Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:13:56 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 58 48 13 2830 2120 305 Max 59 49 14 2835 2136 310 Sum 4189 3457 949 203845 153171 22143 bravais-lattice index = 14 lattice parameter (alat) = 12.7368 a.u. unit-cell volume = 2066.2183 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 67.0000 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)= 12.736753 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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) Na 9.00 22.98980 Na( 1.00) 3 Sym. Ops. (no inversion) found (note: 9 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 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 C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0937500 Dense grid: 203845 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 153171 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 538, 164) NL pseudopotentials 1.15 Mb ( 269, 280) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2832) G-vector shells 0.01 Mb ( 737) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.39 Mb ( 538, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.40 Mb ( 280, 2, 164) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.97472, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 33.4 secs total energy = -835.59045001 Ry Harris-Foulkes estimate = -844.89840625 Ry estimated scf accuracy < 12.92317556 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-03, avg # of iterations = 3.0 total cpu time spent up to now is 51.1 secs total energy = -838.82793195 Ry Harris-Foulkes estimate = -841.12688018 Ry estimated scf accuracy < 3.86055567 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 3.8 total cpu time spent up to now is 67.6 secs total energy = -839.78664233 Ry Harris-Foulkes estimate = -839.85104772 Ry estimated scf accuracy < 0.12737014 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-05, avg # of iterations = 6.4 total cpu time spent up to now is 89.4 secs total energy = -839.85826993 Ry Harris-Foulkes estimate = -839.86340152 Ry estimated scf accuracy < 0.01237503 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-06, avg # of iterations = 3.9 total cpu time spent up to now is 103.5 secs total energy = -839.85957295 Ry Harris-Foulkes estimate = -839.85974508 Ry estimated scf accuracy < 0.00045385 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-07, avg # of iterations = 4.4 total cpu time spent up to now is 125.3 secs total energy = -839.86041632 Ry Harris-Foulkes estimate = -839.86057151 Ry estimated scf accuracy < 0.00030697 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 1.4 total cpu time spent up to now is 136.5 secs total energy = -839.86042395 Ry Harris-Foulkes estimate = -839.86044145 Ry estimated scf accuracy < 0.00003459 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 154.4 secs total energy = -839.86046411 Ry Harris-Foulkes estimate = -839.86046895 Ry estimated scf accuracy < 0.00001433 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.1 total cpu time spent up to now is 165.1 secs total energy = -839.86046298 Ry Harris-Foulkes estimate = -839.86046476 Ry estimated scf accuracy < 0.00000518 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 3.3 total cpu time spent up to now is 182.1 secs total energy = -839.86046400 Ry Harris-Foulkes estimate = -839.86046411 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.8 total cpu time spent up to now is 194.9 secs total energy = -839.86046396 Ry Harris-Foulkes estimate = -839.86046402 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 3.1 total cpu time spent up to now is 212.