Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27: 6 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 84 22 7522 7482 1042 Max 87 85 23 7531 7511 1055 Sum 3067 3055 823 270991 269899 37803 bravais-lattice index = 14 lattice parameter (alat) = 11.7671 a.u. unit-cell volume = 2790.0153 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 11.767135 celldm(2)= 1.000000 celldm(3)= 1.977260 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.977260 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.505750 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Mn 15.00 54.93800 Mn( 1.00) Ca 10.00 40.07800 Ca( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1685835), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1685835), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1685835), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1685835), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1685835), wk = 0.0800000 k( 11) = ( -0.2000000 -0.3464102 0.1685835), wk = 0.0800000 k( 12) = ( -0.2000000 -0.5773503 0.1685835), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 270991 G-vectors FFT dimensions: ( 72, 72, 135) Smooth grid: 269899 G-vectors FFT dimensions: ( 72, 72, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.00 Mb ( 1912, 240) NL pseudopotentials 8.99 Mb ( 956, 616) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7531) G-vector shells 0.03 Mb ( 3624) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 28.01 Mb ( 1912, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 4.51 Mb ( 616, 2, 240) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 199.94064, renormalised to 200.00000 Starting wfc are 312 randomized atomic wfcs total cpu time spent up to now is 16.6 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 total cpu time spent up to now is 83.4 secs total energy = -1509.78982899 Ry Harris-Foulkes estimate = -1518.73617667 Ry estimated scf accuracy < 11.39670932 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-03, avg # of iterations = 5.1 total cpu time spent up to now is 149.4 secs total energy = -1504.25090315 Ry Harris-Foulkes estimate = -1532.28683696 Ry estimated scf accuracy < 97.09246974 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-03, avg # of iterations = 5.0 total cpu time spent up to now is 204.4 secs total energy = -1513.85706349 Ry Harris-Foulkes estimate = -1520.36293228 Ry estimated scf accuracy < 32.66944241 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-03, avg # of iterations = 7.2 total cpu time spent up to now is 250.2 secs total energy = -1516.12294712 Ry Harris-Foulkes estimate = -1516.23816194 Ry estimated scf accuracy < 1.79814399 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-04, avg # of iterations = 7.2 total cpu time spent up to now is 313.6 secs total energy = -1516.74048525 Ry Harris-Foulkes estimate = -1516.83549578 Ry estimated scf accuracy < 1.45533389 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 343.5 secs total energy = -1516.65580813 Ry Harris-Foulkes estimate = -1516.75864889 Ry estimated scf accuracy < 0.75086061 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 2.1 total cpu time spent up to now is 375.1 secs total energy = -1516.60193018 Ry Harris-Foulkes estimate = -1516.68232522 Ry estimated scf accuracy < 0.20230673 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 8.5 total cpu time spent up to now is 447.7 secs total energy = -1516.77026795 Ry Harris-Foulkes estimate = -1516.81331439 Ry estimated scf accuracy < 3.52251031 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.1 total cpu time spent up to now is 477.8 secs total energy = -1516.72568769 Ry Harris-Foulkes estimate = -1516.79260859 Ry estimated scf accuracy < 2.97224817 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.5 total cpu time spent up to now is 508.6 secs total energy = -1516.69689098 Ry Harris-Foulkes estimate = -1516.73651894 Ry estimated scf accuracy < 1.63662811 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.1 total cpu time