Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:42:35 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 138 87 24 4790 2395 356 Max 139 88 26 4793 2410 357 Sum 4993 3145 889 172467 86501 12825 bravais-lattice index = 14 lattice parameter (alat) = 15.1367 a.u. unit-cell volume = 1811.0870 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.136705 celldm(2)= 1.000000 celldm(3)= 0.602996 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 0.602996 ) 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 1.658385 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) F 7.00 18.99840 F( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2763975), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5527950), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8291925), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2763975), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 0.5527950), wk = 0.0625000 k( 8) = ( 0.0000000 0.2886751 -0.8291925), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2763975), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5527950), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8291925), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2763975), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5527950), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8291925), wk = 0.0625000 k( 17) = ( 0.0000000 0.2886751 -0.2763975), wk = 0.0625000 k( 18) = ( 0.0000000 0.2886751 -0.5527950), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 17) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0625000 k( 18) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0625000 Dense grid: 172467 G-vectors FFT dimensions: ( 90, 90, 54) Smooth grid: 86501 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 618, 172) NL pseudopotentials 1.67 Mb ( 309, 354) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4790) G-vector shells 0.02 Mb ( 2222) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.49 Mb ( 618, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 1.86 Mb ( 354, 2, 172) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 143.99991, renormalised to 144.00000 Starting wfc are 168 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 8.1 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 30.5 secs total energy = -937.79697284 Ry Harris-Foulkes estimate = -940.14246812 Ry estimated scf accuracy < 3.11318909 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 3.9 total cpu time spent up to now is 55.2 secs total energy = -938.50900536 Ry Harris-Foulkes estimate = -940.07643210 Ry estimated scf accuracy < 3.18296646 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 2.1 total cpu time spent up to now is 70.9 secs total energy = -939.18236270 Ry Harris-Foulkes estimate = -939.18683569 Ry estimated scf accuracy < 0.01644503 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 5.7 total cpu time spent up to now is 99.4 secs total energy = -939.18869393 Ry Harris-Foulkes estimate = -939.18908771 Ry estimated scf accuracy < 0.00068741 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 3.3 total cpu time spent up to now is 119.5 secs total energy = -939.18889601 Ry Harris-Foulkes estimate = -939.18895062 Ry estimated scf accuracy < 0.00011704 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-08, avg # of iterations = 2.0 total cpu time spent up to now is 135.9 secs total energy = -939.18891931 Ry Harris-Foulkes estimate = -939.18891948 Ry estimated scf accuracy < 0.00000114 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-10, avg # of iterations = 3.0 total cpu time spent up to now is 157.9 secs total energy = -939.18891968 Ry Harris-Foulkes estimate = -939.18891982 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 174.9 secs total energy = -939.18891976 Ry Harris-Foulkes estimate = -939.18891977 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 192.