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19213 PWs) bands (ev): -46.4579 -46.4579 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4145 -34.4145 -34.4019 -34.4019 -34.4019 -34.4019 -34.4017 -34.4017 -24.7363 -24.7363 -24.7249 -24.7249 -24.7247 -24.7247 -24.7162 -24.7162 -24.1978 -24.1978 -24.1976 -24.1976 -24.1828 -24.1828 -24.1827 -24.1827 -18.5032 -18.5032 -18.5026 -18.5026 -18.5026 -18.5026 -18.4999 -18.4999 -18.3321 -18.3321 -18.3311 -18.3311 -18.3308 -18.3308 -18.3308 -18.3308 -18.3145 -18.3145 -18.3145 -18.3145 -18.3115 -18.3115 -18.3114 -18.3114 -14.2971 -14.2971 -14.2946 -14.2946 -14.2945 -14.2945 -14.2176 -14.2176 -8.2179 -8.2179 -8.2089 -8.2089 -8.2088 -8.2088 -8.1953 -8.1953 -8.1791 -8.1791 -8.1790 -8.1790 -8.0431 -8.0431 -8.0431 -8.0431 -5.5508 -5.5508 -5.2380 -5.2380 -5.2380 -5.2380 -5.2346 -5.2346 -5.0949 -5.0949 -5.0949 -5.0949 -5.0921 -5.0921 -5.0837 -5.0837 -5.0837 -5.0837 -4.9847 -4.9847 -4.9736 -4.9736 -4.9736 -4.9736 -2.1520 -2.1520 -2.0509 -2.0509 -2.0509 -2.0509 -1.9592 -1.9592 -1.8505 -1.8505 -1.8505 -1.8505 -1.7524 -1.7524 -1.7523 -1.7523 -0.1189 -0.1189 0.0709 0.0709 0.0712 0.0712 0.0713 0.0713 4.8089 4.8089 6.9710 6.9710 6.9711 6.9711 6.9774 6.9774 8.0288 8.0288 8.0427 8.0427 8.0427 8.0427 10.6942 10.6942 10.6985 10.6985 10.6985 10.6985 10.9424 10.9424 11.2235 11.2235 11.2235 11.2235 11.2240 11.2240 11.5422 11.5422 11.5422 11.5422 11.7382 11.7382 11.9655 11.9658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 19185 PWs) bands (ev): -46.4579 -46.4579 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4131 -34.4131 -34.4052 -34.4052 -34.4014 -34.4014 -34.4003 -34.4003 -24.7385 -24.7312 -24.7310 -24.7246 -24.7241 -24.7199 -24.7189 -24.7159 -24.2019 -24.2017 -24.1917 -24.1914 -24.1849 -24.1848 -24.1826 -24.1824 -18.5033 -18.5032 -18.5030 -18.5026 -18.5022 -18.5018 -18.5003 -18.5003 -18.3326 -18.3318 -18.3314 -18.3312 -18.3311 -18.3310 -18.3303 -18.3301 -18.3150 -18.3150 -18.3136 -18.3135 -18.3118 -18.3117 -18.3117 -18.3116 -14.3070 -14.3038 -14.2996 -14.2976 -14.2745 -14.2745 -14.2268 -14.2259 -8.2289 -8.2252 -8.2234 -8.2216 -8.2175 -8.2113 -8.1965 -8.1929 -8.1557 -8.1498 -8.1488 -8.1467 -8.0609 -8.0578 -8.0578 -8.0572 -5.4969 -5.4962 -5.2836 -5.2810 -5.2142 -5.2106 -5.1982 -5.1947 -5.1331 -5.1295 -5.1194 -5.1162 -5.1053 -5.1040 -5.0788 -5.0738 -5.0614 -5.0565 -5.0565 -5.0534 -4.9698 -4.9662 -4.9368 -4.9302 -2.2022 -2.1403 -2.1177 -2.1003 -2.0505 -1.9979 -1.9600 -1.9421 -1.9292 -1.8494 -1.8167 -1.7735 -1.7677 -1.7637 -1.7326 -1.7193 -0.0968 -0.0965 0.0241 0.0242 0.0762 0.0763 0.0900 0.0902 4.9916 4.9919 6.2979 6.3010 6.9982 6.9997 7.0213 7.0215 7.9749 7.9829 8.0491 8.0497 8.9519 8.9563 10.1267 10.1344 10.3010 10.3154 10.6214 10.6232 10.7910 10.7927 10.9256 10.9283 11.0636 11.0665 11.4143 11.4143 11.4874 11.4874 11.7298 