spent up to now is 540.3 secs total energy = -1516.64805745 Ry Harris-Foulkes estimate = -1516.70304156 Ry estimated scf accuracy < 1.02149748 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 4.8 total cpu time spent up to now is 577.8 secs total energy = -1516.66783703 Ry Harris-Foulkes estimate = -1516.66433990 Ry estimated scf accuracy < 0.24301389 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.1 total cpu time spent up to now is 607.9 secs total energy = -1516.63674342 Ry Harris-Foulkes estimate = -1516.66928133 Ry estimated scf accuracy < 0.32779313 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.2 total cpu time spent up to now is 639.8 secs total energy = -1516.64837180 Ry Harris-Foulkes estimate = -1516.64962903 Ry estimated scf accuracy < 0.01931502 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-06, avg # of iterations = 10.5 total cpu time spent up to now is 708.3 secs total energy = -1516.65109822 Ry Harris-Foulkes estimate = -1516.65119366 Ry estimated scf accuracy < 0.00302616 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.7 total cpu time spent up to now is 742.0 secs total energy = -1516.65106169 Ry Harris-Foulkes estimate = -1516.65124021 Ry estimated scf accuracy < 0.00237510 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 1.0 total cpu time spent up to now is 771.9 secs total energy = -1516.65096254 Ry Harris-Foulkes estimate = -1516.65111307 Ry estimated scf accuracy < 0.00124737 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-07, avg # of iterations = 2.5 total cpu time spent up to now is 804.7 secs total energy = -1516.65089713 Ry Harris-Foulkes estimate = -1516.65103356 Ry estimated scf accuracy < 0.00052647 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 4.8 total cpu time spent up to now is 852.6 secs total energy = -1516.65091005 Ry Harris-Foulkes estimate = -1516.65122613 Ry estimated scf accuracy < 0.00131974 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 4.9 total cpu time spent up to now is 894.0 secs total energy = -1516.65099922 Ry Harris-Foulkes estimate = -1516.65102992 Ry estimated scf accuracy < 0.00015771 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-08, avg # of iterations = 3.8 total cpu time spent up to now is 930.7 secs total energy = -1516.65100754 Ry Harris-Foulkes estimate = -1516.65102105 Ry estimated scf accuracy < 0.00003397 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 4.4 total cpu time spent up to now is 978.1 secs total energy = -1516.65101791 Ry Harris-Foulkes estimate = -1516.65101891 Ry estimated scf accuracy < 0.00001303 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 1.3 total cpu time spent up to now is 1009.8 secs total energy = -1516.65101710 Ry Harris-Foulkes estimate = -1516.65101834 Ry estimated scf accuracy < 0.00000570 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 3.9 total cpu time spent up to now is 1047.2 secs total energy = -1516.65101791 Ry Harris-Foulkes estimate = -1516.65101819 Ry estimated scf accuracy < 0.00000121 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-10, avg # of iterations = 3.6 total cpu time spent up to now is 1085.4 secs total energy = -1516.65101807 Ry Harris-Foulkes estimate = -1516.65101809 Ry estimated scf accuracy < 0.00000008 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-11, avg # of iterations = 4.5 total cpu time spent up to now is 1152.8 secs total energy = -1516.65101812 Ry Harris-Foulkes estimate = -1516.65101813 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-12, avg # of iterations = 4.1 total cpu time spent up to now is 1191.