260 -1.2260 -1.1951 -1.1951 -1.0796 -1.0796 -1.0431 -1.0431 -0.9277 -0.9277 -0.7681 -0.7681 -0.7537 -0.7537 -0.6989 -0.6989 -0.6848 -0.6848 -0.6467 -0.6467 -0.5926 -0.5926 -0.5127 -0.5127 -0.4610 -0.4610 1.5328 1.5328 1.6676 1.6676 5.8386 5.8386 5.8842 5.8842 5.9045 5.9045 5.9885 5.9885 6.7563 6.7563 6.8680 6.8680 10.0873 10.0873 10.2226 10.2226 10.4907 10.4907 10.8018 10.8018 11.3152 11.3152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3985 0.6378 ( 12366 PWs) bands (ev): -22.0038 -22.0038 -21.9995 -21.9995 -21.8273 -21.8273 -21.8246 -21.8246 -20.9571 -20.9571 -20.9512 -20.9512 -20.9158 -20.9158 -20.9042 -20.9042 -20.8887 -20.8887 -20.8706 -20.8706 -20.2089 -20.2089 -20.1999 -20.1999 -20.1609 -20.1609 -20.1534 -20.1534 -18.5835 -18.5835 -18.5691 -18.5691 -11.6130 -11.6130 -11.6048 -11.6048 -7.3142 -7.3142 -7.3069 -7.3069 -5.6443 -5.6443 -5.6113 -5.6113 -5.2965 -5.2965 -5.2566 -5.2566 -5.1397 -5.1397 -5.0877 -5.0877 -4.0996 -4.0996 -4.0640 -4.0640 -3.8657 -3.8657 -3.8507 -3.8507 -3.5983 -3.5983 -3.5772 -3.5772 -2.4412 -2.4412 -2.4087 -2.4087 -2.3260 -2.3260 -2.3098 -2.3098 -2.2198 -2.2198 -2.1997 -2.1997 -2.1511 -2.1511 -2.0930 -2.0930 -1.8896 -1.8896 -1.8540 -1.8540 -1.7503 -1.7503 -1.6863 -1.6863 -1.5864 -1.5864 -1.5791 -1.5791 -1.4660 -1.4660 -1.4199 -1.4199 -1.4066 -1.4066 -1.3595 -1.3595 -1.3470 -1.3470 -1.3258 -1.3258 -1.3056 -1.3056 -1.2876 -1.2876 -1.1955 -1.1955 -1.1575 -1.1575 -0.9700 -0.9700 -0.8930 -0.8930 -0.7879 -0.7879 -0.7711 -0.7711 -0.6971 -0.6971 -0.6887 -0.6887 -0.6128 -0.6128 -0.5913 -0.5913 -0.5206 -0.5206 -0.4947 -0.4947 1.5630 1.5630 1.6308 1.6308 5.6044 5.6044 5.6459 5.6459 6.1555 6.1555 6.1993 6.1993 6.7161 6.7161 6.7708 6.7708 10.2946 10.2946 10.4350 10.4350 10.6400 10.6400 10.7800 10.7800 11.1488 11.1488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8673 ev ! total energy = -813.11795600 Ry Harris-Foulkes estimate = -813.11795594 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -422.83639021 Ry hartree contribution = 279.90109215 Ry xc contribution = -186.49450350 Ry ewald contribution = -483.68815444 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file SbBrxOF3x2.save init_run : 5.58s CPU 5.74s WALL ( 1 calls) electrons : 282.68s CPU 285.64s WALL ( 1 calls) Called by init_run: wfcinit : 4.86s CPU 4.94s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 246.36s CPU 248.77s WALL ( 16 calls) sum_band : 34.60s CPU 35.00s WALL ( 16 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.14s CPU 0.15s WALL ( 17 calls) newd : 1.39s CPU 1.42s WALL ( 17 calls) mix_rho : 0.12s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.34s WALL ( 693 calls) cegterg : 242.81s CPU 244.93s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.85s WALL ( 336 calls) addusdens : 1.09s CPU 1.13s WALL ( 16 calls) Called by *egterg: h_psi : 159.41s CPU 161.44s WALL ( 1308 calls) s_psi : 14.07s CPU 14.00s WALL ( 1308 calls) g_psi : 0.20s CPU 0.19s WALL ( 951 calls) cdiaghg : 47.44s CPU 47.52s WALL ( 1287 calls) cegterg:over : 10.39s CPU 10.44s WALL ( 951 calls) cegterg:upda : 6.54s CPU 6.56s WALL ( 951 calls) cegterg:last : 2.84s CPU 2.85s WALL ( 336 calls) cdiaghg:chol : 2.35s CPU 2.36s WALL ( 1287 calls) cdiaghg:inve : 1.82s CPU 1.82s WALL ( 1287 calls) cdiaghg:para : 3.68s CPU 3.64s WALL ( 2574 calls) Called by h_psi: h_psi:vloc : 139.21s CPU 141.26s WALL ( 1308 calls) h_psi:vnl : 19.78s CPU 19.81s WALL ( 1308 calls) add_vuspsi : 9.34s CPU 9.30s WALL ( 1308 calls) General routines calbec : 14.39s CPU 14.45s WALL ( 1644 calls) fft : 0.45s CPU 0.41s WALL ( 511 calls) ffts : 0.09s CPU 0.07s WALL ( 132 calls) fftw : 158.32s CPU 160.69s WALL ( 665200 calls) interpolate : 0.20s CPU 0.18s WALL ( 132 calls) Parallel routines fft_scatter : 86.88s CPU 87.50s WALL ( 665843 calls) PWSCF : 4m58.03s CPU 5m 5.89s WALL This run was terminated on: 4:29:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=