Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:28:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 32 5608 5608 783 Max 121 121 33 5612 5612 787 Sum 8641 8641 2333 403971 403971 56481 bravais-lattice index = 14 lattice parameter (alat) = 18.4647 a.u. unit-cell volume = 4177.3219 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 18.464662 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.554422 celldm(5)= -0.554422 celldm(6)= 0.108844 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.108844 0.994059 0.000000 ) a(3) = ( -0.554422 -0.497029 0.667516 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.109495 0.749046 ) b(2) = ( 0.000000 1.005977 0.749046 ) b(3) = ( 0.000000 0.000000 1.498091 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ni 10.00 58.69340 Ni( 1.00) Cs 9.00 132.90550 Cs( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5544222 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4970294 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5544222 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4970294 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3745228), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7490456), wk = 0.0277778 k( 4) = ( 0.0000000 0.3353256 0.2496819), wk = 0.0555556 k( 5) = ( 0.0000000 0.3353256 0.6242046), wk = 0.0555556 k( 6) = ( 0.0000000 0.3353256 -0.4993637), wk = 0.0555556 k( 7) = ( 0.0000000 0.3353256 -0.1248409), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0364983 0.2496819), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0364983 0.6242046), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0364983 -0.4993637), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0364983 -0.1248409), wk = 0.0555556 k( 12) = ( 0.3333333 0.2988272 0.4993637), wk = 0.0555556 k( 13) = ( 0.3333333 0.2988272 0.8738865), wk = 0.0555556 k( 14) = ( 0.3333333 0.2988272 -0.2496819), wk = 0.0555556 k( 15) = ( 0.3333333 0.2988272 0.1248409), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3718239 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3718239 0.3745228), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3718239 -0.7490456), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 403971 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.78 Mb ( 1440, 172) NL pseudopotentials 8.57 Mb ( 720, 780) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5612) G-vector shells 0.02 Mb ( 2653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.12 Mb ( 1440, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 4.09 Mb ( 780, 2, 172) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 143.77030, renormalised to 144.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 21.6 secs per-process dynamical memory: 208.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 2.6 total cpu time spent up to now is 132.1 secs total energy = -785.24416518 Ry Harris-Foulkes estimate = -786.02111965 Ry estimated scf accuracy < 1.05837325 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 6.1 total cpu time spent up to now is 208.3 secs total energy = -784.79273851 Ry Harris-Foulkes estimate = -786.22663110 Ry estimated scf accuracy < 4.03465766 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 3.0 total cpu time spent up to now is 266.0 secs total energy = -784.85860488 Ry Harris-Foulkes estimate = -786.04565601 Ry estimated scf accuracy < 7.74304793 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 315.0 secs total energy = -785.67841235 Ry Harris-Foulkes estimate = -785.75166969 Ry estimated scf accuracy < 0.21008638 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 2.9 total cpu time spent up to now