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33667 PWs) bands (ev): -70.2666 -70.2666 -70.2626 -70.2626 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2173 -39.2173 -38.3917 -38.3917 -38.3915 -38.3915 -31.4424 -31.4424 -31.4156 -31.4156 -31.4041 -31.4041 -31.3770 -31.3770 -31.3732 -31.3732 -31.3732 -31.3732 -31.3487 -31.3487 -31.3487 -31.3487 -31.3481 -31.3481 -31.3480 -31.3480 -31.3234 -31.3234 -31.3234 -31.3234 -12.9496 -12.9496 -12.9092 -12.9092 -12.8937 -12.8937 -12.8440 -12.8440 -12.8387 -12.8387 -12.8282 -12.8282 -12.8082 -12.8082 -12.8041 -12.8041 -12.7817 -12.7817 -12.7370 -12.7370 -12.6932 -12.6932 -12.6383 -12.6383 -12.5346 -12.5346 -12.5047 -12.5047 -12.4974 -12.4974 -12.4953 -12.4953 -12.4939 -12.4939 -12.4902 -12.4902 -12.4385 -12.4385 -12.3866 -12.3866 -12.3854 -12.3854 -12.3641 -12.3641 -12.3625 -12.3625 -12.3572 -12.3572 -12.3317 -12.3317 -12.2879 -12.2879 -12.2534 -12.2534 -12.2466 -12.2466 -12.2352 -12.2352 -12.2017 -12.2017 -12.1436 -12.1436 -12.1322 -12.1322 -12.1266 -12.1266 -12.1199 -12.1199 -12.1097 -12.1097 -12.0912 -12.0912 -5.2308 -5.2308 -5.1624 -5.1624 -4.5265 -4.5265 -4.5264 -4.5264 -4.5186 -4.5186 -4.5186 -4.5186 -3.2762 -3.2762 -3.2247 -3.2247 -3.0657 -3.0657 -3.0571 -3.0571 4.4117 4.4117 4.4325 4.4325 4.4556 4.4556 4.4784 4.4784 4.4909 4.4909 4.5351 4.5351 5.0144 5.0144 5.2103 5.2103 5.3191 5.3191 5.3233 5.3233 5.3272 5.3272 5.3316 5.3316 5.5894 5.5894 5.5978 5.5978 5.7424 5.7424 5.7545 5.7545 6.0403 6.0403 6.0446 6.0446 6.3700 6.3700 6.7603 6.7603 6.7632 6.7632 6.9591 6.9591 7.0153 7.0153 7.0196 7.0196 7.0794 7.0794 7.0798 7.0798 7.0982 7.0982 7.0989 7.0989 7.2626 7.2626 7.2920 7.2920 7.3099 7.3099 7.8129 7.8129 9.3009 9.3009 9.3279 9.3279 9.3281 9.3281 9.3579 9.3579 9.7306 9.7306 9.8969 9.8969 10.4287 10.4287 10.4562 10.4562 10.6702 10.6702 10.7011 10.7011 11.1782 11.1782 11.5044 11.5044 11.5062 11.5062 11.6046 11.6046 11.6846 11.6846 11.6908 11.6908 11.6941 11.6941 11.7785 11.7785 11.9456 11.9456 12.3274 12.3275 12.3457 12.3457 12.3475 12.3475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9878 0.9878 0.9174 0.9174 0.9163 0.9163 0.5513 0.5513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1686 ( 33732 PWs) bands (ev): -70.2657 -70.2657 -70.2655 -70.2655 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2174 -39.2174 -38.3916 -38.3916 -38.3916 -38.3916 -31.4382 -31.4382 -31.4269 -31.4269 -31.3927 -31.3927 -31.3813 -31.3813 -31.3699 -31.3699 -31.3699 -31.3699 -31.3608 -31.3608 -31.3608 -31.3608 -31.3359 -31.3359 -31.3359 -31.3359 -31.3267 -31.3267 -31.3267 -31.3267 -12.9164 -12.9164 -12.9060 -12.9060 -12.8975 -12.8975 -12.8397 -12.8397 -12.8319 -12.8319 -12.8232 -12.8232 -12.8187 -12.8187 -12.8126 -12.8126 -12.8100 -12.8100 -12.7925 -12.7925 -12.6447 -12.6447 -12.6341 -12.6341 -12.5379 -12.5379 -12.5231 -12.5231 -12.5001 -12.5001 -12.4853 -12.4853 -12.4801 -12.4801 -12.4717 -12.4717 -12.4473 -12.4473 -12.4340 -12.4340 -12.3923 -12.3923 -12.3908 -12.3908 -12.3551 -12.3551 -12.3445 -12.3445 -12.2791 -12.2791 -12.2552 -12.2552 -12.2551 -12.2551 -12.2318 -12.2318 -12.2207 -12.2207 -12.2074 -12.2074 -12.1670 -12.1670 -12.1467 -12.1467 -12.1299 -12.1299 -12.1269 -12.1269 -12.1078 -12.1078 -12.0988 -12.0988 -5.2140 -5.2140 -5.1800 -5.1800 -4.5265 -4.5265 -4.5264 -4.5264 -4.5187 -4.5187 -4.5186 -4.5186 -3.2630 -3.2630 -3.2373 -3.2373 -3.0636 -3.0636 -3.0593 -3.0593 4.4228 4.4228 4.4436 4.4436 4.4441 4.4441 4.4659 4.4659 4.4997 4.4997 4.5225 4.5225 5.0588 5.0588 5.1552 5.1552 5.3211 5.3211 5.3226 5.3226 5.3252 5.3252 5.3268 5.3268 5.6226 5.6226 5.6320 5.6320 5.6981 5.6981 5.7093 5.7093 6.0414 6.0414 6.0435 6.0435 6.4892 6.4892 6.7560 6.7560 6.8210 6.8210 6.8239 6.8239 6.9406 6.9406 6.9436 6.9436 7.1001 7.1001 7.1009 7.1009 7.1022 7.1022 7.1031 7.1031 7.2957 7.2957 7.3051 7.3051 7.4500 7.4500 7.6941 7.6941 9.3008 9.3008 9.3223 9.3223 9.3286 9.3286 9.3513 9.3513 9.8179 9.8179 9.9062 9.9062 10.4861 10.4862 10.5139 10.5139 10.6092 10.6092 10.6386 10.6386 11.1970 11.1970 11.4283 11.4283 11.5361 11.5361 11.5398 11.5398 11.6285 11.6285 11.6343 11.6343 11.6359 11.6359 11.7170 11.7170 12.0123 12.0124 12.1868 12.1868 12.4757 12.4758 12.5557 12.