Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:23:18 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 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 126 73 20 7096 3124 462 Max 127 74 21 7100 3152 467 Sum 4549 2633 733 255537 112975 16669 bravais-lattice index = 14 lattice parameter (alat) = 15.1934 a.u. unit-cell volume = 2593.6899 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.193397 celldm(2)= 0.762438 celldm(3)= 1.181716 celldm(4)= 0.571219 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.762438 0.000000 ) a(3) = ( 0.000000 0.675019 0.969949 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.311582 -0.912772 ) b(3) = ( 0.000000 0.000000 1.030982 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3375095 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4849746 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.3375095 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4849746 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3436606), wk = 0.0444444 k( 3) = ( 0.0000000 0.2623165 -0.1825545), wk = 0.0444444 k( 4) = ( 0.0000000 0.2623165 0.1611061), wk = 0.0444444 k( 5) = ( 0.0000000 0.2623165 -0.5262151), wk = 0.0444444 k( 6) = ( 0.0000000 0.5246330 -0.3651090), wk = 0.0444444 k( 7) = ( 0.0000000 0.5246330 -0.0214484), wk = 0.0444444 k( 8) = ( 0.0000000 0.5246330 -0.7087696), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3436606), wk = 0.0888889 k( 11) = ( 0.3333333 0.2623165 -0.1825545), wk = 0.0888889 k( 12) = ( 0.3333333 0.2623165 0.1611061), wk = 0.0888889 k( 13) = ( 0.3333333 0.2623165 -0.5262151), wk = 0.0888889 k( 14) = ( 0.3333333 0.5246330 -0.3651090), wk = 0.0888889 k( 15) = ( 0.3333333 0.5246330 -0.0214484), wk = 0.0888889 k( 16) = ( 0.3333333 0.5246330 -0.7087696), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0888889 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0888889 Dense grid: 255537 G-vectors FFT dimensions: ( 90, 72, 108) Smooth grid: 112975 G-vectors FFT dimensions: ( 72, 54, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.01 Mb ( 786, 168) NL pseudopotentials 2.49 Mb ( 393, 416) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.05 Mb ( 7098) G-vector shells 0.05 Mb ( 6935) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.06 Mb ( 786, 672) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 2.13 Mb ( 416, 2, 168) Arrays for rho mixing 2.37 Mb ( 19440, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 139.99983, renormalised to 140.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 36.9 secs total energy = -676.17771445 Ry Harris-Foulkes estimate = -681.66634645 Ry estimated scf accuracy < 7.11118903 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 4.0 total cpu time spent up to now is 66.3 secs total energy = -674.86535325 Ry Harris-Foulkes estimate = -691.99086548 Ry estimated scf accuracy < 60.62817387 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 4.2 total cpu time spent up to now is 87.2 secs total energy = -679.02244631 Ry Harris-Foulkes estimate = -680.34943567 Ry estimated scf accuracy < 4.14166791 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 3.4 total cpu time spent up to now is 110.1 secs total energy = -679.92147155 Ry Harris-Foulkes estimate = -680.26901595 Ry estimated scf accuracy < 1.71692578 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 126.4 secs total energy = -680.08236040 Ry Harris-Foulkes estimate = -680.19564318 Ry estimated scf accuracy < 0.64951321 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 1.1 total cpu time spent up to now is 141.9 secs total energy = -680.13876138 Ry Harris-Foulkes estimate = -680.16748870 Ry estimated scf accuracy < 0.39762419 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 157.4 secs total energy = -680.14461638 Ry Harris-Foulkes estimate = -680.15638423 Ry estimated scf accuracy < 0.07180490 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-05, avg # of iterations = 5.1 total cpu time spent up to now is 179.9 secs total energy = -680.15476719 Ry Harris-Foulkes estimate = -680.16527425 Ry estimated scf accuracy < 0.05834346 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-05, avg # of iterations = 1.2 total cpu time spent up to now is 195.6 secs total energy = -680.15715768 Ry Harris-Foulkes estimate = -680.16425545 Ry estimated scf accuracy < 0.08241560 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 211.4 secs total energy = -680.16102907 Ry Harris-Foulkes estimate = -680.16170657 Ry estimated scf accuracy < 0.00377806 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 5.4 total cpu time spent up to now is 242.6 secs total energy = -680.16240742 Ry Harris-Foulkes estimate = -680.16260657 Ry estimated scf accuracy < 0.00177537 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 1.0 total cpu time spent up to now is 258.4 secs total energy = -680.16234634 Ry Harris-Foulkes estimate = -680.16244324 Ry estimated scf accuracy < 0.00101231 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 274.2 secs total energy = -680.16215383 Ry Harris-Foulkes estimate = -680.16237106 Ry estimated scf accuracy < 0.00044631 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-07, avg # of iterations = 4.0 total cpu time spent up to now is 300.3 secs total energy = -680.16229217 Ry Harris-Foulkes estimate = -680.16238676 Ry estimated scf accuracy < 0.00044155 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 316.7 secs total energy = -680.16229616 Ry Harris-Foulkes estimate = -680.16231882 Ry estimated scf accuracy < 0.00013281 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-08, avg # of iterations = 2.9 total cpu time spent up to now is 334.2 secs total energy = -680.16229103 Ry Harris-Foulkes estimate = -680.16230588 Ry estimated scf accuracy < 0.00006452 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 3.9 total cpu time spent up to now is 353.9 secs total energy = -680.16229914 Ry Harris-Foulkes estimate = -680.16230242 Ry estimated scf accuracy < 0.00001593 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 4.0 total cpu time spent up to now is 378.8 secs total energy = -680.16230495 Ry Harris-Foulkes estimate = -680.16230585 Ry estimated scf accuracy < 0.00000287 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 396.8 secs total energy = -680.16230470 Ry Harris-Foulkes estimate = -680.16230559 Ry estimated scf accuracy < 0.00000382 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 416.3 secs total energy = -680.16230468 Ry Harris-Foulkes estimate = -680.16230627 Ry estimated scf accuracy < 0.00001626 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 432.2 secs total energy = -680.16230537 Ry Harris-Foulkes estimate = -680.16230548 Ry estimated scf accuracy < 0.00000067 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 450.9 secs total energy = -680.16230547 Ry Harris-Foulkes estimate = -680.16230548 Ry estimated scf accuracy < 0.00000004 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 3.9 total cpu time spent up to now is 476.7 secs total energy = -680.16230548 Ry Harris-Foulkes estimate = -680.16230548 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 1.0 total cpu time spent up to now is 492.6 secs total energy = -680.16230548 Ry Harris-Foulkes estimate = -680.16230548 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-12, avg # of iterations = 1.1 total cpu time spent up to now is 508.