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10785 PWs) bands (ev): -26.8236 -26.8236 -26.7604 -26.7604 -26.6733 -26.6733 -24.1436 -24.1436 -24.1186 -24.1186 -23.7426 -23.7426 -23.3938 -23.3938 -23.3880 -23.3880 -23.2456 -23.2456 -23.2400 -23.2400 -23.1559 -23.1559 -23.1501 -23.1501 -22.2019 -22.2019 -22.2019 -22.2019 -22.1462 -22.1462 -22.1461 -22.1461 -22.1452 -22.1452 -22.1451 -22.1451 -11.8822 -11.8822 -11.6676 -11.6676 -11.6077 -11.6077 -7.9190 -7.9190 -7.9075 -7.9075 -7.7677 -7.7677 -7.7022 -7.7022 -7.6904 -7.6904 -7.6535 -7.6535 -7.6400 -7.6400 -7.6030 -7.6030 -7.5890 -7.5890 -5.5146 -5.5146 -5.1361 -5.1361 -5.0968 -5.0968 -4.9288 -4.9288 -4.8951 -4.8951 -4.7731 -4.7731 -4.7557 -4.7557 -4.7438 -4.7438 -4.7304 -4.7304 -4.3716 -4.3716 -4.3622 -4.3622 -4.2977 -4.2977 -4.2844 -4.2844 -4.0457 -4.0457 -4.0317 -4.0317 -3.0593 -3.0593 -3.0504 -3.0504 -2.9875 -2.9875 -2.9808 -2.9808 -2.8031 -2.8031 -2.8003 -2.8003 -2.7794 -2.7794 -2.6929 -2.6929 -2.5232 -2.5232 -2.4384 -2.4384 -2.3642 -2.3642 -2.3526 -2.3526 -2.3194 -2.3194 -2.2953 -2.2953 -1.9633 -1.9633 -1.7906 -1.7906 -1.7657 -1.7657 -1.7337 -1.7337 -1.4934 -1.4934 -1.4236 -1.4236 -1.4028 -1.4028 -1.2224 -1.2224 -1.1889 -1.1889 -1.1812 -1.1812 -1.1768 -1.1768 -1.1505 -1.1505 -1.1386 -1.1386 4.8884 4.8884 5.4412 5.4412 5.5330 5.5330 9.3878 9.3878 9.4370 9.4370 9.5399 9.5399 9.5911 9.5911 10.0123 10.0123 10.0705 10.0705 10.0837 10.0837 10.8682 10.8682 11.6561 11.6561 11.7093 11.7093 12.5066 12.5069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2764 ( 10797 PWs) bands (ev): -26.8150 -26.8150 -26.7533 -26.7533 -26.6692 -26.6692 -24.1576 -24.1576 -24.1324 -24.1324 -23.7537 -23.7537 -23.3887 -23.3887 -23.3828 -23.3828 -23.2398 -23.2398 -23.2341 -23.2341 -23.1519 -23.1519 -23.1461 -23.1461 -22.2065 -22.2065 -22.2065 -22.2065 -22.1535 -22.1535 -22.1534 -22.1534 -22.1519 -22.1519 -22.1518 -22.1518 -11.8347 -11.8347 -11.6339 -11.6339 -11.5934 -11.5934 -7.9389 -7.9389 -7.9174 -7.9174 -7.7778 -7.7778 -7.6967 -7.6967 -7.6849 -7.6849 -7.6539 -7.6539 -7.6407 -7.6407 -7.5920 -7.5920 -7.5783 -7.5783 -5.4438 -5.4438 -5.0664 -5.0664 -5.0238 -5.0238 -4.9116 -4.9116 -4.8789 -4.8789 -4.8171 -4.8171 -4.7953 -4.7953 -4.7737 -4.7737 -4.7494 -4.7494 -4.3934 -4.3934 -4.3867 -4.3867 -4.2937 -4.2937 -4.2885 -4.2885 -4.1200 -4.1200 -4.1081 -4.1081 -2.9981 -2.9981 -2.9953 -2.9953 -2.9255 -2.9255 -2.9145 -2.9145 -2.9119 -2.9119 -2.8472 -2.8472 -2.7633 -2.7633 -2.7597 -2.7597 -2.6487 -2.6487 -2.4104 -2.4104 -2.3547 -2.3547 -2.3447 -2.3447 -2.3051 -2.3051 -2.2825 -2.2825 -1.9890 -1.9890 -1.7803 -1.7803 -1.7784 -1.7784 -1.7487 -1.7487 -1.4776 -1.4776 -1.4076 -1.4076 -1.3856 -1.3856 -1.2345 -1.2345 -1.1991 -1.1991 -1.1988 -1.1988 -1.1872 -1.1872 -1.1555 -1.1555 -1.1486 -1.1486 5.0448 5.0448 5.4893 5.4893 5.5764 5.5764 9.3514 9.3514 9.4017 9.4017 9.5936 9.5936 9.6469 9.6469 9.9809 9.9809 10.0318 10.0318 10.0418 10.0418 10.8499 10.8499 11.6530 11.6530 11.8088 11.8088 12.4853 12.4855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5528 ( 10796 PWs) bands (ev): -26.7973 -26.7973 -26.7388 -26.7388 -26.6614 -26.6614 -24.1858 -24.1858 -24.1600 -24.1600 -23.7761 -23.7761 -23.3782 -23.3782 -23.3724 -23.3724 -23.2278 -23.2278 -23.2221 -23.2221 -23.1438 -23.1438 -23.1381 -23.1381 -22.2157 -22.2157 -22.2156 -22.2156 -22.1678 -22.1678 -22.1677 -22.1677 -22.1661 -22.1661 -22.1660 -22.1660 -11.7256 -11.7256 -11.5820 -11.5820 -11.5610 -11.5610 -7.9713 -7.9713 -7.9456 -7.9456 -7.7984 -7.7984 -7.6855 -7.6855 -7.6737 -7.6737 -7.6488 -7.6488 -7.6362 -7.6362 -7.5739 -7.5739 -7.5607 -7.5607 -5.2716 -5.2716 -4.9120 -4.9120 -4.9038 -4.9038 -4.8833 -4.8833 -4.8827 -4.8827 -4.8730 -4.8730 -4.8481 -4.8481 -4.8390 -4.8390 -4.8123 -4.8123 -4.3835 -4.3835 -4.3821 -4.3821 -4.2877 -4.2877 -4.2835 -4.2835 -4.2400 -4.2400 -4.2356 -4.2356 -3.2555 -3.2555 -3.1936 -3.1936 -2.9316 -2.9316 -2.8948 -2.8948 -2.8917 -2.8917 -2.7895 -2.7895 -2.7835 -2.7835 -2.6993 -2.6993 -2.6906 -2.6906 -2.3420 -2.3420 -2.3189 -2.3189 -2.3170 -2.3170 -2.2683 -2.2683 -2.2499 -2.2499 -2.0591 -2.0591 -1.7985 -1.7985 -1.7731 -1.7731 -1.7586 -1.7586 -1.4296 -1.4296 -1.3807 -1.3807 -1.3575 -1.3575 -1.2748 -1.2748 -1.2468 -1.2468 -1.2242 -1.2242 -1.2031 -1.2031 -1.1698 -1.1698 -1.1689 -1.1689 5.3677 5.3677 5.5825 5.5825 5.6505 5.6505 9.3670 9.3670 9.4201 9.4201 9.6085 9.6085 9.6662 9.6662 9.9364 9.9364 9.9979 9.9979 10.0178 10.0178 10.5783 10.5783 11.8471 11.8471 11.9444 11.9444 12.5273 12.5327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8292 ( 10844 PWs) bands (ev): -26.7882 -26.7882 -26.7315 -26.7315 -26.6575 -26.6575 -24.1999 -24.1999 -24.1739 -24.1739 -23.7873 -23.7873 -23.3729 -23.3729 -23.3671 -23.3671 -23.2217 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-1.2130 -1.1814 -1.1814 -1.1776 -1.1776 5.5593 5.5593 5.6258 5.6258 5.6591 5.6591 9.4382 9.4382 9.4932 9.4932 9.5431 9.5431 9.6020 9.6020 9.9309 9.9309 9.9910 9.9910 10.1929 10.1929 10.2249 10.2249 11.9705 11.9705 12.0363 12.0363 12.5978 12.5980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 10812 PWs) bands (ev): -26.8143 -26.8143 -26.7680 -26.7680 -26.6756 -26.6756 -24.1401 -24.1401 -24.1218 -24.1218 -23.7434 -23.7434 -23.3944 -23.3944 -23.3876 -23.3876 -23.2393 -23.2393 -23.2284 -23.2284 -23.1679 -23.1679 -23.1546 -23.1546 -22.2018 -22.2018 -22.2009 -22.2009 -22.1478 -22.1478 -22.1478 -22.1478 -22.1447 -22.1447 -22.1437 -22.1437 -11.8422 -11.8422 -11.6864 -11.6864 -11.6330 -11.6330 -7.9206 -7.9206 -7.9161 -7.9161 -7.7796 -7.7796 -7.7026 -7.7026 -7.6856 -7.6856 -7.6568 -7.6568 -7.6411 -7.6411 -7.5905 -7.5905 -7.5798 -7.5798 -5.4882 -5.4882 -5.2353 -5.2353 -5.1104 -5.1104 -4.9466 -4.9466 -4.8920 -4.8920 -4.8808 -4.8808 -4.8069 -4.8069 -4.6048 -4.6048 -4.5925 -4.5925 -4.3616 -4.3616 -4.3477 -4.3477 -4.2297 -4.2297 -4.2125 -4.2125 -4.1076 -4.1076 -4.0623 -4.0623 -3.0762 -3.0762 -3.0644 -3.0644 -2.9922 -2.9922 -2.9841 -2.9841 -2.8400 -2.8400 -2.8349 -2.8349 -2.7365 -2.7365 -2.7153 -2.7153 -2.5227 -2.5227 -2.4446 -2.4446 -2.4178 -2.4178 -2.3620 -2.3620 -2.2055 -2.2055 -2.1775 -2.1775 -1.9801 -1.9801 -1.8617 -1.8617 -1.8321 -1.8321 -1.7639 -1.7639 -1.4428 -1.4428 -1.3995 -1.3995 -1.3781 -1.3781 -1.2515 -1.2515 -1.2332 -1.2332 -1.2033 -1.2033 -1.1811 -1.1811 -1.1623 -1.1623 -1.1369 -1.1369 5.0042 5.0042 5.3995 5.3995 5.5128 5.5128 9.3599 9.3599 9.3839 9.3839 9.5487 9.5487 9.6302 9.6302 9.8200 9.8200 10.0236 10.0236 10.5034 10.5034 10.9225 10.9225 11.6240 11.6240 11.7366 11.7366 11.9677 11.9677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2764 ( 10813 PWs) bands (ev): -26.8062 -26.8062 -26.7608 -26.7608 -26.6710 -26.6710 -24.1544 -24.1544 -24.1357 -24.1357 -23.7545 -23.7545 -23.3890 -23.3890 -23.3824 -23.3824 -23.2341 -23.2341 -23.2235 -23.2235 -23.1626 -23.1626 -23.1502 -23.1502 -22.2064 -22.2064 -22.2057 -22.2057 -22.1546 -22.1546 -22.1539 -22.1539 -22.1518 -22.1518 -22.1515 -22.1515 -11.7982 -11.7982 -11.6532 -11.6532 -11.6142 -11.6142 -7.9380 -7.9380 -7.9287 -7.9287 -7.7896 -7.7896 -7.6974 -7.6974 -7.6812 -7.6812 -7.6524 -7.6524 -7.6415 -7.6415 -7.5818 -7.5818 -7.5728 -7.5728 -5.4198 -5.4198 -5.1668 -5.1668 -5.0431 -5.0431 -4.9476 -4.9476 -4.8909 -4.8909 -4.8613 -4.8613 -4.8063 -4.8063 -4.6372 -4.6372 -4.6174 -4.6174 -4.3951 -4.3951 -4.3799 -4.3799 -4.2583 -4.2583 -4.2496 -4.2496 -4.1743 -4.1743 -4.1314 -4.1314 -3.0149 -3.0149 -2.9879 -2.9879 -2.9435 -2.9435 -2.9357 -2.9357 -2.9050 -2.9050 -2.8673 -2.8673 -2.8062 -2.8062 -2.7313 -2.7313 -2.6503 -2.6503 -2.4161 -2.4161 -2.3947 -2.3947 -2.3372 -2.3372 -2.2003 -2.2003 -2.1933 -2.1933 -1.9949 -1.9949 -1.8503 -1.8503 -1.8266 -1.8266 -1.7759 -1.7759 -1.4433 -1.4433 -1.3859 -1.3859 -1.3652 -1.3652 -1.2617 -1.2617 -1.2420 -1.2420 -1.2127 -1.2127 -1.1912 -1.1912 -1.1726 -1.1726 -1.1458 -1.1458 5.1416 5.1416 5.4571 5.4571 5.5613 5.5613 9.3518 9.3518 9.4229 9.4229 9.5062 9.5062 9.6653 9.6653 9.8423 9.8423 9.9971 9.9971 10.3927 10.3927 10.9247 10.9247 11.7075 11.7075 11.7932 11.7932 11.8488 11.8488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5528 ( 10797 PWs) bands (ev): -26.7896 -26.7896 -26.7462 -26.7462 -26.6620 -26.6620 -24.1831 -24.1831 -24.1635 -24.1635 -23.7768 -23.7768 -23.3780 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-1.2586 -1.2586 -1.2369 -1.2369 -1.2131 -1.2131 -1.1927 -1.1927 -1.1661 -1.1661 5.4205 5.4205 5.5716 5.5716 5.6463 5.6463 9.3716 9.3716 9.4525 9.4525 9.5669 9.5669 9.6220 9.6220 9.8887 9.8887 9.9832 9.9832 10.2833 10.2833 10.7136 10.7136 11.7417 11.7417 11.8650 11.8650 12.0281 12.0281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.8292 ( 10812 PWs) bands (ev): -26.7811 -26.7811 -26.7388 -26.7388 -26.6575 -26.6575 -24.1975 -24.1975 -24.1774 -24.1774 -23.7880 -23.7880 -23.3724 -23.3724 -23.3663 -23.3663 -23.2202 -23.2202 -23.2079 -23.2079 -23.1465 -23.1465 -23.1354 -23.1354 -22.2201 -22.2201 -22.2199 -22.2199 -22.1750 -22.1750 -22.1747 -22.1747 -22.1743 -22.1743 -22.1738 -22.1738 -11.6298 -11.6298 -11.5992 -11.5992 -11.5436 -11.5436 -7.9883 -7.9883 -7.9702 -7.9702 -7.8219 -7.8219 -7.6800 -7.6800 -7.6678 -7.6678 -7.6481 -7.6481 -7.6256 -7.6256 -7.5602 -7.5602 -7.5494 -7.5494 -5.1705 -5.1705 -4.9769 -4.9769 -4.9570 -4.9570 -4.8935 -4.8935 -4.8503 -4.8503 -4.8150 -4.8150 -4.7937 -4.7937 -4.7479 -4.7479 -4.6525 -4.6525 -4.4392 -4.4392 -4.4019 -4.4019 -4.3757 -4.3757 -4.3382 -4.3382 -4.2675 -4.2675 -4.2304 -4.2304 -3.4327 -3.4327 -3.4092 -3.4092 -3.0964 -3.0964 -2.8364 -2.8364 -2.8328 -2.8328 -2.7638 -2.7638 -2.7477 -2.7477 -2.6542 -2.6542 -2.6236 -2.6236 -2.3125 -2.3125 -2.3056 -2.3056 -2.2784 -2.2784 -2.2363 -2.2363 -2.2131 -2.2131 -2.0484 -2.0484 -1.8378 -1.8378 -1.8011 -1.8011 -1.7569 -1.7569 -1.3987 -1.3987 -1.3737 -1.3737 -1.3573 -1.3573 -1.3219 -1.3219 -1.2707 -1.2707 -1.2488 -1.2488 -1.2243 -1.2243 -1.2025 -1.2025 -1.1784 -1.1784 5.5770 5.5770 5.6265 5.6265 5.6707 5.6707 9.4210 9.4210 9.4732 9.4732 9.5680 9.5680 9.6017 9.6017 9.9141 9.9141 9.9876 9.9876 10.3786 10.3786 10.4218 10.4218 11.7033 11.7033 11.9535 11.9535 12.4110 12.4112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 10820 PWs) bands (ev): -26.7995 -26.7995 -26.7809 -26.7809 -26.6781 -26.6781 -24.1345 -24.1345 -24.1269 -24.1269 -23.7443 -23.7443 -23.3955 -23.3955 -23.3847 -23.3847 -23.2345 -23.2345 -23.2154 -23.2154 -23.1833 -23.1833 -23.1573 -23.1573 -22.2018 -22.2018 -22.1999 -22.1999 -22.1487 -22.1487 -22.1481 -22.1481 -22.1456 -22.1456 -22.1429 -22.1429 -11.7581 -11.7581 -11.7468 -11.7468 -11.6608 -11.6608 -7.9294 -7.9294 -7.9158 -7.9158 -7.7922 -7.7922 -7.7056 -7.7056 -7.6794 -7.6794 -7.6613 -7.6613 -7.6207 -7.6207 -7.5981 -7.5981 -7.5709 -7.5709 -5.4298 -5.4298 -5.3561 -5.3561 -5.1226 -5.1226 -4.9819 -4.9819 -4.9316 -4.9316 -4.9057 -4.9057 -4.6366 -4.6366 -4.6181 -4.6181 -4.5558 -4.5558 -4.3176 -4.3176 -4.3089 -4.3089 -4.2209 -4.2209 -4.1543 -4.1543 -4.1419 -4.1419 -4.1149 -4.1149 -3.1031 -3.1031 -3.0528 -3.0528 -3.0029 -3.0029 -2.9921 -2.9921 -2.8809 -2.8809 -2.8214 -2.8214 -2.7392 -2.7392 -2.7109 -2.7109 -2.5206 -2.5206 -2.4718 -2.4718 -2.4030 -2.4030 -2.2766 -2.2766 -2.1888 -2.1888 -2.1356 -2.1356 -2.0239 -2.0239 -1.9254 -1.9254 -1.8721 -1.8721 -1.7868 -1.7868 -1.3915 -1.3915 -1.3619 -1.3619 -1.3504 -1.3504 -1.2790 -1.2790 -1.2496 -1.2496 -1.2414 -1.2414 -1.2153 -1.2153 -1.1901 -1.1901 -1.1275 -1.1275 5.1976 5.1976 5.2843 5.2843 5.4885 5.4885 9.3408 9.3408 9.3452 9.3452 9.4901 9.4901 9.6798 9.6798 9.8120 9.8120 10.0009 10.0009 10.9725 10.9725 10.9733 10.9733 11.1661 11.1661 11.8260 11.8260 11.9266 11.9266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2764 ( 10818 PWs) bands (ev): -26.7921 -26.7921 -26.7735 -26.7735 -26.6730 -26.6730 -24.1492 -24.1492 -24.1408 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-1.3563 -1.3563 -1.2823 -1.2823 -1.2527 -1.2527 -1.2449 -1.2449 -1.2186 -1.2186 -1.2032 -1.2032 -1.1375 -1.1375 5.2995 5.2995 5.3700 5.3700 5.5400 5.5400 9.3669 9.3669 9.3972 9.3972 9.4841 9.4841 9.6337 9.6337 9.8187 9.8187 9.9955 9.9955 10.7597 10.7597 11.0223 11.0223 11.2176 11.2176 11.7982 11.7982 11.9460 11.9460 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 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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 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 = 0.0000-0.5774-0.8292 ( 10804 PWs) bands (ev): -26.7695 -26.7695 -26.7506 -26.7506 -26.6575 -26.6575 -24.1931 -24.1931 -24.1829 -24.1829 -23.7887 -23.7887 -23.3719 -23.3719 -23.3655 -23.3655 -23.2206 -23.2206 -23.1908 -23.1908 -23.1621 -23.1621 -23.1349 -23.1349 -22.2200 -22.2200 -22.2196 -22.2196 -22.1751 -22.1751 -22.1750 -22.1750 -22.1749 -22.1749 -22.1737 -22.1737 -11.6077 -11.6077 -11.5977 -11.5977 -11.5690 -11.5690 -7.9890 -7.9890 -7.9802 -7.9802 -7.8352 -7.8352 -7.6806 -7.6806 -7.6668 -7.6668 -7.6552 -7.6552 -7.6177 -7.6177 -7.5528 -7.5528 -7.5451 -7.5451 -5.1307 -5.1307 -5.0344 -5.0344 -5.0075 -5.0075 -4.8464 -4.8464 -4.8271 -4.8271 -4.7592 -4.7592 -4.7578 -4.7578 -4.7067 -4.7067 -4.5995 -4.5995 -4.4549 -4.4549 -4.4302 -4.4302 -4.3935 -4.3935 -4.3764 -4.3764 -4.3544 -4.3544 -4.2043 -4.2043 -3.4351 -3.4351 -3.4243 -3.4243 -3.1087 -3.1087 -2.8164 -2.8164 -2.8044 -2.8044 -2.7936 -2.7936 -2.7652 -2.7652 -2.6303 -2.6303 -2.6027 -2.6027 -2.3252 -2.3252 -2.3225 -2.3225 -2.3098 -2.3098 -2.2064 -2.2064 -2.1309 -2.1309 -1.9500 -1.9500 -1.9293 -1.9293 -1.8539 -1.8539 -1.7494 -1.7494 -1.4138 -1.4138 -1.3893 -1.3893 -1.3632 -1.3632 -1.2967 -1.2967 -1.2714 -1.2714 -1.2563 -1.2563 -1.2487 -1.2487 -1.2319 -1.2319 -1.1747 -1.1747 5.5997 5.5997 5.6221 5.6221 5.6824 5.6824 9.3947 9.3947 9.4743 9.4743 9.5854 9.5854 9.5973 9.5973 9.8941 9.8941 9.9949 9.9949 10.5796 10.5796 10.8846 10.8846 11.1610 11.1610 11.7708 11.7708 12.2996 12.2996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 10815 PWs) bands (ev): -26.8002 -26.8002 -26.7801 -26.7801 -26.6782 -26.6782 -24.1347 -24.1347 -24.1267 -24.1267 -23.7443 -23.7443 -23.3929 -23.3929 -23.3863 -23.3863 -23.2420 -23.2420 -23.2086 -23.2086 -23.1848 -23.1848 -23.1562 -23.1562 -22.2013 -22.2013 -22.2004 -22.2004 -22.1490 -22.1490 -22.1474 -22.1474 -22.1451 -22.1451 -22.1439 -22.1439 -11.7786 -11.7786 -11.7140 -11.7140 -11.6731 -11.6731 -7.9251 -7.9251 -7.9208 -7.9208 -7.7917 -7.7917 -7.6997 -7.6997 -7.6854 -7.6854 -7.6596 -7.6596 -7.6219 -7.6219 -7.5905 -7.5905 -7.5792 -7.5792 -5.4397 -5.4397 -5.3394 -5.3394 -5.1453 -5.1453 -4.9619 -4.9619 -4.9231 -4.9231 -4.9139 -4.9139 -4.6644 -4.6644 -4.5644 -4.5644 -4.5458 -4.5458 -4.3433 -4.3433 -4.3375 -4.3375 -4.2355 -4.2355 -4.1494 -4.1494 -4.1447 -4.1447 -4.0957 -4.0957 -3.0728 -3.0728 -3.0609 -3.0609 -3.0106 -3.0106 -3.0030 -3.0030 -2.8330 -2.8330 -2.8271 -2.8271 -2.7419 -2.7419 -2.7304 -2.7304 -2.5205 -2.5205 -2.4598 -2.4598 -2.4105 -2.4105 -2.3237 -2.3237 -2.2499 -2.2499 -2.0432 -2.0432 -2.0105 -2.0105 -1.9204 -1.9204 -1.8936 -1.8936 -1.7843 -1.7843 -1.4001 -1.4001 -1.3701 -1.3701 -1.3578 -1.3578 -1.2661 -1.2661 -1.2514 -1.2514 -1.2281 -1.2281 -1.2073 -1.2073 -1.1775 -1.1775 -1.1525 -1.1525 5.1688 5.1688 5.3301 5.3301 5.4715 5.4715 9.3081 9.3081 9.3896 9.3896 9.4783 9.4783 9.6658 9.6658 9.8528 9.8528 9.9761 9.9761 10.8833 10.8833 10.9893 10.9893 11.4192 11.4192 11.5122 11.5122 11.8548 11.8548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2764 ( 10831 PWs) bands (ev): -26.7926 -26.7926 -26.7728 -26.7728 -26.6731 -26.6731 -24.1492 -24.1492 -24.1408 -24.1408 -23.7554 -23.7554 -23.3876 -23.3876 -23.3813 -23.3813 -23.2364 -23.2364 -23.2044 -23.2044 -23.1793 -23.1793 -23.1510 -23.1510 -22.2060 -22.2060 -22.2052 -22.2052 -22.1555 -22.1555 -22.1542 -22.1542 -22.1521 -22.1521 -22.1513 -22.1513 -11.7403 -11.7403 -11.6784 -11.6784 -11.6506 -11.6506 -7.9383 -7.9383 -7.9371 -7.9371 -7.8028 -7.8028 -7.6945 -7.6945 -7.6812 -7.6812 -7.6602 -7.6602 -7.6187 -7.6187 -7.5869 -7.5869 -7.5673 -7.5673 -5.3730 -5.3730 -5.2706 -5.2706 -5.0812 -5.0812 -4.9520 -4.9520 -4.9017 -4.9017 -4.8823 -4.8823 -4.6820 -4.6820 -4.6059 -4.6059 -4.5705 -4.5705 -4.3624 -4.3624 -4.3498 -4.3498 -4.3049 -4.3049 -4.2280 -4.2280 -4.1957 -4.1957 -4.1576 -4.1576 -3.0065 -3.0065 -2.9852 -2.9852 -2.9540 -2.9540 -2.9457 -2.9457 -2.9135 -2.9135 -2.8924 -2.8924 -2.7745 -2.7745 -2.7406 -2.7406 -2.6588 -2.6588 -2.4246 -2.4246 -2.3885 -2.3885 -2.3093 -2.3093 -2.2439 -2.2439 -2.0684 -2.0684 -1.9988 -1.9988 -1.9170 -1.9170 -1.8821 -1.8821 -1.7809 -1.7809 -1.4028 -1.4028 -1.3702 -1.3702 -1.3576 -1.3576 -1.2723 -1.2723 -1.2525 -1.2525 -1.2370 -1.2370 -1.2174 -1.2174 -1.1862 -1.1862 -1.1592 -1.1592 5.2764 5.2764 5.4057 5.4057 5.5272 5.5272 9.3551 9.3551 9.4270 9.4270 9.4757 9.4757 9.6101 9.6101 9.8585 9.8585 9.9686 9.9686 10.7162 10.7162 11.0436 11.0436 11.4426 11.4426 11.5319 11.5319 11.8821 11.8821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5528 ( 10823 PWs) bands (ev): -26.7773 -26.7773 -26.7580 -26.7580 -26.6627 -26.6627 -24.1782 -24.1782 -24.1691 -24.1691 -23.7776 -23.7776 -23.3770 -23.3770 -23.3709 -23.3709 -23.2253 -23.2253 -23.1959 -23.1959 -23.1682 -23.1682 -23.1403 -23.1403 -22.2153 -22.2153 -22.2149 -22.2149 -22.1686 -22.1686 -22.1680 -22.1680 -22.1667 -22.1667 -22.1665 -22.1665 -11.6588 -11.6588 -11.6104 -11.6104 -11.6045 -11.6045 -7.9714 -7.9714 -7.9658 -7.9658 -7.8245 -7.8245 -7.6846 -7.6846 -7.6723 -7.6723 -7.6596 -7.6596 -7.6119 -7.6119 -7.5783 -7.5783 -7.5430 -7.5430 -5.2186 -5.2186 -5.1108 -5.1108 -4.9751 -4.9751 -4.9105 -4.9105 -4.8835 -4.8835 -4.8217 -4.8217 -4.7395 -4.7395 -4.6738 -4.6738 -4.5982 -4.5982 -4.4058 -4.4058 -4.3917 -4.3917 -4.3803 -4.3803 -4.3443 -4.3443 -4.2616 -4.2616 -4.2457 -4.2457 -3.2491 -3.2491 -3.2367 -3.2367 -2.9641 -2.9641 -2.8698 -2.8698 -2.8546 -2.8546 -2.8366 -2.8366 -2.8173 -2.8173 -2.6768 -2.6768 -2.6486 -2.6486 -2.3642 -2.3642 -2.3402 -2.3402 -2.3038 -2.3038 -2.2245 -2.2245 -2.1069 -2.1069 -1.9825 -1.9825 -1.9081 -1.9081 -1.8579 -1.8579 -1.7721 -1.7721 -1.4106 -1.4106 -1.3770 -1.3770 -1.3600 -1.3600 -1.2925 -1.2925 -1.2587 -1.2587 -1.2515 -1.2515 -1.2380 -1.2380 -1.2066 -1.2066 -1.1758 -1.1758 5.4902 5.4902 5.5518 5.5518 5.6340 5.6340 9.4115 9.4115 9.4804 9.4804 9.5107 9.5107 9.5712 9.5712 9.8867 9.8867 9.9681 9.9681 10.5802 10.5802 10.9118 10.9118 11.3725 11.3725 11.7917 11.7917 11.9144 11.9144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.8292 ( 10802 PWs) bands (ev): -26.7695 -26.7695 -26.7506 -26.7506 -26.6575 -26.6575 -24.1927 -24.1927 -24.1833 -24.1833 -23.7887 -23.7887 -23.3717 -23.3717 -23.3657 -23.3657 -23.2196 -23.2196 -23.1915 -23.1915 -23.1625 -23.1625 -23.1348 -23.1348 -22.2199 -22.2199 -22.2197 -22.2197 -22.1751 -22.1751 -22.1750 -22.1750 -22.1743 -22.1743 -22.1742 -22.1742 -11.6070 -11.6070 -11.5988 -11.5988 -11.5687 -11.5687 -7.9890 -7.9890 -7.9803 -7.9803 -7.8352 -7.8352 -7.6798 -7.6798 -7.6676 -7.6676 -7.6585 -7.6585 -7.6080 -7.6080 -7.5731 -7.5731 -7.5308 -7.5308 -5.1291 -5.1291 -5.0180 -5.0180 -4.9595 -4.9595 -4.8963 -4.8963 -4.8616 -4.8616 -4.7980 -4.7980 -4.7668 -4.7668 -4.6855 -4.6855 -4.6001 -4.6001 -4.4390 -4.4390 -4.4088 -4.4088 -4.3881 -4.3881 -4.3677 -4.3677 -4.2844 -4.2844 -4.2756 -4.2756 -3.4302 -3.4302 -3.4284 -3.4284 -3.1156 -3.1156 -2.8183 -2.8183 -2.8074 -2.8074 -2.7795 -2.7795 -2.7717 -2.7717 -2.6334 -2.6334 -2.6081 -2.6081 -2.3212 -2.3212 -2.3180 -2.3180 -2.3126 -2.3126 -2.2090 -2.2090 -2.1232 -2.1232 -1.9749 -1.9749 -1.9024 -1.9024 -1.8450 -1.8450 -1.7668 -1.7668 -1.4089 -1.4089 -1.3885 -1.3885 -1.3673 -1.3673 -1.3003 -1.3003 -1.2691 -1.2691 -1.2578 -1.2578 -1.2464 -1.2464 -1.2185 -1.2185 -1.1861 -1.1861 5.5998 5.5998 5.6219 5.6219 5.6824 5.6824 9.4028 9.4028 9.4725 9.4725 9.5507 9.5507 9.6262 9.6262 9.9095 9.9095 9.9791 9.9791 10.5673 10.5673 10.8014 10.8014 11.3397 11.3397 11.9094 11.9094 12.0683 12.0683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2764 ( 10813 PWs) bands (ev): -26.8063 -26.8063 -26.7607 -26.7607 -26.6711 -26.6711 -24.1544 -24.1544 -24.1356 -24.1356 -23.7546 -23.7546 -23.3889 -23.3889 -23.3824 -23.3824 -23.2349 -23.2349 -23.2232 -23.2232 -23.1628 -23.1628 -23.1496 -23.1496 -22.2065 -22.2065 -22.2057 -22.2057 -22.1549 -22.1549 -22.1543 -22.1543 -22.1520 -22.1520 -22.1504 -22.1504 -11.7986 -11.7986 -11.6509 -11.6509 -11.6160 -11.6160 -7.9390 -7.9390 -7.9272 -7.9272 -7.7905 -7.7905 -7.6959 -7.6959 -7.6816 -7.6816 -7.6598 -7.6598 -7.6339 -7.6339 -7.5859 -7.5859 -7.5698 -7.5698 -5.4218 -5.4218 -5.1709 -5.1709 -5.0389 -5.0389 -4.9382 -4.9382 -4.8822 -4.8822 -4.8675 -4.8675 -4.7881 -4.7881 -4.6583 -4.6583 -4.6311 -4.6311 -4.4087 -4.4087 -4.3712 -4.3712 -4.2650 -4.2650 -4.2341 -4.2341 -4.1687 -4.1687 -4.1368 -4.1368 -3.0204 -3.0204 -2.9857 -2.9857 -2.9335 -2.9335 -2.9262 -2.9262 -2.9213 -2.9213 -2.8731 -2.8731 -2.7634 -2.7634 -2.7503 -2.7503 -2.6499 -2.6499 -2.4223 -2.4223 -2.3925 -2.3925 -2.3368 -2.3368 -2.2441 -2.2441 -2.1790 -2.1790 -1.9873 -1.9873 -1.8617 -1.8617 -1.8229 -1.8229 -1.7514 -1.7514 -1.4444 -1.4444 -1.3910 -1.3910 -1.3689 -1.3689 -1.2588 -1.2588 -1.2348 -1.2348 -1.2243 -1.2243 -1.1886 -1.1886 -1.1704 -1.1704 -1.1463 -1.1463 5.1407 5.1407 5.4606 5.4606 5.5589 5.5589 9.3342 9.3342 9.4242 9.4242 9.5701 9.5701 9.6152 9.6152 9.8292 9.8292 10.0130 10.0130 10.3899 10.3899 10.9386 10.9386 11.5897 11.5897 11.7920 11.7920 12.1122 12.1122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5528 ( 