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.9879 0.9438 0.9438 0.9139 0.9139 0.6655 0.6655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 33717 PWs) bands (ev): -70.2658 -70.2658 -70.2649 -70.2649 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2174 -39.2174 -38.3916 -38.3916 -38.3916 -38.3916 -31.4364 -31.4364 -31.4099 -31.4099 -31.3992 -31.3992 -31.3790 -31.3790 -31.3736 -31.3736 -31.3724 -31.3724 -31.3543 -31.3543 -31.3526 -31.3526 -31.3490 -31.3490 -31.3483 -31.3483 -31.3278 -31.3278 -31.3235 -31.3235 -12.9365 -12.9365 -12.9059 -12.9059 -12.8812 -12.8812 -12.8455 -12.8455 -12.8323 -12.8323 -12.8285 -12.8285 -12.8021 -12.8021 -12.7934 -12.7934 -12.7747 -12.7747 -12.7311 -12.7311 -12.6971 -12.6971 -12.6290 -12.6290 -12.5318 -12.5318 -12.5163 -12.5163 -12.4955 -12.4955 -12.4913 -12.4913 -12.4748 -12.4748 -12.4582 -12.4582 -12.4287 -12.4287 -12.3955 -12.3955 -12.3919 -12.3919 -12.3747 -12.3747 -12.3528 -12.3528 -12.3496 -12.3496 -12.3326 -12.3326 -12.3057 -12.3057 -12.2651 -12.2651 -12.2478 -12.2478 -12.2380 -12.2380 -12.2104 -12.2104 -12.1651 -12.1651 -12.1544 -12.1544 -12.1321 -12.1321 -12.1316 -12.1316 -12.1217 -12.1217 -12.1072 -12.1072 -5.1820 -5.1820 -5.1332 -5.1332 -4.5477 -4.5477 -4.5457 -4.5457 -4.5333 -4.5333 -4.5294 -4.5294 -3.2529 -3.2529 -3.2218 -3.2218 -3.0758 -3.0758 -3.0722 -3.0722 4.1719 4.1719 4.2524 4.2524 4.3807 4.3807 4.4068 4.4068 4.7009 4.7009 4.7081 4.7081 5.0397 5.0397 5.0909 5.0909 5.2732 5.2732 5.2926 5.2926 5.4201 5.4201 5.4330 5.4330 5.4681 5.4681 5.5698 5.5698 5.7509 5.7509 5.8467 5.8467 6.3274 6.3274 6.3387 6.3387 6.4601 6.4601 6.6810 6.6810 6.7704 6.7704 6.8626 6.8626 6.9259 6.9259 6.9280 6.9280 7.0546 7.0546 7.1591 7.1591 7.1646 7.1646 7.1672 7.1672 7.2443 7.2443 7.2631 7.2631 7.4936 7.4936 7.8395 7.8395 9.2455 9.2455 9.3207 9.3207 9.3627 9.3627 9.3856 9.3856 9.8037 9.8037 9.9359 9.9359 10.2951 10.2951 10.3080 10.3080 10.3993 10.3993 10.4913 10.4913 11.0646 11.0646 11.2235 11.2235 11.2480 11.2480 11.3306 11.3306 11.5814 11.5814 11.8348 11.8348 11.9147 11.9147 12.1523 12.1524 12.1546 12.1546 12.2094 12.2094 12.2370 12.2370 12.3499 12.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9499 0.9499 0.4641 0.4641 0.1378 0.1378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1686 ( 33718 PWs) bands (ev): -70.2657 -70.2657 -70.2651 -70.2651 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2174 -39.2174 -38.3916 -38.3916 -38.3916 -38.3916 -31.4323 -31.4323 -31.4212 -31.4212 -31.3878 -31.3878 -31.3766 -31.3766 -31.3756 -31.3756 -31.3703 -31.3703 -31.3663 -31.3663 -31.3612 -31.3612 -31.3406 -31.3406 -31.3361 -31.3361 -31.3312 -31.3312 -31.3269 -31.3269 -12.9075 -12.9075 -12.8998 -12.8998 -12.8851 -12.8851 -12.8393 -12.8393 -12.8305 -12.8305 -12.8248 -12.8248 -12.8162 -12.8162 -12.8095 -12.8095 -12.7897 -12.7897 -12.7788 -12.7788 -12.6490 -12.6490 -12.6300 -12.6300 -12.5333 -12.5333 -12.5235 -12.5235 -12.4906 -12.4906 -12.4859 -12.4859 -12.4684 -12.4684 -12.4596 -12.4596 -12.4380 -12.4380 -12.4321 -12.4321 -12.3929 -12.3929 -12.3854 -12.3854 -12.3589 -12.3589 -12.3501 -12.3501 -12.2806 -12.2806 -12.2699 -12.2699 -12.2634 -12.2634 -12.2345 -12.2345 -12.2230 -12.2230 -12.2152 -12.2152 -12.1731 -12.1731 -12.1595 -12.1595 -12.1446 -12.1446 -12.1424 -12.1424 -12.1277 -12.1277 -12.1174 -12.1174 -5.1699 -5.1699 -5.1455 -5.1455 -4.5474 -4.5474 -4.5460 -4.5460 -4.5325 -4.5325 -4.5303 -4.5303 -3.2450 -3.2450 -3.2294 -3.2294 -3.0749 -3.0749 -3.0731 -3.0731 4.1928 4.1928 4.2339 4.2339 4.3847 4.3847 4.3995 4.3995 4.7013 4.7013 4.7065 4.7065 5.0533 5.0533 5.0790 5.0790 5.2761 5.2761 5.2857 5.2857 5.4066 5.4066 5.4186 5.4186 5.5152 5.5152 5.5641 5.5641 5.7616 5.7616 5.8116 5.8116 6.3280 6.3280 6.3325 6.3325 6.5229 6.5229 6.6750 6.6750 6.7753 6.7753 6.8281 6.8281 6.8771 6.8771 6.9417 6.9417 7.0823 7.0823 7.1426 7.1426 7.1703 7.1703 7.1734 7.1734 7.2491 7.2491 7.2584 7.2584 7.5686 7.5686 7.7396 7.7396 9.2832 9.2832 9.3276 9.3276 9.3456 9.3456 9.3650 9.3650 9.8964 9.8964 9.9686 9.9686 10.2837 10.2837 10.2935 10.2935 10.4322 10.4322 10.4746 10.4746 11.1026 11.1026 11.1668 11.1668 11.2628 11.2628 11.3175 11.3175 11.4079 11.4079 11.6140 11.6140 11.9613 11.9613 12.0516 12.0516 12.1196 12.1196 12.1266 12.1266 12.4104 12.4105 12.5958 12.