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14143 PWs) bands (ev): -25.0014 -25.0014 -24.9867 -24.9867 -23.4727 -23.4727 -23.4574 -23.4574 -21.5942 -21.5942 -21.5642 -21.5642 -19.1921 -19.1921 -19.1854 -19.1854 -19.0809 -19.0809 -19.0101 -19.0101 -19.0093 -19.0093 -18.9943 -18.9943 -18.7388 -18.7388 -18.7006 -18.7006 -18.5812 -18.5812 -18.5710 -18.5710 -12.1657 -12.1657 -11.9953 -11.9953 -11.9886 -11.9886 -11.9640 -11.9640 -11.8388 -11.8388 -11.7295 -11.7295 -8.5638 -8.5638 -8.5500 -8.5500 -7.5456 -7.5456 -7.3305 -7.3305 -7.2021 -7.2021 -7.0882 -7.0882 -6.5384 -6.5384 -6.5304 -6.5304 -5.9648 -5.9648 -5.8879 -5.8879 -5.7846 -5.7846 -5.6606 -5.6606 -5.5122 -5.5122 -5.3024 -5.3024 -4.5950 -4.5950 -4.5628 -4.5628 -4.1010 -4.1010 -3.9988 -3.9988 -3.3077 -3.3077 -3.2266 -3.2266 -3.1717 -3.1717 -3.0470 -3.0470 -2.9816 -2.9816 -2.9691 -2.9691 -2.7258 -2.7258 -2.6555 -2.6555 -2.6023 -2.6023 -2.5786 -2.5786 -2.5669 -2.5669 -2.4364 -2.4364 -2.3428 -2.3428 -2.1766 -2.1766 -1.6337 -1.6337 -1.6240 -1.6240 -1.5153 -1.5153 -1.2727 -1.2727 -1.2116 -1.2116 -1.0584 -1.0584 -0.7463 -0.7463 -0.7343 -0.7343 -0.6684 -0.6684 -0.6592 -0.6592 -0.5560 -0.5560 -0.4516 -0.4516 -0.3558 -0.3558 -0.2467 -0.2467 -0.2434 -0.2434 -0.1966 -0.1966 -0.1611 -0.1611 -0.1527 -0.1527 -0.1255 -0.1255 -0.1227 -0.1227 -0.1053 -0.1053 -0.0563 -0.0563 -0.0536 -0.0536 0.0682 0.0682 2.1925 2.1925 2.2016 2.2016 5.8668 5.8668 6.7333 6.7333 6.7580 6.7580 6.8999 6.8999 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 0.9541 0.9541 0.9421 0.9421 0.3426 0.3426 0.0369 0.0369 0.0203 0.0203 0.0028 0.0028 0.0023 0.0023 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3437 ( 14124 PWs) bands (ev): -24.9977 -24.9977 -24.9903 -24.9903 -23.4691 -23.4691 -23.4614 -23.4614 -21.5864 -21.5864 -21.5714 -21.5714 -19.1919 -19.1919 -19.1892 -19.1892 -19.0634 -19.0634 -19.0317 -19.0317 -19.0008 -19.0008 -18.9965 -18.9965 -18.7304 -18.7304 -18.7116 -18.7116 -18.5772 -18.5772 -18.5724 -18.5724 -12.1117 -12.1117 -12.0190 -12.0190 -11.9794 -11.9794 -11.9679 -11.9679 -11.8328 -11.8328 -11.7699 -11.7699 -8.5543 -8.5543 -8.5467 -8.5467 -7.5136 -7.5136 -7.4120 -7.4120 -7.1757 -7.1757 -7.1133 -7.1133 -6.5398 -6.5398 -6.5381 -6.5381 -5.9230 -5.9230 -5.8639 -5.8639 -5.7760 -5.7760 -5.6873 -5.6873 -5.4770 -5.4770 -5.3677 -5.3677 -4.6031 -4.6031 -4.5932 -4.5932 -4.0679 -4.0679 -4.0162 -4.0162 -3.2745 -3.2745 -3.2000 -3.2000 -3.1682 -3.1682 -3.0915 -3.0915 -3.0220 -3.0220 -2.9791 -2.9791 -2.7329 -2.7329 -2.7018 -2.7018 -2.5483 -2.5483 -2.4975 -2.4975 -2.4669 -2.4669 -2.4007 -2.4007 -2.3908 -2.3908 -2.1973 -2.1973 -1.6031 -1.6031 -1.6014 -1.6014 -1.4353 -1.4353 -1.2750 -1.2750 -1.2349 -1.2349 -1.1377 -1.1377 -0.7411 -0.7411 -0.6896 -0.6896 -0.6749 -0.6749 -0.6143 -0.6143 -0.5581 -0.5581 -0.4555 -0.4555 -0.3400 -0.3400 -0.2778 -0.2778 -0.2352 -0.2352 -0.1937 -0.1937 -0.1870 -0.1870 -0.1783 -0.1783 -0.1720 -0.1720 -0.1291 -0.1291 -0.1142 -0.1142 -0.0983 -0.0983 -0.0393 -0.0393 -0.0038 -0.0038 2.1890 2.1890 2.1947 2.1947 6.1312 6.1312 6.5868 6.5868 6.7602 6.7602 6.8338 6.8338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9951 0.9951 0.8990 0.8990 0.2974 0.2974 0.2052 0.2052 0.1199 0.1199 0.0789 0.0789 0.0037 0.0037 0.0012 0.0012 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 0.2623-0.1826 ( 14115 PWs) bands (ev): -25.0003 -25.0003 -24.9863 -24.9863 -23.4752 -23.4752 -23.4572 -23.4572 -21.5921 -21.5921 -21.5662 -21.5662 -19.1953 -19.1953 -19.1827 -19.1827 -19.0761 -19.0761 -19.0171 -19.0171 -19.0089 -19.0089 -18.9956 -18.9956 -18.7348 -18.7348 -18.6978 -18.6978 -18.5854 -18.5854 -18.5712 -18.5712 -12.1367 -12.1367 -11.9948 -11.9948 -11.9891 -11.9891 -11.9687 -11.9687 -11.8384 -11.8384 -11.7515 -11.7515 -8.5827 -8.5827 -8.5423 -8.5423 -7.5265 -7.5265 -7.3482 -7.3482 -7.1728 -7.1728 -7.0786 -7.0786 -6.5575 -6.5575 -6.5450 -6.5450 -5.9378 -5.9378 -5.8818 -5.8818 -5.7693 -5.7693 -5.7112 -5.7112 -5.5195 -5.5195 -5.2861 -5.2861 -4.6080 -4.6080 -4.5602 -4.5602 -4.0738 -4.0738 -3.9957 -3.9957 -3.3271 -3.3271 -3.2540 -3.2540 -3.1734 -3.1734 -3.0892 -3.0892 -2.9723 -2.9723 -2.9689 -2.9689 -2.7228 -2.7228 -2.6364 -2.6364 -2.6269 -2.6269 -2.4961 -2.4961 -2.4689 -2.4689 -2.3924 -2.3924 -2.3591 -2.3591 -2.1833 -2.1833 -1.6437 -1.6437 -1.6389 -1.6389 -1.4950 -1.4950 -1.3303 -1.3303 -1.1560 -1.1560 -1.0851 -1.0851 -0.7866 -0.7866 -0.7208 -0.7208 -0.6983 -0.6983 -0.6478 -0.6478 -0.6220 -0.6220 -0.5214 -0.5214 -0.2827 -0.2827 -0.2531 -0.2531 -0.2323 -0.2323 -0.2246 -0.2246 -0.1826 -0.1826 -0.1718 -0.1718 -0.1522 -0.1522 -0.1353 -0.1353 -0.0760 -0.0760 -0.0592 -0.0592 -0.0553 -0.0553 0.0671 0.0671 2.1881 2.1881 2.2113 2.2113 6.0378 6.0378 6.7162 6.7162 6.7338 6.7338 6.9091 6.9091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9707 0.9707 0.8784 0.8784 0.8038 0.8038 0.1575 0.1575 0.0781 0.0781 0.0196 0.0196 0.0057 0.0057 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2623 0.1611 ( 14105 PWs) bands (ev): -24.9973 -24.9973 -24.9893 -24.9893 -23.4692 -23.4692 -23.4634 -23.4634 -21.5878 -21.5878 -21.5701 -21.5701 -19.1901 -19.1901 -19.1885 -19.1885 -19.0695 -19.0695 -19.0328 -19.0328 -18.9977 -18.9977 -18.9957 -18.9957 -18.7298 -18.7298 -18.7085 -18.7085 -18.5785 -18.5785 -18.5744 -18.5744 -12.0992 -12.0992 -12.0109 -12.0109 -11.9819 -11.9819 -11.9712 -11.9712 -11.8378 -11.8378 -11.7846 -11.7846 -8.5580 -8.5580 -8.5518 -8.5518 -7.5176 -7.5176 -7.3902 -7.3902 -7.1592 -7.1592 -7.0848 -7.0848 -6.5458 -6.5458 -6.5429 -6.5429 -5.9178 -5.9178 -5.8691 -5.8691 -5.7729 -5.7729 -5.6905 -5.6905 -5.4564 -5.4564 -5.3811 -5.3811 -4.5915 -4.5915 -4.5859 -4.5859 -4.0710 -4.0710 -3.9938 -3.9938 -3.3113 -3.3113 -3.2273 -3.2273 -3.1915 -3.1915 -3.1066 -3.1066 -3.0484 -3.0484 -2.9699 -2.9699 -2.6957 -2.6957 -2.6908 -2.6908 -2.5914 -2.5914 -2.5367 -2.5367 -2.4496 -2.4496 -2.4215 -2.4215 -2.3288 -2.3288 -2.1632 -2.1632 -1.6309 -1.6309 -1.5855 -1.5855 -1.3960 -1.3960 -1.3311 -1.3311 -1.2110 -1.2110 -1.1293 -1.1293 -0.7705 -0.7705 -0.7214 -0.7214 -0.7082 -0.7082 -0.7036 -0.7036 -0.6811 -0.6811 -0.5004 -0.5004 -0.2859 -0.2859 -0.2617 -0.2617 -0.2126 -0.2126 -0.2049 -0.2049 -0.1743 -0.1743 -0.1470 -0.1470 -0.1405 -0.1405 -0.1175 -0.1175 -0.0845 -0.0845 -0.0485 -0.0485 -0.0210 -0.0210 0.0248 0.0248 2.1805 2.1805 2.2102 2.2102 6.0989 6.0989 6.6696 6.6696 6.7668 6.7668 6.8219 6.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.9842 0.9842 0.6292 0.6292 0.4898 0.4898 0.0921 0.0921 0.0135 0.0135 0.0084 0.0084 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2623-0.5262 ( 14128 PWs) bands (ev): -24.9963 -24.9963 -24.9902 -24.9902 -23.4725 -23.4725 -23.4603 -23.4603 -21.5830 -21.5830 -21.5747 -21.5747 -19.1974 -19.1974 -19.1839 -19.1839 -19.0562 -19.0562 -19.0397 -19.0397 -19.0029 -19.0029 -18.9969 -18.9969 -18.7253 -18.7253 -18.7104 -18.7104 -18.5814 -18.5814 -18.5720 -18.5720 -12.0791 -12.0791 -12.0123 -12.0123 -11.9800 -11.9800 -11.9735 -11.9735 -11.8420 -11.8420 -11.7921 -11.7921 -8.5802 -8.5802 -8.5321 -8.5321 -7.4820 -7.4820 -7.4396 -7.4396 -7.1393 -7.1393 -7.1095 -7.1095 -6.5592 -6.5592 -6.5507 -6.5507 -5.8921 -5.8921 -5.8701 -5.8701 -5.7411 -5.7411 -5.7316 -5.7316 -5.5127 -5.5127 -5.3404 -5.3404 -4.6150 -4.6150 -4.5807 -4.5807 -4.0329 -4.0329 -4.0281 -4.0281 -3.2740 -3.2740 -3.2520 -3.2520 -3.1473 -3.1473 -3.1416 -3.1416 -3.0073 -3.0073 -3.0038 -3.0038 -2.7263 -2.7263 -2.6671 -2.6671 -2.5499 -2.5499 -2.5279 -2.5279 -2.4605 -2.4605 -2.3734 -2.3734 -2.2529 -2.2529 -2.1734 -2.1734 -1.6333 -1.6333 -1.5824 -1.5824 -1.4513 -1.4513 -1.2687 -1.2687 -1.2292 -1.2292 -1.1566 -1.1566 -0.7508 -0.7508 -0.7190 -0.7190 -0.6976 -0.6976 -0.6874 -0.6874 -0.5803 -0.5803 -0.5268 -0.5268 -0.2936 -0.2936 -0.2668 -0.2668 -0.2471 -0.2471 -0.2341 -0.2341 -0.2022 -0.2022 -0.1708 -0.1708 -0.1375 -0.1375 -0.1187 -0.1187 -0.1122 -0.1122 -0.0867 -0.0867 -0.0614 -0.0614 0.0048 0.0048 2.1935 2.1935 2.1983 2.1983 6.3563 6.3563 6.4898 6.4898 6.7277 6.7277 6.8580 6.8580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9891 0.9891 0.9553 0.9553 0.8916 0.8916 0.4415 0.4415 0.0727 0.0727 0.0068 0.0068 0.0017 0.0017 0.0011 0.0011 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.5246-0.3651 ( 14137 PWs) bands (ev): -24.9984 -24.9984 -24.9856 -24.9856 -23.4792 -23.4792 -23.4569 -23.4569 -21.5887 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-0.6053 -0.5709 -0.5709 -0.3327 -0.3327 -0.2888 -0.2888 -0.2375 -0.2375 -0.2302 -0.2302 -0.1946 -0.1946 -0.1782 -0.1782 -0.1568 -0.1568 -0.1451 -0.1451 -0.0753 -0.0753 -0.0301 -0.0301 -0.0103 -0.0103 0.0597 0.0597 2.1805 2.1805 2.2273 2.2273 6.3135 6.3135 6.6733 6.6733 6.6993 6.6993 6.9194 6.9194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9978 0.9978 0.9137 0.9137 0.8603 0.8603 0.3107 0.3107 0.1193 0.1193 0.0272 0.0272 0.0117 0.0117 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5246-0.0214 ( 14095 PWs) bands (ev): -24.9955 -24.9955 -24.9886 -24.9886 -23.4726 -23.4726 -23.4634 -23.4634 -21.5853 -21.5853 -21.5727 -21.5727 -19.1921 -19.1921 -19.1852 -19.1852 -19.0657 -19.0657 -19.0409 -19.0409 -18.9984 -18.9984 -18.9959 -18.9959 -18.7243 -18.7243 -18.7054 -18.7054 -18.5835 -18.5835 -18.5754 -18.5754 -12.0498 -12.0498 -11.9973 -11.9973 -11.9845 -11.9845 -11.9829 -11.9829 -11.8515 -11.8515 -11.8208 -11.8208 -8.5761 -8.5761 -8.5502 -8.5502 -7.4880 -7.4880 -7.4036 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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 k = 0.0000 0.5246-0.7088 ( 14118 PWs) bands (ev): -24.9949 -24.9949 -24.9891 -24.9891 -23.4746 -23.4746 -23.4615 -23.4615 -21.5823 -21.5823 -21.5755 -21.5755 -19.1975 -19.1975 -19.1814 -19.1814 -19.0578 -19.0578 -19.0453 -19.0453 -19.0015 -19.0015 -18.9965 -18.9965 -18.7213 -18.7213 -18.7068 -18.7068 -18.5851 -18.5851 -18.5740 -18.5740 -12.0292 -12.0292 -11.9983 -11.9983 -11.9902 -11.9902 -11.9833 -11.9833 -11.8540 -11.8540 -11.8277 -11.8277 -8.5939 -8.5939 -8.5340 -8.5340 -7.4666 -7.4666 -7.4337 -7.4337 -7.0999 -7.0999 -7.0780 -7.0780 -6.5772 -6.5772 -6.5615 -6.5615 -5.8815 -5.8815 -5.8717 -5.8717 -5.7344 -5.7344 -5.7330 -5.7330 -5.5336 -5.5336 -5.3268 -5.3268 -4.6122 -4.6122 -4.5683 -4.5683 -4.0126 -4.0126 -4.0096 -4.0096 -3.3218 -3.3218 -3.2800 -3.2800 -3.1974 -3.1974 -3.1856 -3.1856 -3.0249 -3.0249 -2.9928 -2.9928 -2.6904 -2.6904 -2.6309 -2.6309 -2.5702 -2.5702 -2.5226 -2.5226 -2.4379 -2.4379 -2.3219 -2.3219 -2.2500 -2.2500 -2.1249 -2.1249 -1.6425 -1.6425 -1.5966 -1.5966 -1.4329 -1.4329 -1.3059 -1.3059 -1.1940 -1.1940 -1.1649 -1.1649 -0.8074 -0.8074 -0.8041 -0.8041 -0.7650 -0.7650 -0.7468 -0.7468 -0.6533 -0.6533 -0.5692 -0.5692 -0.3257 -0.3257 -0.3024 -0.3024 -0.2298 -0.2298 -0.2251 -0.2251 -0.1704 -0.1704 -0.1660 -0.1660 -0.1338 -0.1338 -0.1210 -0.1210 -0.0553 -0.0553 -0.0142 -0.0142 0.0014 0.0014 0.0289 0.0289 2.1951 2.1951 2.2089 2.2089 6.4696 6.4696 6.5193 6.5193 6.7052 6.7052 6.8617 6.8617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.8574 0.8574 0.8088 0.8088 0.0706 0.0706 0.0524 0.0524 0.0051 0.0051 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 14123 PWs) bands (ev): -24.9977 -24.9977 -24.9903 -24.9903 -23.4691 -23.4691 -23.4615 -23.4615 -21.5866 -21.5866 -21.5716 -21.5716 -19.1901 -19.1901 -19.1868 -19.1868 -19.0657 -19.0657 -19.0311 -19.0311 -19.0034 -19.0034 -18.9950 -18.9950 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-0.0945 -0.0945 -0.0917 -0.0917 -0.0773 -0.0773 -0.0191 -0.0191 0.0417 0.0417 2.1903 2.1903 2.1938 2.1938 6.1263 6.1263 6.5675 6.5675 6.7766 6.7766 6.8450 6.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9910 0.9910 0.9423 0.9423 0.5146 0.5146 0.2679 0.2679 0.0766 0.0766 0.0060 0.0060 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.3437 ( 14117 PWs) bands (ev): -24.9958 -24.9958 -24.9921 -24.9921 -23.4674 -23.4674 -23.4636 -23.4636 -21.5824 -21.5824 -21.5749 -21.5749 -19.1914 -19.1914 -19.1900 -19.1900 -19.0530 -19.0530 -19.0345 -19.0345 -19.0056 -19.0056 -18.9999 -18.9999 -18.7253 -18.7253 -18.7159 -18.7159 -18.5762 -18.5762 -18.5737 -18.5737 -12.0696 -12.0696 -12.0028 -12.0028 -11.9960 -11.9960 -11.9818 -11.9818 -11.8339 -11.8339 -11.7979 -11.7979 -8.5601 -8.5601 -8.5551 -8.5551 -7.4796 -7.4796 -7.4294 -7.4294 -7.1608 -7.1608 -7.1297 -7.1297 -6.5475 -6.5475 -6.5450 -6.5450 -5.8840 -5.8840 -5.8546 -5.8546 -5.7417 -5.7417 -5.7024 -5.7024 -5.4687 -5.4687 -5.4049 -5.4049 -4.6424 -4.6424 -4.6333 -4.6333 -4.0427 -4.0427 -4.0169 -4.0169 -3.2085 -3.2085 -3.1872 -3.1872 -3.1311 -3.1311 -3.0418 -3.0418 -3.0082 -3.0082 -2.9592 -2.9592 -2.8176 -2.8176 -2.7599 -2.7599 -2.5579 -2.5579 -2.5442 -2.5442 -2.4689 -2.4689 -2.4407 -2.4407 -2.3219 -2.3219 -2.2305 -2.2305 -1.6075 -1.6075 -1.6027 -1.6027 -1.3553 -1.3553 -1.2859 -1.2859 -1.2122 -1.2122 -1.1606 -1.1606 -0.7420 -0.7420 -0.7164 -0.7164 -0.6440 -0.6440 -0.5795 -0.5795 -0.5611 -0.5611 -0.4787 -0.4787 -0.3274 -0.3274 -0.2865 -0.2865 -0.2616 -0.2616 -0.2572 -0.2572 -0.2081 -0.2081 -0.2035 -0.2035 -0.1557 -0.1557 -0.1274 -0.1274 -0.0914 -0.0914 -0.0817 -0.0817 -0.0198 -0.0198 -0.0000 -0.0000 2.1889 2.1889 2.1923 2.1923 6.3179 6.3179 6.6299 6.6299 6.6554 6.6554 6.7725 6.7725 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 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0.2623-0.1826 ( 14106 PWs) bands (ev): -24.9967 -24.9967 -24.9897 -24.9897 -23.4709 -23.4709 -23.4619 -23.4619 -21.5855 -21.5855 -21.5725 -21.5725 -19.1920 -19.1920 -19.1857 -19.1857 -19.0625 -19.0625 -19.0322 -19.0322 -19.0056 -19.0056 -18.9978 -18.9978 -18.7258 -18.7258 -18.7072 -18.7072 -18.5819 -18.5819 -18.5748 -18.5748 -12.0945 -12.0945 -12.0157 -12.0157 -11.9894 -11.9894 -11.9801 -11.9801 -11.8228 -11.8228 -11.7764 -11.7764 -8.5833 -8.5833 -8.5623 -8.5623 -7.4754 -7.4754 -7.3888 -7.3888 -7.1452 -7.1452 -7.0994 -7.0994 -6.5631 -6.5631 -6.5570 -6.5570 -5.9070 -5.9070 -5.8725 -5.8725 -5.7537 -5.7537 -5.7079 -5.7079 -5.4743 -5.4743 -5.3418 -5.3418 -4.6319 -4.6319 -4.6024 -4.6024 -4.0546 -4.0546 -4.0179 -4.0179 -3.2350 -3.2350 -3.2135 -3.2135 -3.1691 -3.1691 -3.0323 -3.0323 -2.9919 -2.9919 -2.9184 -2.9184 -2.8824 -2.8824 -2.7214 -2.7214 -2.5927 -2.5927 -2.5422 -2.5422 -2.4583 -2.4583 -2.4378 -2.4378 -2.2840 -2.2840 -2.1984 -2.1984 -1.6408 -1.6408 -1.6261 -1.6261 -1.4006 -1.4006 -1.2762 -1.2762 -1.2218 -1.2218 -1.1094 -1.1094 -0.7759 -0.7759 -0.7517 -0.7517 -0.6997 -0.6997 -0.6659 -0.6659 -0.5812 -0.5812 -0.5382 -0.5382 -0.2753 -0.2753 -0.2447 -0.2447 -0.2244 -0.2244 -0.2171 -0.2171 -0.2001 -0.2001 -0.1804 -0.1804 -0.1548 -0.1548 -0.1296 -0.1296 -0.0981 -0.0981 -0.0935 -0.0935 -0.0107 -0.0107 0.0464 0.0464 2.1913 2.1913 2.2028 2.2028 6.2432 6.2432 6.5826 6.5826 6.7652 6.7652 6.8508 6.8508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.9473 0.9473 0.8017 0.8017 0.7018 0.7018 0.4031 0.4031 0.1372 0.1372 0.0236 0.0236 0.0038 0.0038 0.0004 0.0004 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2623 0.1611 ( 14111 PWs) bands (ev): -24.9952 -24.9952 -24.9912 -24.9912 -23.4679 -23.4679 -23.4650 -23.4650 -21.5832 -21.5832 -21.5743 -21.5743 -19.1898 -19.1898 -19.1889 -19.1889 -19.0567 -19.0567 -19.0340 -19.0340 -19.0074 -19.0074 -18.9993 -18.9993 -18.7236 -18.7236 -18.7129 -18.7129 -18.5777 -18.5777 -18.5755 -18.5755 -12.0624 -12.0624 -11.9990 -11.9990 -11.9978 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6.6189 6.6189 6.7167 6.7167 6.7889 6.7889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9805 0.9805 0.8522 0.8522 0.3665 0.3665 0.1224 0.1224 0.0209 0.0209 0.0054 0.0054 0.0029 0.0029 0.0017 0.0017 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2623-0.5262 ( 14118 PWs) bands (ev): -24.9947 -24.9947 -24.9917 -24.9917 -23.4697 -23.4697 -23.4636 -23.4636 -21.5806 -21.5806 -21.5765 -21.5765 -19.1944 -19.1944 -19.1876 -19.1876 -19.0480 -19.0480 -19.0380 -19.0380 -19.0065 -19.0065 -19.0035 -19.0035 -18.7212 -18.7212 -18.7137 -18.7137 -18.5793 -18.5793 -18.5745 -18.5745 -12.0467 -12.0467 -11.9991 -11.9991 -11.9884 -11.9884 -11.9813 -11.9813 -11.8472 -11.8472 -11.8161 -11.8161 -8.5764 -8.5764 -8.5520 -8.5520 -7.4628 -7.4628 -7.4419 -7.4419 -7.1345 -7.1345 -7.1193 -7.1193 -6.5615 -6.5615 -6.5573 -6.5573 -5.8744 -5.8744 -5.8577 -5.8577 -5.7224 -5.7224 -5.7170 -5.7170 -5.4870 -5.4870 -5.3974 -5.3974 -4.6416 -4.6416 -4.6211 -4.6211 -4.0231 -4.0231 -4.0180 -4.0180 -3.2409 -3.2409 -3.2138 -3.2138 -3.1394 -3.1394 -3.0345 -3.0345 -3.0029 -3.0029 -2.9765 -2.9765 -2.8167 -2.8167 -2.7515 -2.7515 -2.5659 -2.5659 -2.5530 -2.5530 -2.4561 -2.4561 -2.3503 -2.3503 -2.2707 -2.2707 -2.1985 -2.1985 -1.6220 -1.6220 -1.5972 -1.5972 -1.3832 -1.3832 -1.2743 -1.2743 -1.2364 -1.2364 -1.1719 -1.1719 -0.7547 -0.7547 -0.7228 -0.7228 -0.6856 -0.6856 -0.6191 -0.6191 -0.6125 -0.6125 -0.5410 -0.5410 -0.3149 -0.3149 -0.2954 -0.2954 -0.2533 -0.2533 -0.2044 -0.2044 -0.1950 -0.1950 -0.1776 -0.1776 -0.1474 -0.1474 -0.1241 -0.1241 -0.1153 -0.1153 -0.0940 -0.0940 -0.0362 -0.0362 -0.0007 -0.0007 2.1939 2.1939 2.1965 2.1965 6.4650 6.4650 6.5913 6.5913 6.6478 6.6478 6.7796 6.7796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9987 0.9987 0.9712 0.9712 0.4807 0.4807 0.3179 0.3179 0.1145 0.1145 0.0139 0.0139 0.0025 0.0025 0.0013 0.0013 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5246-0.3651 ( 14106 PWs) bands (ev): -24.9952 -24.9952 -24.9888 -24.9888 -23.4738 -23.4738 -23.4626 -23.4626 -21.5837 -21.5837 -21.5740 -21.5740 -19.1955 -19.1955 -19.1840 -19.1840 -19.0572 -19.0572 -19.0336 -19.0336 -19.0088 -19.0088 -19.0028 -19.0028 -18.7198 -18.7198 -18.7024 -18.7024 -18.5868 -18.5868 -18.5766 -18.5766 -12.0493 -12.0493 -12.0066 -12.0066 -11.9893 -11.9893 -11.9860 -11.9860 -11.8325 -11.8325 -11.8083 -11.8083 -8.6048 -8.6048 -8.5625 -8.5625 -7.4599 -7.4599 -7.4001 -7.4001 -7.1080 -7.1080 -7.0768 -7.0768 -6.5884 -6.5884 -6.5773 -6.5773 -5.9005 -5.9005 -5.8892 -5.8892 -5.7189 -5.7189 -5.7056 -5.7056 -5.5070 -5.5070 -5.3368 -5.3368 -4.6279 -4.6279 -4.5893 -4.5893 -4.0317 -4.0317 -4.0117 -4.0117 -3.2732 -3.2732 -3.2398 -3.2398 -3.1878 -3.1878 -3.0411 -3.0411 -2.9893 -2.9893 -2.9118 -2.9118 -2.8979 -2.8979 -2.7244 -2.7244 -2.5631 -2.5631 -2.5536 -2.5536 -2.4335 -2.4335 -2.3139 -2.3139 -2.2134 -2.2134 -2.1276 -2.1276 -1.6566 -1.6566 -1.6375 -1.6375 -1.4187 -1.4187 -1.2765 -1.2765 -1.2500 -1.2500 -1.1189 -1.1189 -0.8144 -0.8144 -0.7746 -0.7746 -0.7552 -0.7552 -0.6766 -0.6766 -0.6405 -0.6405 -0.6009 -0.6009 -0.2995 -0.2995 -0.2623 -0.2623 -0.2373 -0.2373 -0.2226 -0.2226 -0.2163 -0.2163 -0.2096 -0.2096 -0.1482 -0.1482 -0.1124 -0.1124 -0.1057 -0.1057 -0.0566 -0.0566 0.0032 0.0032 0.0433 0.0433 2.1930 2.1930 2.2165 2.2165 6.4162 6.4162 6.5888 6.5888 6.7543 6.7543 6.8707 6.8707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9849 0.9849 0.9125 0.9125 0.7798 0.7798 0.6894 0.6894 0.5759 0.5759 0.0146 0.0146 0.0011 0.0011 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5246-0.0214 ( 14107 PWs) bands (ev): -24.9937 -24.9937 -24.9903 -24.9903 -23.4705 -23.4705 -23.4659 -23.4659 -21.5820 -21.5820 -21.5757 -21.5757 -19.1903 -19.1903 -19.1868 -19.1868 -19.0541 -19.0541 -19.0377 -19.0377 -19.0091 -19.0091 -19.0025 -19.0025 -18.7184 -18.7184 -18.7089 -18.7089 -18.5818 -18.5818 -18.5777 -18.5777 -12.0274 -12.0274 -11.9933 -11.9933 -11.9922 -11.9922 -11.9856 -11.9856 -11.8527 -11.8527 -11.8333 -11.8333 -8.5798 -8.5798 -8.5665 -8.5665 -7.4587 -7.4587 -7.4166 -7.4166 -7.1035 -7.1035 -7.0788 -7.0788 -6.5672 -6.5672 -6.5619 -6.5619 -5.8911 -5.8911 -5.8744 -5.8744 -5.7227 -5.7227 -5.6902 -5.6902 -5.4785 -5.4785 -5.4030 -5.4030 -4.6167 -4.6167 -4.6018 -4.6018 -4.0188 -4.0188 -3.9969 -3.9969 -3.2791 -3.2791 -3.2427 -3.2427 -3.1558 -3.1558 -3.0925 -3.0925 -3.0453 -3.0453 -2.9736 -2.9736 -2.8028 -2.8028 -2.7510 -2.7510 -2.5646 -2.5646 -2.5480 -2.5480 -2.4448 -2.4448 -2.4337 -2.4337 -2.1831 -2.1831 -2.1497 -2.1497 -1.6280 -1.6280 -1.6067 -1.6067 -1.3534 -1.3534 -1.3181 -1.3181 -1.2101 -1.2101 -1.1585 -1.1585 -0.8320 -0.8320 -0.8228 -0.8228 -0.7436 -0.7436 -0.7029 -0.7029 -0.6671 -0.6671 -0.6165 -0.6165 -0.3022 -0.3022 -0.2721 -0.2721 -0.2419 -0.2419 -0.2264 -0.2264 -0.1705 -0.1705 -0.1520 -0.1520 -0.1377 -0.1377 -0.1125 -0.1125 -0.0812 -0.0812 -0.0470 -0.0470 0.0566 0.0566 0.0777 0.0777 2.1947 2.1947 2.2115 2.2115 6.4289 6.4289 6.6106 6.6106 6.7238 6.7238 6.7984 6.7984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9926 0.9926 0.9358 0.9358 0.8238 