10797 PWs) bands (ev): -26.7896 -26.7896 -26.7461 -26.7461 -26.6620 -26.6620 -24.1831 -24.1831 -24.1634 -24.1634 -23.7768 -23.7768 -23.3779 -23.3779 -23.3718 -23.3718 -23.2254 -23.2254 -23.2129 -23.2129 -23.1520 -23.1520 -23.1400 -23.1400 -22.2156 -22.2156 -22.2151 -22.2151 -22.1685 -22.1685 -22.1679 -22.1679 -22.1669 -22.1669 -22.1654 -22.1654 -11.7005 -11.7005 -11.5908 -11.5908 -11.5799 -11.5799 -7.9711 -7.9711 -7.9562 -7.9562 -7.8113 -7.8113 -7.6849 -7.6849 -7.6725 -7.6725 -7.6550 -7.6550 -7.6254 -7.6254 -7.5716 -7.5716 -7.5549 -7.5549 -5.2655 -5.2655 -5.0260 -5.0260 -4.9491 -4.9491 -4.8851 -4.8851 -4.8655 -4.8655 -4.8559 -4.8559 -4.7989 -4.7989 -4.7342 -4.7342 -4.6691 -4.6691 -4.4663 -4.4663 -4.3998 -4.3998 -4.3349 -4.3349 -4.2943 -4.2943 -4.2554 -4.2554 -4.2025 -4.2025 -3.2513 -3.2513 -3.2169 -3.2169 -2.9397 -2.9397 -2.9009 -2.9009 -2.8682 -2.8682 -2.8093 -2.8093 -2.8036 -2.8036 -2.6754 -2.6754 -2.6632 -2.6632 -2.3585 -2.3585 -2.3417 -2.3417 -2.2858 -2.2858 -2.2701 -2.2701 -2.1940 -2.1940 -2.0199 -2.0199 -1.8504 -1.8504 -1.8050 -1.8050 -1.7506 -1.7506 -1.4298 -1.4298 -1.3749 -1.3749 -1.3535 -1.3535 -1.2932 -1.2932 -1.2610 -1.2610 -1.2402 -1.2402 -1.2102 -1.2102 -1.1900 -1.1900 -1.1673 -1.1673 5.4196 5.4196 5.5739 5.5739 5.6450 5.6450 9.3858 9.3858 9.4391 9.4391 9.5580 9.5580 9.6373 9.6373 9.8778 9.8778 9.9854 9.9854 10.2799 10.2799 10.7166 10.7166 11.6845 11.6845 11.8597 11.8597 12.2577 12.2577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.7562 ev ! total energy = -939.18891977 Ry Harris-Foulkes estimate = -939.18891977 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -630.90826630 Ry hartree contribution = 386.71647542 Ry xc contribution = -188.71589463 Ry ewald contribution = -506.28123425 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SF6.save init_run : 11.77s CPU 6.41s WALL ( 1 calls) electrons : 268.35s CPU 184.05s WALL ( 1 calls) Called by init_run: wfcinit : 10.11s CPU 5.46s WALL ( 1 calls) potinit : 0.31s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 217.21s CPU 157.16s WALL ( 9 calls) sum_band : 47.29s CPU 24.59s WALL ( 9 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.28s CPU 0.14s WALL ( 10 calls) newd : 3.31s CPU 1.99s WALL ( 10 calls) mix_rho : 0.25s CPU 0.13s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.38s WALL ( 342 calls) cegterg : 210.18s CPU 153.48s WALL ( 162 calls) Called by sum_band: sum_band:bec : 3.38s CPU 1.73s WALL ( 162 calls) addusdens : 1.90s CPU 1.20s WALL ( 9 calls) Called by *egterg: h_psi : 141.60s CPU 87.96s WALL ( 698 calls) s_psi : 11.69s CPU 9.09s WALL ( 698 calls) g_psi : 0.19s CPU 0.19s WALL ( 518 calls) cdiaghg : 39.25s CPU 38.94s WALL ( 680 calls) cegterg:over : 7.86s CPU 7.74s WALL ( 518 calls) cegterg:upda : 7.10s CPU 6.23s WALL ( 518 calls) cegterg:last : 2.40s CPU 2.40s WALL ( 162 calls) cdiaghg:chol : 2.52s CPU 2.54s WALL ( 680 calls) cdiaghg:inve : 1.85s CPU 1.90s WALL ( 680 calls) cdiaghg:para : 3.52s CPU 3.58s WALL ( 1360 calls) Called by h_psi: h_psi:vloc : 114.62s CPU 68.94s WALL ( 698 calls) h_psi:vnl : 26.42s CPU 18.62s WALL ( 698 calls) add_vuspsi : 13.08s CPU 9.26s WALL ( 698 calls) General routines calbec : 21.39s CPU 13.44s WALL ( 860 calls) fft : 1.14s CPU 0.59s WALL ( 294 calls) ffts : 0.16s CPU 0.08s WALL ( 76 calls) fftw : 135.30s CPU 78.15s WALL ( 368640 calls) interpolate : 0.30s CPU 0.16s WALL ( 76 calls) Parallel routines fft_scatter : 47.91s CPU 31.36s WALL ( 369010 calls) PWSCF : 4m47.40s CPU 3m22.64s WALL This run was terminated on: 18:45:58 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=