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9192 0.9192 0.7517 0.7517 0.4214 0.4214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 33715 PWs) bands (ev): -70.2655 -70.2655 -70.2649 -70.2649 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2174 -39.2174 -38.3916 -38.3916 -38.3916 -38.3916 -31.4224 -31.4224 -31.3965 -31.3965 -31.3927 -31.3927 -31.3877 -31.3877 -31.3745 -31.3745 -31.3676 -31.3676 -31.3633 -31.3633 -31.3616 -31.3616 -31.3497 -31.3497 -31.3488 -31.3488 -31.3379 -31.3379 -31.3238 -31.3238 -12.9109 -12.9109 -12.8969 -12.8969 -12.8569 -12.8569 -12.8460 -12.8460 -12.8277 -12.8277 -12.8181 -12.8181 -12.7828 -12.7828 -12.7720 -12.7720 -12.7452 -12.7452 -12.7359 -12.7359 -12.7091 -12.7091 -12.6584 -12.6584 -12.5288 -12.5288 -12.5226 -12.5226 -12.4878 -12.4878 -12.4635 -12.4635 -12.4558 -12.4558 -12.4270 -12.4270 -12.4187 -12.4187 -12.4048 -12.4048 -12.3847 -12.3847 -12.3736 -12.3736 -12.3589 -12.3589 -12.3429 -12.3429 -12.3186 -12.3186 -12.3038 -12.3038 -12.2927 -12.2927 -12.2726 -12.2726 -12.2484 -12.2484 -12.2395 -12.2395 -12.1981 -12.1981 -12.1942 -12.1942 -12.1689 -12.1689 -12.1353 -12.1353 -12.1310 -12.1310 -12.1200 -12.1200 -5.0934 -5.0934 -5.0803 -5.0803 -4.5947 -4.5947 -4.5855 -4.5855 -4.5546 -4.5546 -4.5431 -4.5431 -3.2074 -3.2074 -3.2026 -3.2026 -3.1095 -3.1095 -3.1020 -3.1020 4.0514 4.0514 4.1045 4.1045 4.2718 4.2718 4.3130 4.3130 4.7600 4.7600 4.7900 4.7900 5.0256 5.0256 5.0566 5.0566 5.1803 5.1803 5.2315 5.2315 5.3994 5.3994 5.4711 5.4711 5.5235 5.5235 5.6504 5.6504 5.9975 5.9975 6.0396 6.0396 6.5963 6.5963 6.6159 6.6159 6.6484 6.6484 6.6685 6.6685 6.7157 6.7157 6.7634 6.7634 6.7921 6.7921 6.8735 6.8735 7.0949 7.0949 7.1290 7.1290 7.1600 7.1600 7.2381 7.2381 7.2891 7.2891 7.3042 7.3042 7.6554 7.6554 7.8900 7.8900 9.2580 9.2580 9.3528 9.3528 9.3916 9.3916 9.4423 9.4423 9.7579 9.7579 9.7977 9.7977 9.9625 9.9625 9.9870 9.9870 10.2567 10.2567 10.3855 10.3855 10.9390 10.9390 10.9609 10.9609 11.1874 11.1874 11.4417 11.4417 11.5120 11.5120 11.5735 11.5735 11.6003 11.6003 11.8481 11.8481 12.0973 12.0973 12.2098 12.2098 12.3927 12.3927 12.4705 12.4710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.6407 0.6407 0.0936 0.0936 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1686 ( 33739 PWs) bands (ev): -70.2656 -70.2656 -70.2655 -70.2655 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2174 -39.2174 -38.3916 -38.3916 -38.3916 -38.3916 -31.4184 -31.4184 -31.4078 -31.4078 -31.3891 -31.3891 -31.3793 -31.3793 -31.3764 -31.3764 -31.3710 -31.3710 -31.3657 -31.3657 -31.3618 -31.3618 -31.3517 -31.3517 -31.3418 -31.3418 -31.3364 -31.3364 -31.3272 -31.3272 -12.8948 -12.8948 -12.8777 -12.8777 -12.8668 -12.8668 -12.8380 -12.8380 -12.8251 -12.8251 -12.8174 -12.8174 -12.8095 -12.8095 -12.7881 -12.7881 -12.7620 -12.7620 -12.7451 -12.7451 -12.6804 -12.6804 -12.6615 -12.6615 -12.5278 -12.5278 -12.5170 -12.5170 -12.4870 -12.4870 -12.4721 -12.4721 -12.4666 -12.4666 -12.4498 -12.4498 -12.4287 -12.4287 -12.4066 -12.4066 -12.3770 -12.3770 -12.3654 -12.3654 -12.3601 -12.3601 -12.3389 -12.3389 -12.3042 -12.3042 -12.2912 -12.2912 -12.2760 -12.2760 -12.2665 -12.2665 -12.2276 -12.2276 -12.2230 -12.2230 -12.1947 -12.1947 -12.1923 -12.1923 -12.1703 -12.1703 -12.1576 -12.1576 -12.1480 -12.1480 -12.1375 -12.1375 -5.0901 -5.0901 -5.0835 -5.0835 -4.5924 -4.5924 -4.5877 -4.5877 -4.5518 -4.5518 -4.5460 -4.5460 -3.2061 -3.2061 -3.2036 -3.2036 -3.1078 -3.1078 -3.1040 -3.1040 4.0654 4.0654 4.0918 4.0918 4.2805 4.2805 4.3014 4.3014 4.7654 4.7654 4.7800 4.7800 5.0330 5.0330 5.0482 5.0482 5.1937 5.1937 5.2184 5.2184 5.4097 5.4097 5.4400 5.4400 5.5728 5.5728 5.6307 5.6307 6.0077 6.0077 6.0281 6.0281 6.5976 6.5976 6.6129 6.6129 6.6450 6.6450 6.6462 6.6462 6.7054 6.7054 6.7412 6.7412 6.8568 6.8568 6.8918 6.8918 7.0961 7.0961 7.1109 7.1109 7.1798 7.1798 7.2168 7.2168 7.2929 7.2929 7.3007 7.3007 7.6954 7.6954 7.8096 7.8096 9.2992 9.2992 9.3444 9.3444 9.3920 9.3920 9.4169 9.4169 9.8257 9.8257 9.9101 9.9101 9.9539 9.9539 10.0168 10.0168 10.2046 10.2046 10.2720 10.2720 10.9872 10.9872 11.0270 11.0270 11.1422 11.1422 11.3206 11.3206 11.4614 11.4614 11.5004 11.5004 11.5147 11.5147 11.6708 11.6708 12.2555 12.2555 12.4159 12.4159 12.4269 12.4269 12.5368 12.