is 365.5 secs total energy = -785.69212193 Ry Harris-Foulkes estimate = -785.70245990 Ry estimated scf accuracy < 0.07769341 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 1.9 total cpu time spent up to now is 410.9 secs total energy = -785.69032670 Ry Harris-Foulkes estimate = -785.69626566 Ry estimated scf accuracy < 0.05578465 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 1.4 total cpu time spent up to now is 455.8 secs total energy = -785.68809257 Ry Harris-Foulkes estimate = -785.69290641 Ry estimated scf accuracy < 0.03797256 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 4.0 total cpu time spent up to now is 504.2 secs total energy = -785.68423721 Ry Harris-Foulkes estimate = -785.69058220 Ry estimated scf accuracy < 0.05390877 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 548.6 secs total energy = -785.68234464 Ry Harris-Foulkes estimate = -785.68612747 Ry estimated scf accuracy < 0.01327395 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-06, avg # of iterations = 9.2 total cpu time spent up to now is 607.5 secs total energy = -785.68222138 Ry Harris-Foulkes estimate = -785.68320377 Ry estimated scf accuracy < 0.00273382 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 6.6 total cpu time spent up to now is 666.7 secs total energy = -785.68237653 Ry Harris-Foulkes estimate = -785.68249630 Ry estimated scf accuracy < 0.00028228 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 3.0 total cpu time spent up to now is 719.0 secs total energy = -785.68241118 Ry Harris-Foulkes estimate = -785.68245677 Ry estimated scf accuracy < 0.00041518 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 1.0 total cpu time spent up to now is 763.5 secs total energy = -785.68243633 Ry Harris-Foulkes estimate = -785.68243792 Ry estimated scf accuracy < 0.00001402 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-09, avg # of iterations = 4.0 total cpu time spent up to now is 818.6 secs total energy = -785.68243857 Ry Harris-Foulkes estimate = -785.68243905 Ry estimated scf accuracy < 0.00000212 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 877.7 secs total energy = -785.68243912 Ry Harris-Foulkes estimate = -785.68243916 Ry estimated scf accuracy < 0.00000025 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.6 total cpu time spent up to now is 933.5 secs total energy = -785.68243917 Ry Harris-Foulkes estimate = -785.68243917 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1004.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 50419 PWs) bands (ev): -15.8431 -15.8431 -15.8376 -15.8376 -15.6938 -15.6938 -15.6529 -15.6529 -15.6430 -15.6430 -15.6429 -15.6429 -11.2163 -11.2163 -11.1913 -11.1913 -11.0065 -11.0065 -10.9705 -10.9705 -10.9620 -10.9620 -10.9608 -10.9608 -10.9288 -10.9288 -10.9279 -10.9279 -9.7199 -9.7199 -9.6581 -9.6581 -4.6325 -4.6325 -4.5979 -4.5979 -4.5396 -4.5396 -4.5248 -4.5248 -4.4789 -4.4789 -4.3799 -4.3799 -3.3047 -3.3047 -3.2639 -3.2639 -3.2436 -3.2436 -3.2076 -3.2076 -3.1662 -3.1662 -3.1597 -3.1597 -3.1417 -3.1417 -3.0857 -3.0857 -2.9780 -2.9780 -2.9633 -2.9633 -2.9133 -2.9133 -2.8758 -2.8758 -0.9564 -0.9564 -0.9397 -0.9397 -0.2165 -0.2165 -0.1480 -0.1480 -0.1213 -0.1213 -0.1112 -0.1112 -0.1088 -0.1088 -0.0839 -0.0839 0.1506 0.1506 0.2295 0.2295 0.4000 0.4000 0.4610 0.4610 0.4774 0.4774 0.5526 0.5526 0.5838 0.5838 0.5869 0.5869 0.6183 0.6183 0.7727 0.7727 1.1892 1.1892 1.2263 1.2263 1.2378 1.2378 1.3545 1.3545 1.4072 1.4072 1.4456 1.4456 1.7838 1.7838 1.8592 1.8592 1.8907 1.8907 2.1521 2.1521 2.2330 2.2330 2.2477 2.2477 2.5807 2.5807 2.7537 2.7537 2.7584 2.7584 2.7608 2.7608 3.2234 3.2234 3.2608 3.2608 3.2766 