0.8238 0.0713 0.0713 0.0193 0.0193 0.0068 0.0068 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5246-0.7088 ( 14117 PWs) bands (ev): -24.9934 -24.9934 -24.9905 -24.9905 -23.4716 -23.4716 -23.4650 -23.4650 -21.5804 -21.5804 -21.5770 -21.5770 -19.1938 -19.1938 -19.1857 -19.1857 -19.0485 -19.0485 -19.0401 -19.0401 -19.0084 -19.0084 -19.0051 -19.0051 -18.7169 -18.7169 -18.7095 -18.7095 -18.5827 -18.5827 -18.5770 -18.5770 -12.0129 -12.0129 -11.9945 -11.9945 -11.9881 -11.9881 -11.9842 -11.9842 -11.8590 -11.8590 -11.8415 -11.8415 -8.5889 -8.5889 -8.5589 -8.5589 -7.4504 -7.4504 -7.4337 -7.4337 -7.0984 -7.0984 -7.0872 -7.0872 -6.5744 -6.5744 -6.5667 -6.5667 -5.8835 -5.8835 -5.8717 -5.8717 -5.7111 -5.7111 -5.7013 -5.7013 -5.4980 -5.4980 -5.3920 -5.3920 -4.6256 -4.6256 -4.6016 -4.6016 -4.0101 -4.0101 -4.0039 -4.0039 -3.2806 -3.2806 -3.2472 -3.2472 -3.1591 -3.1591 -3.0676 -3.0676 -3.0164 -3.0164 -2.9921 -2.9921 -2.8048 -2.8048 -2.7577 -2.7577 -2.5740 -2.5740 -2.5494 -2.5494 -2.4592 -2.4592 -2.3513 -2.3513 -2.1888 -2.1888 -2.1079 -2.1079 -1.6329 -1.6329 -1.6045 -1.6045 -1.3845 -1.3845 -1.2919 -1.2919 -1.2311 -1.2311 -1.1715 -1.1715 -0.8200 -0.8200 -0.7810 -0.7810 -0.7473 -0.7473 -0.7201 -0.7201 -0.6602 -0.6602 -0.6044 -0.6044 -0.3152 -0.3152 -0.2895 -0.2895 -0.2537 -0.2537 -0.2291 -0.2291 -0.1720 -0.1720 -0.1540 -0.1540 -0.1374 -0.1374 -0.1160 -0.1160 -0.0751 -0.0751 -0.0528 -0.0528 0.0248 0.0248 0.0450 0.0450 2.1992 2.1992 2.2065 2.2065 6.5189 6.5189 6.5988 6.5988 6.6742 6.6742 6.8015 6.8015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9979 0.9979 0.9720 0.9720 0.8510 0.8510 0.0789 0.0789 0.0223 0.0223 0.0067 0.0067 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.2054 ev ! total energy = -680.16230548 Ry Harris-Foulkes estimate = -680.16230548 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -442.26869871 Ry hartree contribution = 277.04498222 Ry xc contribution = -159.62869634 Ry ewald contribution = -355.30635422 Ry smearing contrib. (-TS) = -0.00353843 Ry convergence has been achieved in 25 iterations Writing output data file SNO4.save init_run : 12.59s CPU 8.41s WALL ( 1 calls) electrons : 711.09s CPU 498.27s WALL ( 1 calls) Called by init_run: wfcinit : 10.28s CPU 6.69s WALL ( 1 calls) potinit : 0.39s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 545.74s CPU 409.78s WALL ( 25 calls) sum_band : 151.42s CPU 80.11s WALL ( 25 calls) v_of_rho : 0.76s CPU 0.39s WALL ( 26 calls) v_h : 0.07s CPU 0.03s WALL ( 26 calls) v_xc : 0.69s CPU 0.36s WALL ( 26 calls) newd : 12.27s CPU 7.55s WALL ( 26 calls) mix_rho : 0.68s CPU 0.35s WALL ( 25 calls) Called by c_bands: init_us_2 : 2.71s CPU 1.41s WALL ( 816 calls) cegterg : 519.52s CPU 395.98s WALL ( 400 calls) Called by sum_band: sum_band:bec : 10.50s CPU 5.34s WALL ( 400 calls) addusdens : 8.10s CPU 5.46s WALL ( 25 calls) Called by *egterg: h_psi : 372.57s CPU 251.99s WALL ( 1475 calls) s_psi : 26.32s CPU 25.29s WALL ( 1475 calls) g_psi : 0.44s CPU 0.49s WALL ( 1059 calls) cdiaghg : 65.17s CPU 65.97s WALL ( 1459 calls) cegterg:over : 17.62s CPU 17.60s WALL ( 1059 calls) cegterg:upda : 15.46s CPU 15.49s WALL ( 1059 calls) cegterg:last : 6.43s CPU 6.45s WALL ( 400 calls) cdiaghg:chol : 4.13s CPU 4.25s WALL ( 1459 calls) cdiaghg:inve : 3.02s CPU 3.15s WALL ( 1459 calls) cdiaghg:para : 5.79s CPU 5.90s WALL ( 2918 calls) Called by h_psi: h_psi:vloc : 312.68s CPU 201.15s WALL ( 1475 calls) h_psi:vnl : 57.75s CPU 49.23s WALL ( 1475 calls) add_vuspsi : 26.53s CPU 23.22s WALL ( 1475 calls) General routines calbec : 57.42s CPU 39.36s WALL ( 1875 calls) fft : 2.45s CPU 1.30s WALL ( 790 calls) ffts : 0.37s CPU 0.19s WALL ( 204 calls) fftw : 385.44s CPU 235.51s WALL ( 791012 calls) interpolate : 0.82s CPU 0.43s WALL ( 204 calls) Parallel routines fft_scatter : 117.68s CPU 80.20s WALL ( 792006 calls) PWSCF : 12m11.02s CPU 8m42.69s WALL This run was terminated on: 1:32: 1 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=