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.7685 0.7685 0.0910 0.0910 0.0158 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 33705 PWs) bands (ev): -70.2654 -70.2654 -70.2647 -70.2647 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2174 -39.2174 -38.3916 -38.3916 -38.3916 -38.3916 -31.4260 -31.4260 -31.3999 -31.3999 -31.3906 -31.3906 -31.3890 -31.3890 -31.3744 -31.3744 -31.3643 -31.3643 -31.3641 -31.3641 -31.3605 -31.3605 -31.3496 -31.3496 -31.3488 -31.3488 -31.3354 -31.3354 -31.3238 -31.3238 -12.9149 -12.9149 -12.8953 -12.8953 -12.8591 -12.8591 -12.8437 -12.8437 -12.8290 -12.8290 -12.8151 -12.8151 -12.7902 -12.7902 -12.7838 -12.7838 -12.7646 -12.7646 -12.7307 -12.7307 -12.7067 -12.7067 -12.6453 -12.6453 -12.5317 -12.5317 -12.5210 -12.5210 -12.4952 -12.4952 -12.4681 -12.4681 -12.4604 -12.4604 -12.4290 -12.4290 -12.4166 -12.4166 -12.4017 -12.4017 -12.3953 -12.3953 -12.3747 -12.3747 -12.3567 -12.3567 -12.3476 -12.3476 -12.3247 -12.3247 -12.3078 -12.3078 -12.2789 -12.2789 -12.2555 -12.2555 -12.2441 -12.2441 -12.2293 -12.2293 -12.1949 -12.1949 -12.1906 -12.1906 -12.1634 -12.1634 -12.1333 -12.1333 -12.1288 -12.1288 -12.1204 -12.1204 -5.1126 -5.1126 -5.0914 -5.0914 -4.5770 -4.5770 -4.5733 -4.5733 -4.5543 -4.5543 -4.5468 -4.5468 -3.2149 -3.2149 -3.2083 -3.2083 -3.0997 -3.0997 -3.0989 -3.0989 4.0747 4.0747 4.1496 4.1496 4.2707 4.2707 4.3115 4.3115 4.7511 4.7511 4.7843 4.7843 5.0230 5.0230 5.0750 5.0750 5.1769 5.1769 5.2492 5.2492 5.4581 5.4581 5.4783 5.4783 5.6029 5.6029 5.6179 5.6179 5.7906 5.7906 5.9619 5.9619 6.5253 6.5253 6.5685 6.5685 6.6442 6.6442 6.6917 6.6917 6.7318 6.7318 6.7966 6.7966 6.8795 6.8795 6.9638 6.9638 6.9641 6.9641 7.1154 7.1154 7.1496 7.1496 7.1762 7.1762 7.3186 7.3186 7.3393 7.3393 7.6218 7.6218 7.8808 7.8808 9.2822 9.2822 9.3278 9.3278 9.3997 9.3997 9.4078 9.4078 9.7882 9.7882 9.8079 9.8079 10.0106 10.0106 10.0448 10.0448 10.3438 10.3438 10.4105 10.4105 10.8913 10.8913 10.9257 10.9257 11.1528 11.1528 11.3542 11.3542 11.6168 11.6168 11.8417 11.8417 11.8571 11.8571 11.9254 11.9254 11.9691 11.9691 12.1839 12.1839 12.3017 12.3017 12.3300 12.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.9183 0.9183 0.0540 0.0540 0.0305 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1686 ( 33695 PWs) bands (ev): -70.2650 -70.2650 -70.2649 -70.2649 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2174 -39.2174 -38.3916 -38.3916 -38.3916 -38.3916 -31.4220 -31.4220 -31.4112 -31.4112 -31.3854 -31.3854 -31.3793 -31.3793 -31.3757 -31.3757 -31.3710 -31.3710 -31.3684 -31.3684 -31.3618 -31.3618 -31.3488 -31.3488 -31.3390 -31.3390 -31.3365 -31.3365 -31.3272 -31.3272 -12.8914 -12.8914 -12.8848 -12.8848 -12.8643 -12.8643 -12.8359 -12.8359 -12.8248 -12.8248 -12.8215 -12.8215 -12.8095 -12.8095 -12.7949 -12.7949 -12.7730 -12.7730 -12.7649 -12.7649 -12.6694 -12.6694 -12.6498 -12.6498 -12.5302 -12.5302 -12.5227 -12.5227 -12.4910 -12.4910 -12.4711 -12.4711 -12.4637 -12.4637 -12.4486 -12.4486 -12.4286 -12.4286 -12.4183 -12.4183 -12.3837 -12.3837 -12.3718 -12.3718 -12.3561 -12.3561 -12.3532 -12.3532 -12.2902 -12.2902 -12.2843 -12.2843 -12.2696 -12.2696 -12.2505 -12.2505 -12.2300 -12.2300 -12.2178 -12.2178 -12.1910 -12.1910 -12.1881 -12.1881 -12.1661 -12.1661 -12.1553 -12.1553 -12.1449 -12.1449 -12.1369 -12.1369 -5.1072 -5.1072 -5.0966 -5.0966 -4.5761 -4.5761 -4.5742 -4.5742 -4.5525 -4.5525 -4.5487 -4.5487 -3.2132 -3.2132 -3.2099 -3.2099 -3.0995 -3.0995 -3.0991 -3.0991 4.0932 4.0932 4.1302 4.1302 4.2809 4.2809 4.3012 4.3012 4.7584 4.7584 4.7750 4.7750 5.0364 5.0364 5.0626 5.0626 5.1905 5.1905 5.2257 5.2257 5.4848 5.4848 5.5156 5.5156 5.5524 5.5524 5.5827 5.5827 5.8532 5.8532 5.9331 5.9331 6.5595 6.5595 6.5840 6.5840 6.6206 6.6206 6.6602 6.6602 6.7437 6.7437 6.8183 6.8183 6.8378 6.8378 6.9171 6.9171 7.0489 7.0489 7.1331 7.1331 7.1409 7.1409 7.1485 7.1485 7.3238 7.3238 7.3342 7.3342 7.6705 7.6705 7.7968 7.7968 9.3223 