11.7332 11.8220 11.8250 12.1238 12.1249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 19178 PWs) bands (ev): -46.4579 -46.4579 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4095 -34.4095 -34.4094 -34.4094 -34.4006 -34.4006 -34.4004 -34.4004 -24.7366 -24.7366 -24.7258 -24.7258 -24.7223 -24.7223 -24.7173 -24.7173 -24.2031 -24.2031 -24.1861 -24.1861 -24.1858 -24.1858 -24.1855 -24.1855 -18.5033 -18.5033 -18.5030 -18.5030 -18.5012 -18.5012 -18.5010 -18.5010 -18.3325 -18.3325 -18.3313 -18.3313 -18.3310 -18.3310 -18.3300 -18.3300 -18.3152 -18.3152 -18.3127 -18.3127 -18.3122 -18.3122 -18.3120 -18.3120 -14.3062 -14.3062 -14.3030 -14.3030 -14.2489 -14.2489 -14.2479 -14.2479 -8.2279 -8.2279 -8.2274 -8.2274 -8.2149 -8.2149 -8.2091 -8.2091 -8.1076 -8.1076 -8.0979 -8.0979 -8.0969 -8.0969 -8.0948 -8.0948 -5.3749 -5.3749 -5.3729 -5.3729 -5.1781 -5.1781 -5.1694 -5.1694 -5.1496 -5.1496 -5.1477 -5.1477 -5.1235 -5.1235 -5.1212 -5.1212 -5.0523 -5.0523 -5.0464 -5.0464 -4.9466 -4.9466 -4.9410 -4.9410 -2.2016 -2.2016 -2.1187 -2.1187 -2.0439 -2.0439 -1.9621 -1.9621 -1.8787 -1.8787 -1.7686 -1.7686 -1.7556 -1.7556 -1.7151 -1.7151 -0.0405 -0.0405 -0.0403 -0.0403 0.0868 0.0868 0.0870 0.0870 5.5131 5.5131 5.5148 5.5148 7.0333 7.0333 7.0344 7.0344 8.0429 8.0429 8.0468 8.0468 9.9046 9.9046 9.9158 9.9158 10.1282 10.1282 10.1338 10.1338 10.5793 10.5793 10.5820 10.5820 11.0696 11.0696 11.0706 11.0706 11.8673 11.8673 11.8725 11.8725 12.0391 12.0391 12.0446 12.0446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 19161 PWs) bands (ev): -46.4579 -46.4579 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4118 -34.4118 -34.4060 -34.4060 -34.4017 -34.4017 -34.4003 -34.4003 -24.7382 -24.7313 -24.7291 -24.7289 -24.7215 -24.7204 -24.7185 -24.7161 -24.2020 -24.2018 -24.1910 -24.1907 -24.1860 -24.1859 -24.1819 -24.1817 -18.5033 -18.5032 -18.5028 -18.5026 -18.5020 -18.5017 -18.5006 -18.5005 -18.3326 -18.3320 -18.3317 -18.3314 -18.3309 -18.3306 -18.3302 -18.3300 -18.3150 -18.3150 -18.3134 -18.3133 -18.3122 -18.3121 -18.3117 -18.3116 -14.3073 -14.3050 -14.2964 -14.2964 -14.2700 -14.2692 -14.2345 -14.2332 -8.2406 -8.2391 -8.2363 -8.2344 -8.1959 -8.1901 -8.1778 -8.1708 -8.1531 -8.1481 -8.1414 -8.1386 -8.0749 -8.0724 -8.0707 -8.0693 -5.4489 -5.4482 -5.2898 -5.2856 -5.1984 -5.1968 -5.1865 -5.1841 -5.1549 -5.1522 -5.1291 -5.1274 -5.0997 -5.0942 -5.0804 -5.0787 -5.0706 -5.0695 -5.0489 -5.0478 -4.9893 -4.9884 -4.9404 -4.9362 -2.2244 -2.1855 -2.1541 -2.1501 -2.0280 -1.9749 -1.9481 -1.9317 -1.9135 -1.8658 -1.8183 -1.7946 -1.7468 -1.7351 -1.7107 -1.7056 -0.0781 -0.0776 0.0120 0.0123 0.0692 0.0692 0.0895 0.0897 5.1631 5.1635 6.3473 6.3508 6.4384 6.4432 6.9007 6.9031 8.0756 8.0823 8.5713 8.5742 8.9992 9.0021 9.8405 9.8489 10.1999 10.2022 10.5531 10.5626 10.7978 10.8002 10.8884 10.8918 10.9970 10.9987 11.2761 11.2777 11.4061 11.4077 11.8038 11.8060 12.0425 12.0433 12.1738 12.1749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 19120 PWs) bands (ev): -46.4579 -46.4579 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4089 -34.4089 -34.4088 -34.4088 -34.4012 -34.4012 -34.4010 -34.4010 -24.7356 -24.7355 -24.7281 -24.7280 -24.7212 -24.7211 -24.7173 -24.7172 -24.2017 -24.2017 -24.1917 -24.1916 -24.1844 -24.1843 -24.1825 -24.1824 -18.5032 -18.5032 -18.5027 -18.5027 -18.5014 -18.5014 -18.5010 -18.5010 -18.3325 -18.3325 -18.3316 -18.3316 -18.3307 -18.3306 -18.3299 -18.3299 -18.3149 -18.3148 -18.3132 -18.3132 -18.3121 -18.3121 -18.3119 -18.3119 -14.3028 -14.3028 -14.3001 -14.3000 -14.2528 -14.2527 -14.2514 -14.2514 -8.2438 -8.2438 -8.2400 -8.2399 -8.1849 -8.1849 -8.1776 -8.1775 -8.1179 -8.1179 -8.1106 -8.1106 -8.1037 -8.1036 -8.0993 -8.0993 -5.3480 -5.3480 -5.3450 -5.3450 -5.1859 -5.1859 -5.1811 -5.1811 -5.1439 -5.1438 -5.1361 -5.1361 -5.1124 -5.1123 -5.1082 -5.1081 -5.0565 -5.0565 -5.0517 -5.0517 -4.9747 -4.9747 -4.9697 -4.9697 -2.2280 -2.2280 -2.1858 -2.1858 -1.9957 -1.9956 -1.9507 -1.9506 -1.8687 -1.8687 -1.8106 -1.8105 -1.7156 -1.7156 -1.7007 -1.7006 -0.0320 -0.0319 -0.0316 -0.0315 0.0778 0.0779 0.0780 0.0781 5.6531 5.6531 5.6558 5.6558 6.6323 6.6323 6.6371 6.6372 8.3880 8.3880 8.3933 8.3933 9.5743 9.5743 9.5807 9.5807 10.2292 10.2292 10.2355 10.2355 10.6404 10.6404 10.6424 10.6424 11.0832 11.0832 11.0922 11.0922 11.7872 11.7872 11.7909 11.7910 12.2368 12.2368 12.2460 12.2460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 19072 PWs) bands (ev): -46.4578 -46.4578 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4082 -34.4082 -34.4080 -34.4080 -34.4019 -34.4019 -34.4017 -34.4017 -24.7325 -24.7325 -24.7323 -24.7323 -24.7186 -24.7186 -24.7185 -24.7185 -24.1976 -24.1976 -24.1975 -24.1975 -24.1824 -24.1824 -24.1823 -24.1823 -18.5028 -18.5028 -18.5028 -18.5028 -18.5014 -18.5014 -18.5013 -18.5013 -18.3322 -18.3322 -18.3322 -18.3322 -18.3301 -18.3301 -18.3301 -18.3301 -18.3141 -18.3141 -18.3141 -18.3141 -18.3119 -18.3119 -18.3119 -18.3119 -14.2978 -14.2978 -14.2976 -14.2976 -14.2564 -14.2564 -14.2563 -14.2563 -8.2466 -8.2466 -8.2466 -8.2466 -8.1487 -8.1487 -8.1486 -8.1486 -8.1318 -8.1318 -8.1317 -8.1317 -8.1123 -8.1123 -8.1122 -8.1122 -5.3161 -5.3161 -5.3161 -5.3161 -5.1949 -5.1949 -5.1949 -5.1949 -5.1149 -5.1149 -5.1148 -5.1148 -5.0958 -5.0958 -5.0957 -5.0957 -5.0727 -5.0727 -5.0726 -5.0726 -5.0071 -5.0071 -5.0071 -5.0071 -2.2375 -2.2375 -2.2375 -2.2375 -1.9691 -1.9691 -1.9691 -1.9691 -1.8327 -1.8327 -1.8326 -1.8326 -1.6943 -1.6943 -1.6942 -1.6942 -0.0214 -0.0214 -0.0213 -0.0213 0.0672 0.0672 0.0673 0.0673 6.0204 6.0204 6.0204 6.0204 6.0942 6.0942 6.0943 6.0943 8.7904 8.7904 8.7905 8.7905 9.2258 9.2258 9.2258 9.2258 10.1170 10.1170 10.1171 10.1171 10.5396 10.5396 10.5396 10.5396 11.6680 11.6680 11.6680 11.6680 11.8751 11.8751 11.8751 11.8751 12.1672 12.1672 12.1672 12.1672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 19144 PWs) bands (ev): -46.4579 -46.4579 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4107 -34.4107 -34.4062 -34.4062 -34.4022 -34.4022 -34.4007 -34.4007 -24.7379 -24.7326 -24.7289 -24.7270 -24.7224 -24.7210 -24.7177 -24.7165 -24.2021 -24.2006 -24.1903 -24.1900 -24.1898 -24.1869 -24.1815 -24.1792 -18.5033 -18.5029 -18.5027 -18.5027 -18.5018 -18.5017 -18.5009 -18.5008 -18.3328 -18.3324 -18.3314 -18.3313 -18.3310 -18.3304 -18.3302 -18.3299 -18.3149 -18.3148 -18.3133 -18.3131 -18.3127 -18.3124 -18.3117 -18.3114 -14.3055 -14.3030 -14.2941 -14.2926 -14.2695 -14.2679 -14.2416 -14.2399 -8.2482 -8.2432 -8.2352 -8.2298 -8.1862 -8.1782 -8.1673 -8.1575 -8.1521 -8.1507 -8.1391 -8.1353 -8.0934 -8.0901 -8.0766 -8.0728 -5.4044 -5.4039 -5.2829 -5.2776 -5.1860 -5.1814 -5.1765 -5.1755 -5.1684 -5.1659 -5.1295 -5.1263 -5.1235 -5.1126 -5.0806 -5.0783 -5.0634 -5.0612 -5.0543 -5.0533 -5.0035 -5.0027 -4.9586 -4.9546 -2.2420 -2.2074 -2.1935 -2.1469 -2.0657 -1.9972 -1.9661 -1.9581 -1.8573 -1.8568 -1.7841 -1.7812 -1.7690 -1.7036 -1.7029 -1.6791 -0.0615 -0.0610 0.0087 0.0092 0.0606 0.0609 0.0839 0.0841 5.3206 5.3217 6.3735 6.3739 6.4152 6.4165 6.4936 6.4976 8.2868 8.2904 8.6667 8.6686 8.7588 8.7601 9.6958 9.6982 10.2244 10.2254 10.5495 10.5499 10.6551 10.6564 11.2463 11.2469 11.3107 11.3142 11.3246 11.3271 11.5026 11.5086 11.9345 11.9374 11.9518 11.9648 11.9997 12.0081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 19076 PWs) bands (ev): -46.4578 -46.4578 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4082 -34.4082 -34.4081 -34.4081 -34.4019 -34.4019 -34.4017 -34.4017 -24.7359 -24.7359 -24.7271 -24.7270 -24.7218 -24.7216 -24.7174 -24.7173 -24.2006 -24.2005 -24.1919 -24.1918 -24.1882 -24.1881 -24.1794 -24.1793 -18.5030 -18.5030 -18.5026 -18.5026 -18.5015 -18.5015 -18.5012 -18.5012 -18.3328 -18.3327 -18.3313 -18.3313 -18.3306 -18.3306 -18.3300 -18.3299 -18.3147 -18.3147 -18.3132 -18.3132 -18.3128 -18.3128 -18.3115 -18.3114 -14.2987 -14.2986 -14.2960 -14.2959 -14.2577 -14.2576 -14.2558 -14.2557 -8.2421 -8.2420 -8.2376 -8.2375 -8.1745 -8.1744 -8.1638 -8.1637 -8.1347 -8.1347 -8.1260 -8.1260 -8.1029 -8.1029 -8.0971 -8.0970 -5.3164 -5.3164 -5.3129 -5.3129 -5.1786 -5.1786 -5.1753 -5.1753 -5.1560 -5.1560 -5.1513 -5.1513 -5.1006 -5.1006 -5.0946 -5.0945 -5.0652 -5.0651 -5.0616 -5.0616 -4.9972 -4.9972 -4.9921 -4.9921 -2.2420 -2.2420 -2.1937 -2.1937 -2.0448 -2.0447 -1.9879 -1.9879 -1.8235 -1.8234 -1.7857 -1.7856 -1.7182 -1.7182 -1.6713 -1.6713 -0.0220 -0.0219 -0.0215 -0.0214 0.0675 0.0676 0.0678 0.0678 5.7687 5.7688 5.7724 5.7725 6.4606 6.4606 6.4629 6.4629 8.3895 8.3895 8.3944 8.3944 9.1806 9.1806 9.1872 9.1872 10.4711 10.4711 10.4762 10.4762 10.9824 10.9824 10.9853 10.9853 11.2644 11.2644 11.2742 11.2742 11.8712 11.8713 11.8780 11.8780 12.2840 12.2840 12.2891 12.2892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 19152 PWs) bands (ev): -46.4578 -46.4578 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4073 -34.4073 -34.4072 -34.4072 -34.4028 -34.4028 -34.4027 -34.4027 -24.7361 -24.7360 -24.7270 -24.7270 -24.7205 -24.7205 -24.7186 -24.7185 -24.1977 -24.1976 -24.1956 -24.1955 -24.1885 -24.1884 -24.1781 -24.1781 -18.5027 -18.5027 -18.5027 -18.5027 -18.5017 -18.5017 -18.5016 -18.5016 -18.3330 -18.3330 -18.3314 -18.3313 -18.3304 -18.3304 -18.3302 -18.3302 -18.3142 -18.3142 -18.3139 -18.3139 -18.3129 -18.3129 -18.3114 -18.3114 -14.2929 -14.2928 -14.2912 -14.2911 -14.2634 -14.2633 -14.2620 -14.2619 -8.2373 -8.2372 -8.2344 -8.2344 -8.1640 -8.1639 -8.1607 -8.1607 -8.1364 -8.1364 -8.1351 -8.1351 -8.1090 -8.1090 -8.1031 -8.1030 -5.2763 -5.2762 -5.2753 -5.2753 -5.1859 -5.1859 -5.1857 -5.1857 -5.1326 -5.1326 -5.1290 -5.1290 -5.1160 -5.1160 -5.1140 -5.1140 -5.0671 -5.0670 -5.0639 -5.0638 -5.0246 -5.0246 -5.0207 -5.0207 -2.2485 -2.2484 -2.2082 -2.2082 -2.0681 -2.0680 -2.0322 -2.0322 -1.7889 -1.7889 -1.7665 -1.7664 -1.7148 -1.7148 -1.6513 -1.6513 -0.0088 -0.0087 -0.0084 -0.0083 0.0541 0.0542 0.0543 0.0544 6.0586 6.0586 6.0603 6.0603 6.1115 6.1115 6.1141 6.1142 8.5584 8.5584 8.5608 8.5608 8.7438 8.7438 8.7460 8.7460 10.7984 10.7984 10.7995 10.7995 10.8822 10.8822 10.8836 10.8836 11.8569 11.8569 11.8586 11.8586 11.8965 11.8966 11.8968 11.8969 12.2860 12.2860 12.2918 12.2919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 19208 PWs) bands (ev): -46.4578 -46.4578 -46.4578 -46.4578 -46.4578 -46.4578 -46.4578 -46.4578 -34.4051 -34.4051 -34.4051 -34.4051 -34.4051 -34.4051 -34.4048 -34.4048 -24.7372 -24.7372 -24.7217 -24.7217 -24.7217 -24.7217 -24.7215 -24.7215 -24.1944 -24.1944 -24.1944 -24.1944 -24.1942 -24.1942 -24.1766 -24.1766 -18.5023 -18.5023 -18.5023 -18.5023 -18.5023 -18.5023 -18.5022 -18.5022 -18.3333 -18.3333 -18.3307 -18.3307 -18.3306 -18.3306 -18.3306 -18.3306 -18.3138 -18.3138 -18.3138 -18.3138 -18.3138 -18.3138 -18.3113 -18.3113 -14.2810 -14.2810 -14.2765 -14.2765 -14.2765 -14.2765 -14.2764 -14.2764 -8.2102 -8.2102 -8.2023 -8.2023 -8.2022 -8.2022 -8.2022 -8.2022 -8.1185 -8.1185 -8.1184 -8.1184 -8.1184 -8.1184 -8.1089 -8.1089 -5.1905 -5.1905 -5.1905 -5.1905 -5.1904 -5.1904 -5.1879 -5.1879 -5.1575 -5.1575 -5.1574 -5.1574 -5.1574 -5.1574 -5.1519 -5.1519 -5.0560 -5.0560 -5.0466 -5.0466 -5.0466 -5.0466 -5.0466 -5.0466 -2.2343 -2.2343 -2.1425 -2.1425 -2.1424 -2.1424 -2.1424 -2.1424 -1.7335 -1.7335 -1.7334 -1.7334 -1.7334 -1.7334 -1.6277 -1.6277 0.0220 0.0220 0.0229 0.0229 0.0229 0.0229 0.0230 0.0230 6.1122 6.1122 6.1185 6.1185 6.1185 6.1185 6.1185 6.1185 8.4142 8.4142 8.4194 8.4194 8.4194 8.4194 8.4194 8.4194 11.1714 11.1714 11.1768 11.1768 11.1768 11.1768 11.1768 11.1768 12.2262 12.2262 12.2262 12.2262 12.2263 12.2263 12.2290 12.2290 12.4816 12.4817 12.5109 12.5109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.2500 ( 19161 PWs) bands (ev): -46.4579 -46.4579 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4118 -34.4118 -34.4059 -34.4059 -34.4019 -34.4019 -34.4002 -34.4002 -24.7382 -24.7313 -24.7291 -24.7290 -24.7215 -24.7204 -24.7185 -24.7162 -24.2019 -24.2018 -24.1911 -24.1908 -24.1858 -24.1857 -24.1819 -24.1818 -18.5034 -18.5032 -18.5028 -18.5026 -18.5020 -18.5017 -18.5006 -18.5005 -18.3326 -18.3320 -18.3317 -18.3314 -18.3309 -18.3306 -18.3302 -18.3300 -18.3150 -18.3150 -18.3133 -18.3133 -18.3122 -18.3122 -18.3117 -18.3116 -14.3073 -14.3049 -14.2965 -14.2965 -14.2699 -14.2691 -14.2345 -14.2332 -8.2406 -8.2391 -8.2362 -8.2344 -8.1960 -8.1901 -8.1779 -8.1708 -8.1531 -8.1481 -8.1413 -8.1386 -8.0749 -8.0724 -8.0708 -8.0693 -5.4489 -5.4482 -5.2898 -5.2856 -5.1984 -5.1968 -5.1865 -5.1841 -5.1549 -5.1522 -5.1292 -5.1274 -5.0997 -5.0942 -5.0804 -5.0787 -5.0707 -5.0695 -5.0488 -5.0478 -4.9893 -4.9885 -4.9404 -4.9362 -2.2244 -2.1855 -2.1541 -2.1502 -2.0280 -1.9749 -1.9481 -1.9317 -1.9134 -1.8658 -1.8183 -1.7946 -1.7468 -1.7351 -1.7107 -1.7056 -0.0781 -0.0776 0.0120 0.0123 0.0691 0.0691 0.0896 0.0898 5.1631 5.1635 6.3473 6.3508 6.4384 6.4432 6.9007 6.9031 8.0756 8.0823 8.5713 8.5743 8.9992 9.0021 9.8405 9.8489 10.1999 10.2022 10.5531 10.5626 10.7978 10.8002 10.8884 10.8918 10.9970 10.9987 11.2761 11.2777 11.4061 11.4077 11.8038 11.8060 12.0425 12.0433 12.1738 12.1748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5000 ( 19120 PWs) bands (ev): -46.4579 -46.4579 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4089 -34.4089 -34.4088 -34.4088 -34.4012 -34.4012 -34.4010 -34.4010 -24.7356 -24.7355 -24.7281 -24.7280 -24.7212 -24.7211 -24.7172 -24.7171 -24.2018 -24.2017 -24.1916 -24.1915 -24.1845 -24.1844 -24.1825 -24.1824 -18.5031 -18.5031 -18.5029 -18.5029 -18.5013 -18.5013 -18.5011 -18.5011 -18.3324 -18.3324 -18.3318 -18.3317 -18.3305 -18.3305 -18.3300 -18.3300 -18.3149 -18.3149 -18.3131 -18.3131 -18.3124 -18.3124 -18.3117 -18.3117 -14.3028 -14.3028 -14.3001 -14.3000 -14.2528 -14.2527 -14.2514 -14.2514 -8.2438 -8.2437 -8.2401 -8.2401 -8.1846 -8.1845 -8.1775 -8.1775 -8.1185 -8.1185 -8.1113 -8.1113 -8.1032 -8.1031 -8.0988 -8.0987 -5.3478 -5.3478 -5.3453 -5.3452 -5.1847 -5.1847 -5.1808 -5.1808 -5.1455 -5.1455 -5.1430 -5.1430 -5.1051 -5.1050 -5.0990 -5.0989 -5.0629 -5.0629 -5.0576 -5.0576 -4.9734 -4.9734 -4.9681 -4.9680 -2.2278 -2.2278 -2.1842 -2.1841 -2.0016 -2.0015 -1.9511 -1.9510 -1.8655 -1.8655 -1.8065 -1.8064 -1.7169 -1.7169 -1.7023 -1.7023 -0.0319 -0.0319 -0.0316 -0.0315 0.0778 0.0779 0.0780 0.0781 5.6526 5.6526 5.6561 5.6561 6.6337 6.6337 6.6367 6.6367 8.3827 8.3827 8.3908 8.3908 9.6355 9.6355 9.6444 9.6444 10.0568 10.0568 10.0617 10.0617 10.8047 10.8047 10.8082 10.8082 11.1191 11.1191 11.1236 11.1236 11.6294 11.6295 11.6371 11.6371 12.3726 12.3726 12.3841 12.3842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500-0.2500 ( 19144 PWs) bands (ev): -46.4579 -46.4579 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4107 -34.4107 -34.4061 -34.4061 -34.4024 -34.4024 -34.4006 -34.4006 -24.7379 -24.7326 -24.7288 -24.7270 -24.7224 -24.7212 -24.7176 -24.7165 -24.2020 -24.2007 -24.1903 -24.1901 -24.1899 -24.1868 -24.1814 -24.1793 -18.5033 -18.5030 -18.5027 -18.5027 -18.5018 -18.5017 -18.5008 -18.5008 -18.3328 -18.3324 -18.3315 -18.3313 -18.3310 -18.3304 -18.3302 -18.3299 -18.3150 -18.3147 -18.3133 -18.3131 -18.3128 -18.3125 -18.3117 -18.3114 -14.3054 -14.3030 -14.2942 -14.2927 -14.2695 -14.2678 -14.2416 -14.2399 -8.2481 -8.2431 -8.2353 -8.2299 -8.1862 -8.1781 -8.1674 -8.1574 -8.1522 -8.1506 -8.1391 -8.1352 -8.0933 -8.0900 -8.0766 -8.0728 -5.4044 -5.4039 -5.2829 -5.2776 -5.1860 -5.1813 -5.1765 -5.1756 -5.1684 -5.1658 -5.1295 -5.1263 -5.1235 -5.1126 -5.0805 -5.0782 -5.0634 -5.0613 -5.0543 -5.0533 -5.0035 -5.0028 -4.9586 -4.9546 -2.2420 -2.2073 -2.1935 -2.1469 -2.0658 -1.9971 -1.9661 -1.9581 -1.8573 -1.8568 -1.7840 -1.7812 -1.7690 -1.7036 -1.7029 -1.6791 -0.0615 -0.0610 0.0088 0.0093 0.0605 0.0607 0.0840 0.0842 5.3206 5.3217 6.3735 6.3739 6.4151 6.4164 6.4936 6.4976 8.2868 8.2904 8.6668 8.6686 8.7588 8.7601 9.6958 9.6982 10.2244 10.2254 10.5495 10.5499 10.6551 10.6564 11.2463 11.2469 11.3107 11.3142 11.3246 11.3271 11.5026 11.5086 11.9344 11.9374 11.9518 11.9649 11.9997 12.0081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2500 0.5000 ( 19076 PWs) bands (ev): -46.4578 -46.4578 -46.4578 -46.4578 -46.4577 -46.4577 -46.4577 -46.4577 -34.4082 -34.4082 -34.4081 -34.4081 -34.4019 -34.4019 -34.4017 -34.4017 -24.7359 -24.7358 -24.7271 -24.7269 -24.7218 -24.7218 -24.7174 -24.7173 -24.2005 -24.2005 -24.1919 -24.1919 -24.1881 -24.1881 -24.1794 -24.1794 -18.5030 -18.5030 -18.5026 -18.5026 -18.5015 -18.5015 -18.5012 -18.5012 -18.3328 -18.3327 -18.3314 -18.3313 -18.3305 -18.3305 -18.3300 -18.3299 -18.3147 -18.3147 -18.3132 -18.3132 -18.3128 -18.3128 -18.3114 -18.3114 -14.2987 -14.2986 -14.2960 -14.2959 -14.2577 -14.2576 -14.2558 -14.2558 -8.2421 -8.2421 -8.2375 -8.2375 -8.1745 -8.1745 -8.1638 -8.1637 -8.1347 -8.1347 -8.1260 -8.1260 -8.1029 -8.1029 -8.0971 -8.0971 -5.3164 -5.3164 -5.3129 -5.3129 -5.1786 -5.1786 -5.1753 -5.1753 -5.1560 -5.1560 -5.1514 -5.1513 -5.1006 -5.1005 -5.0946 -5.0945 -5.0652 -5.0651 -5.0616 -5.0615 -4.9972 -4.9972 -4.9921 -4.9921 -2.2420 -2.2420 -2.1937 -2.1937 -2.0448 -2.0447 -1.9879 -1.9879 -1.8234 -1.8234 -1.7857 -1.7856 -1.7182 -1.7181 -1.6713 -1.6713 -0.0220 -0.0219 -0.0215 -0.0214 0.0676 0.0676 0.0678 0.0678 5.7687 5.7688 5.7724 5.7725 6.4606 6.4606 6.4629 6.4629 8.3895 8.3895 8.3944 8.3944 9.1806 9.1806 9.1872 9.1872 10.4711 10.4711 10.4761 10.4761 10.9824 10.9824 10.9853 10.9853 11.2644 11.2644 11.2742 11.2742 11.8713 11.8713 11.8780 11.8780 12.2840 12.2840 12.2891 12.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4658 ev ! total energy = -839.86046400 Ry Harris-Foulkes estimate = -839.86046400 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -871.74980068 Ry hartree contribution = 488.09783306 Ry xc contribution = -201.73938365 Ry ewald contribution = -254.46911273 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NaBrO3.save init_run : 9.38s CPU 5.34s WALL ( 1 calls) electrons : 279.54s CPU 205.53s WALL ( 1 calls) Called by init_run: wfcinit : 8.25s CPU 4.69s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 233.24s CPU 180.98s WALL ( 12 calls) sum_band : 44.47s CPU 23.58s WALL ( 12 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 13 calls) v_h : 0.04s CPU 0.02s WALL ( 13 calls) v_xc : 0.32s CPU 0.18s WALL ( 13 calls) newd : 0.90s CPU 0.47s WALL ( 13 calls) mix_rho : 0.29s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.27s WALL ( 350 calls) cegterg : 229.21s CPU 178.85s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.37s CPU 0.70s WALL ( 168 calls) addusdens : 0.56s CPU 0.34s WALL ( 12 calls) Called by *egterg: h_psi : 148.22s CPU 103.37s WALL ( 774 calls) s_psi : 9.06s CPU 6.94s WALL ( 774 calls) g_psi : 0.20s CPU 0.17s WALL ( 592 calls) cdiaghg : 49.80s CPU 47.88s WALL ( 760 calls) cegterg:over : 9.59s CPU 9.58s WALL ( 592 calls) cegterg:upda : 8.05s CPU 6.98s WALL ( 592 calls) cegterg:last : 2.39s CPU 2.39s WALL ( 168 calls) cdiaghg:chol : 2.14s CPU 2.12s WALL ( 760 calls) cdiaghg:inve : 1.78s CPU 1.68s WALL ( 760 calls) cdiaghg:para : 3.78s CPU 3.71s WALL ( 1520 calls) Called by h_psi: h_psi:vloc : 127.98s CPU 88.39s WALL ( 774 calls) h_psi:vnl : 19.84s CPU 14.66s WALL ( 774 calls) add_vuspsi : 9.39s CPU 6.95s WALL ( 774 calls) General routines calbec : 16.72s CPU 10.91s WALL ( 942 calls) fft : 1.04s CPU 0.54s WALL ( 387 calls) ffts : 0.16s CPU 0.09s WALL ( 100 calls) fftw : 155.44s CPU 101.97s WALL ( 368020 calls) interpolate : 0.40s CPU 0.21s WALL ( 100 calls) Parallel routines fft_scatter : 105.90s CPU 73.52s WALL ( 368507 calls) PWSCF : 5m 0.24s CPU 3m46.89s WALL This run was terminated on: 22:17:43 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=