9.3223 9.3416 9.3416 9.3817 9.3817 9.3901 9.3901 9.8323 9.8323 9.9059 9.9059 10.0261 10.0261 10.1120 10.1120 10.2605 10.2605 10.2782 10.2782 10.9984 10.9984 11.0045 11.0045 11.1028 11.1028 11.2977 11.2977 11.3554 11.3554 11.5442 11.5442 12.0211 12.0211 12.0265 12.0265 12.0546 12.0546 12.0915 12.0915 12.3636 12.3636 12.4115 12.4115 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 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0.5774-0.0000 ( 33690 PWs) bands (ev): -70.2649 -70.2649 -70.2647 -70.2647 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2174 -39.2174 -38.3916 -38.3916 -38.3916 -38.3916 -31.4141 -31.4141 -31.4005 -31.4005 -31.3886 -31.3886 -31.3809 -31.3809 -31.3752 -31.3752 -31.3752 -31.3752 -31.3697 -31.3697 -31.3551 -31.3551 -31.3502 -31.3502 -31.3492 -31.3492 -31.3442 -31.3442 -31.3240 -31.3240 -12.8963 -12.8963 -12.8878 -12.8878 -12.8456 -12.8456 -12.8352 -12.8352 -12.8249 -12.8249 -12.8037 -12.8037 -12.7792 -12.7792 -12.7653 -12.7653 -12.7527 -12.7527 -12.7335 -12.7335 -12.7173 -12.7173 -12.6949 -12.6949 -12.5350 -12.5350 -12.5147 -12.5147 -12.4893 -12.4893 -12.4785 -12.4785 -12.4422 -12.4422 -12.4255 -12.4255 -12.4164 -12.4164 -12.4069 -12.4069 -12.3943 -12.3943 -12.3752 -12.3752 -12.3446 -12.3446 -12.3235 -12.3235 -12.3025 -12.3025 -12.3016 -12.3016 -12.2859 -12.2859 -12.2675 -12.2675 -12.2621 -12.2621 -12.2409 -12.2409 -12.2189 -12.2189 -12.2113 -12.2113 -12.1916 -12.1916 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occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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4.7930 4.7930 5.0423 5.0423 5.0789 5.0789 5.1240 5.1240 5.1708 5.1708 5.5022 5.5022 5.5643 5.5643 5.6342 5.6342 5.6965 5.6965 5.9236 5.9236 5.9326 5.9326 6.5052 6.5052 6.6779 6.6779 6.7225 6.7225 6.7602 6.7602 6.7988 6.7988 6.8149 6.8149 6.8638 6.8638 6.8867 6.8867 7.0439 7.0439 7.0488 7.0488 7.1045 7.1045 7.1094 7.1094 7.4061 7.4061 7.4531 7.4531 7.7046 7.7046 7.8287 7.8287 9.3506 9.3506 9.3766 9.3766 9.4084 9.4084 9.4232 9.4232 9.7869 9.7869 9.8286 9.8286 9.8874 9.8874 9.9217 9.9217 9.9870 9.9870 10.2362 10.2362 10.9717 10.9717 11.1303 11.1303 11.1764 11.1764 11.2626 11.2626 11.3485 11.3485 11.4382 11.4382 11.6814 11.6814 11.9032 11.9032 12.0426 12.0426 12.1130 12.1130 12.4219 12.4219 12.4370 12.4370 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 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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 0.6772 0.6772 0.2375 0.2375 0.0290 0.0290 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.1686 ( 33695 PWs) bands (ev): -70.2650 -70.2650 -70.2649 -70.2649 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2174 -39.2174 -38.3916 -38.3916 -38.3916 -38.3916 -31.4220 -31.4220 -31.4112 -31.4112 -31.3854 -31.3854 -31.3793 -31.3793 -31.3757 -31.3757 -31.3710 -31.3710 -31.3684 -31.3684 -31.3618 -31.3618 -31.3488 -31.3488 -31.3390 -31.3390 -31.3365 -31.3365 -31.3272 -31.3272 -12.8914 -12.8914 -12.8848 -12.8848 -12.8643 -12.8643 -12.8359 -12.8359 -12.8248 -12.8248 -12.8215 -12.8215 -12.8095 -12.8095 -12.7950 -12.7950 -12.7730 -12.7730 -12.7649 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7.1409 7.1409 7.1485 7.1485 7.3238 7.3238 7.3342 7.3342 7.6705 7.6705 7.7968 7.7968 9.3223 9.3223 9.3416 9.3416 9.3817 9.3817 9.3901 9.3901 9.8323 9.8323 9.9059 9.9059 10.0261 10.0261 10.1120 10.1120 10.2605 10.2605 10.2782 10.2782 10.9984 10.9984 11.0045 11.0045 11.1028 11.1028 11.2977 11.2977 11.3555 11.3555 11.5442 11.5442 12.0211 12.0211 12.0265 12.0265 12.0546 12.0546 12.0915 12.0915 12.3636 12.3636 12.4115 12.4115 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.5774 0.1686 ( 33705 PWs) bands (ev): -70.2654 -70.2654 -70.2646 -70.2646 -40.2121 -40.2121 -40.2121 -40.2121 -39.2174 -39.2174 -39.2174 -39.2174 -38.3916 -38.3916 -38.3916 -38.3916 -31.4102 -31.4102 -31.3998 -31.3998 -31.3968 -31.3968 -31.3867 -31.3867 -31.3717 -31.3717 -31.3696 -31.3696 -31.3624 -31.3624 -31.3590 -31.3590 -31.3582 -31.3582 -31.3480 -31.3480 -31.3368 -31.3368 -31.3274 -31.3274 -12.8809 -12.8809 -12.8673 -12.8673 -12.8521 -12.8521 -12.8319 -12.8319 -12.8195 -12.8195 -12.8126 -12.8126 -12.8056 -12.8056 -12.7833 -12.7833 -12.7487 -12.7487 -12.7378 -12.7378 -12.7071 -12.7071 -12.6979 -12.6979 -12.5274 -12.5274 -12.5122 -12.5122 -12.4884 -12.4884 -12.4862 -12.4862 -12.4685 -12.4685 -12.4555 -12.4555 -12.4163 -12.4163 -12.4064 -12.4064 -12.3745 -12.3745 -12.3543 -12.3543 -12.3359 -12.3359 -12.3273 -12.3273 -12.3075 -12.3075 -12.3016 -12.3016 -12.2727 -12.2727 -12.2637 -12.2637 -12.2280 -12.2280 -12.2218 -12.2218 -12.2113 -12.2113 -12.2061 -12.2061 -12.1910 -12.1910 -12.1629 -12.1629 -12.1509 -12.1509 -12.1436 -12.1436 -5.0656 -5.0656 -5.0630 -5.0630 -4.5953 -4.5953 -4.5918 -4.5918 -4.5672 -4.5672 -4.5629 -4.5629 -3.1823 -3.1823 -3.1777 -3.1777 -3.1318 -3.1318 -3.1297 -3.1297 4.0828 4.0828 4.0974 4.0974 4.1992 4.1992 4.2139 4.2139 4.7609 4.7609 4.7930 4.7930 5.0423 5.0423 5.0789 5.0789 5.1240 5.1240 5.1708 5.1708 5.5022 5.5022 5.5643 5.5643 5.6342 5.6342 5.6966 5.6966 5.9236 5.9236 5.9326 5.9326 6.5051 6.5051 6.6780 6.6780 6.7225 6.7225 6.7603 6.7603 6.7987 6.7987 6.8149 6.8149 6.8636 6.8636 6.8869 6.8869 7.0440 7.0440 7.0487 7.0487 7.1046 7.1046 7.1093 7.1093 7.4061 7.4061 7.4532 7.4532 7.7045 7.7045 7.8287 7.8287 9.3506 9.3506 9.3766 9.3766 9.4084 9.4084 9.4232 9.4232 9.7869 9.7869 9.8286 9.8286 9.8874 9.8874 9.9217 9.9217 9.9870 9.9870 10.2362 10.2362 10.9717 10.9717 11.1303 11.1303 11.1764 11.1764 11.2626 11.2626 11.3485 11.3485 11.4382 11.4382 11.6814 11.6814 11.9032 11.9032 12.0426 12.0426 12.1130 12.1130 12.4218 12.4218 12.4370 12.4370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6771 0.6771 0.2375 0.2375 0.0290 0.0290 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.3607 ev ! total energy = -1516.65101812 Ry Harris-Foulkes estimate = -1516.65101813 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -723.91316101 Ry hartree contribution = 432.20456306 Ry xc contribution = -249.24207488 Ry ewald contribution = -975.69789695 Ry smearing contrib. (-TS) = -0.00244833 Ry convergence has been achieved in 27 iterations Writing output data file Ca6MnN5.save init_run : 20.98s CPU 15.10s WALL ( 1 calls) electrons : 1551.13s CPU 1175.03s WALL ( 1 calls) Called by init_run: wfcinit : 18.94s CPU 13.74s WALL ( 1 calls) potinit : 0.22s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 1231.44s CPU 1007.19s WALL ( 27 calls) sum_band : 294.46s CPU 152.96s WALL ( 27 calls) v_of_rho : 0.77s CPU 0.40s WALL ( 28 calls) v_h : 0.04s CPU 0.03s WALL ( 28 calls) v_xc : 0.73s CPU 0.38s WALL ( 28 calls) newd : 22.78s CPU 13.31s WALL ( 28 calls) mix_rho : 1.20s CPU 0.62s WALL ( 27 calls) Called by c_bands: init_us_2 : 8.22s CPU 4.33s WALL ( 660 calls) cegterg : 1133.52s CPU 956.20s WALL ( 324 calls) Called by sum_band: sum_band:bec : 19.09s CPU 9.73s WALL ( 324 calls) addusdens : 9.84s CPU 6.76s WALL ( 27 calls) Called by *egterg: h_psi : 640.07s CPU 468.43s WALL ( 1654 calls) s_psi : 82.48s CPU 82.14s WALL ( 1654 calls) g_psi : 2.08s CPU 2.22s WALL ( 1318 calls) cdiaghg : 207.40s CPU 210.45s WALL ( 1642 calls) cegterg:over : 69.19s CPU 69.09s WALL ( 1318 calls) cegterg:upda : 62.86s CPU 65.87s WALL ( 1318 calls) cegterg:last : 24.64s CPU 24.71s WALL ( 324 calls) cdiaghg:chol : 14.04s CPU 14.34s WALL ( 1642 calls) cdiaghg:inve : 10.67s CPU 10.80s WALL ( 1642 calls) cdiaghg:para : 21.53s CPU 21.58s WALL ( 3284 calls) Called by h_psi: h_psi:vloc : 473.84s CPU 303.47s WALL ( 1654 calls) h_psi:vnl : 159.69s CPU 159.95s WALL ( 1654 calls) add_vuspsi : 80.38s CPU 80.51s WALL ( 1654 calls) General routines calbec : 171.99s CPU 126.60s WALL ( 1978 calls) fft : 2.48s CPU 1.27s WALL ( 852 calls) ffts : 0.53s CPU 0.26s WALL ( 220 calls) fftw : 592.65s CPU 354.58s WALL ( 942240 calls) interpolate : 0.94s CPU 0.49s WALL ( 220 calls) Parallel routines fft_scatter : 180.09s CPU 135.38s WALL ( 943312 calls) PWSCF : 26m26.34s CPU 20m15.98s WALL This run was terminated on: 0:47:22 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=