3.2766 3.2874 3.2874 3.3054 3.3054 3.3214 3.3214 7.1576 7.1576 8.4699 8.4699 8.4919 8.4919 8.6020 8.6020 8.6084 8.6084 8.7707 8.7707 8.8380 8.8380 8.8381 8.8381 9.1339 9.1339 9.2605 9.2605 9.2886 9.2886 9.4230 9.4230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9822 0.7793 0.7793 0.5260 0.5260 0.3340 0.3340 0.1177 0.1177 0.0396 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3745 ( 50453 PWs) bands (ev): -15.8416 -15.8416 -15.8382 -15.8382 -15.6850 -15.6850 -15.6648 -15.6648 -15.6440 -15.6440 -15.6400 -15.6400 -11.2192 -11.2192 -11.2106 -11.2106 -10.9968 -10.9968 -10.9744 -10.9744 -10.9579 -10.9579 -10.9389 -10.9389 -10.9364 -10.9364 -10.9285 -10.9285 -9.7066 -9.7066 -9.6699 -9.6699 -4.6456 -4.6456 -4.5977 -4.5977 -4.5419 -4.5419 -4.5209 -4.5209 -4.4464 -4.4464 -4.3968 -4.3968 -3.3126 -3.3126 -3.2736 -3.2736 -3.2582 -3.2582 -3.1864 -3.1864 -3.1717 -3.1717 -3.1323 -3.1323 -3.1138 -3.1138 -3.0526 -3.0526 -3.0110 -3.0110 -2.9903 -2.9903 -2.9489 -2.9489 -2.8992 -2.8992 -0.9679 -0.9679 -0.9476 -0.9476 -0.1757 -0.1757 -0.1529 -0.1529 -0.1241 -0.1241 -0.1173 -0.1173 -0.1104 -0.1104 -0.0896 -0.0896 0.2174 0.2174 0.3127 0.3127 0.4069 0.4069 0.4430 0.4430 0.4897 0.4897 0.5606 0.5606 0.5665 0.5665 0.6097 0.6097 0.6208 0.6208 0.7341 0.7341 1.1632 1.1632 1.2060 1.2060 1.2914 1.2914 1.2949 1.2949 1.3805 1.3805 1.4290 1.4290 1.8083 1.8083 1.8737 1.8737 2.0310 2.0310 2.0519 2.0519 2.1591 2.1591 2.2267 2.2267 2.6297 2.6297 2.7272 2.7272 2.7645 2.7645 2.7835 2.7835 3.2198 3.2198 3.2495 3.2495 3.2557 3.2557 3.2720 3.2720 3.3022 3.3022 3.3051 3.3051 7.6342 7.6342 8.3153 8.3153 8.5013 8.5013 8.5912 8.5912 8.6829 8.6829 8.8274 8.8275 8.8947 8.8947 8.9017 8.9017 8.9247 8.9247 9.2890 9.2890 9.3161 9.3162 9.3707 9.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9863 0.9863 0.8900 0.8900 0.8371 0.8371 0.6079 0.6079 0.1440 0.1440 0.1197 0.1197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7490 ( 50508 PWs) bands (ev): -15.8402 -15.8402 -15.8387 -15.8387 -15.6731 -15.6731 -15.6726 -15.6726 -15.6450 -15.6450 -15.6442 -15.6442 -11.2276 -11.2276 -11.2227 -11.2227 -10.9736 -10.9736 -10.9717 -10.9717 -10.9638 -10.9638 -10.9544 -10.9544 -10.9288 -10.9288 -10.9183 -10.9183 -9.6931 -9.6931 -9.6816 -9.6816 -4.6592 -4.6592 -4.5973 -4.5973 -4.5451 -4.5451 -4.5100 -4.5100 -4.4228 -4.4228 -4.4136 -4.4136 -3.3221 -3.3221 -3.2921 -3.2921 -3.2465 -3.2465 -3.2088 -3.2088 -3.1294 -3.1294 -3.1207 -3.1207 -3.0841 -3.0841 -3.0790 -3.0790 -3.0513 -3.0513 -3.0062 -3.0062 -2.9210 -2.9210 -2.9186 -2.9186 -1.0070 -1.0070 -0.9643 -0.9643 -0.1354 -0.1354 -0.1229 -0.1229 -0.1203 -0.1203 -0.1160 -0.1160 -0.1089 -0.1089 -0.0910 -0.0910 0.3247 0.3247 0.3647 0.3647 0.4038 0.4038 0.4653 0.4653 0.4765 0.4765 0.5214 0.5214 0.5812 0.5812 0.6256 0.6256 0.6603 0.6603 0.6929 0.6929 1.1244 1.1244 1.1303 1.1303 1.1905 1.1905 1.2406 1.2406 1.4237 1.4237 1.5117 1.5117 1.8114 1.8114 1.8478 1.8478 1.8875 1.8875 2.1450 2.1450 2.2057 2.2057 2.2506 2.2506 2.6713 2.6713 2.7017 2.7017 2.7671 2.7671 2.8078 2.8078 3.2169 3.2169 3.2327 3.2327 3.2454 3.2454 3.2556 3.2556 3.2928 3.2928 3.3005 3.3005 8.2867 8.2867 8.3655 8.3655 8.4212 8.4212 8.5086 8.5086 8.8703 8.8704 8.9252 8.9252 8.9296 8.9296 8.9373 8.9373 9.0153 9.0153 9.0282 9.0283 9.0457 9.0458 9.1234 9.1234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.9654 0.9654 0.9162 0.9162 0.8383 0.8383 0.2514 0.2514 0.1602 0.1602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3353 0.2497 ( 50498 PWs) bands (ev): -15.8411 -15.8411 -15.8385 -15.8385 -15.6858 -15.6858 -15.6665 -15.6665 -15.6414 -15.6414 -15.6402 -15.6402 -11.2231 -11.2231 -11.2117 -11.2117 -10.9950 -10.9950 -10.9782 -10.9782 -10.9481 -10.9481 -10.9444 -10.9444 -10.9326 -10.9326 -10.9289 -10.9289 -9.7038 -9.7038 -9.6729 -9.6729 -4.6302 -4.6302 -4.6076 -4.6076 -4.5484 -4.5484 -4.5166 -4.5166 -4.4501 -4.4501 -4.3981 -4.3981 -3.3093 -3.3093 -3.2703 -3.2703 -3.2250 -3.2250 -3.2068 -3.2068 -3.1722 -3.1722 -3.1451 -3.1451 -3.1031 -3.1031 -3.0692 -3.0692 -3.0087 -3.0087 -2.9832 -2.9832 -2.9532 -2.9532 -2.9119 -2.9119 -0.9667 -0.9667 -0.9593 -0.9593 -0.1705 -0.1705 -0.1542 -0.1542 -0.1330 -0.1330 -0.1229 -0.1229 -0.0991 -0.0991 -0.0820 -0.0820 0.2314 0.2314 0.3092 0.3092 0.4214 0.4214 0.4338 0.4338 0.4951 0.4951 0.5516 0.5516 0.5694 0.5694 0.6032 0.6032 0.6556 0.6556 0.7164 0.7164 1.2043 1.2043 1.2162 1.2162 1.2690 1.2690 1.2979 1.2979 1.3579 1.3579 1.3973 1.3973 1.8785 1.8785 1.9522 1.9522 1.9846 1.9846 2.0638 2.0638 2.1367 2.1367 2.1571 2.1571 2.6370 2.6370 2.7195 2.7195 2.7672 2.7672 2.7734 2.7734 3.2246 3.2246 3.2337 3.2337 3.2567 3.2567 3.2688 3.2688 3.2996 3.2996 3.3015 3.3015 7.7430 7.7430 8.4312 8.4312 8.4827 8.4827 8.5934 8.5934 8.6936 8.6936 8.7791 8.7791 8.8170 8.8170 8.9477 8.9477 9.0366 9.0366 9.1182 9.1182 9.2608 9.2608 9.4483 9.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9806 0.9806 0.9629 0.9629 0.8270 0.8270 0.6630 0.6630 0.1694 0.1694 0.1509 0.1509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3353 0.6242 ( 50475 PWs) bands (ev): -15.8395 -15.8395 -15.8394 -15.8394 -15.6789 -15.6789 -15.6712 -15.6712 -15.6430 -15.6430 -15.6415 -15.6415 -11.2283 -11.2283 -11.2204 -11.2204 -10.9818 -10.9818 -10.9777 -10.9777 -10.9564 -10.9564 -10.9435 -10.9435 -10.9302 -10.9302 -10.9225 -10.9225 -9.6895 -9.6895 -9.6861 -9.6861 -4.6369 -4.6369 -4.6148 -4.6148 -4.5378 -4.5378 -4.5184 -4.5184 -4.4316 -4.4316 -4.4101 -4.4101 -3.3090 -3.3090 -3.2747 -3.2747 -3.2404 -3.2404 -3.2071 -3.2071 -3.1642 -3.1642 -3.1385 -3.1385 -3.0943 -3.0943 -3.0562 -3.0562 -3.0243 -3.0243 -2.9996 -2.9996 -2.9526 -2.9526 -2.9188 -2.9188 -0.9886 -0.9886 -0.9713 -0.9713 -0.1465 -0.1465 -0.1420 -0.1420 -0.1255 -0.1255 -0.1183 -0.1183 -0.0961 -0.0961 -0.0804 -0.0804 0.2956 0.2956 0.3284 0.3284 0.4201 0.4201 0.4475 0.4475 0.4898 0.4898 0.5275 0.5275 0.5957 0.5957 0.6308 0.6308 0.6634 0.6634 0.6852 0.6852 1.1406 1.1406 1.2069 1.2069 1.2162 1.2162 1.2485 1.2485 1.3678 1.3678 1.4678 1.4678 1.8724 1.8724 1.9050 1.9050 1.9681 1.9681 2.0728 2.0728 2.1386 2.1386 2.2132 2.2132 2.6782 2.6782 2.6911 2.6911 2.7739 2.7739 2.7835 2.7835 3.2185 3.2185 3.2365 3.2365 3.2481 3.2481 3.2526 3.2526 3.2939 3.2939 3.2954 3.2954 8.2895 8.2895 8.3811 8.3811 8.4003 8.4003 8.5490 8.5490 8.6928 8.6928 8.7594 8.7594 8.9085 8.9085 8.9854 8.9854 9.0469 9.0469 9.1018 9.1018 9.1701 9.1701 9.3499 9.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.9548 0.9548 0.8998 0.8998 0.8659 0.8659 0.2373 0.2373 0.2182 0.2182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3353-0.4994 ( 50493 PWs) bands (ev): -15.8400 -15.8400 -15.8392 -15.8392 -15.6760 -15.6760 -15.6758 -15.6758 -15.6414 -15.6414 -15.6412 -15.6412 -11.2240 -11.2240 -11.2210 -11.2210 -10.9857 -10.9857 -10.9813 -10.9813 -10.9471 -10.9471 -10.9441 -10.9441 -10.9301 -10.9301 -10.9279 -10.9279 -9.6909 -9.6909 -9.6851 -9.6851 -4.6350 -4.6350 -4.6124 -4.6124 -4.5351 -4.5351 -4.5263 -4.5263 -4.4221 -4.4221 -4.4185 -4.4185 -3.3044 -3.3044 -3.2850 -3.2850 -3.2319 -3.2319 -3.1965 -3.1965 -3.1679 -3.1679 -3.1467 -3.1467 -3.0844 -3.0844 -3.0640 -3.0640 -3.0168 -3.0168 -2.9943 -2.9943 -2.9466 -2.9466 -2.9389 -2.9389 -0.9777 -0.9777 -0.9663 -0.9663 -0.1534 -0.1534 -0.1474 -0.1474 -0.1300 -0.1300 -0.1244 -0.1244 -0.0949 -0.0949 -0.0802 -0.0802 0.2858 0.2858 0.3107 0.3107 0.4260 0.4260 0.4509 0.4509 0.4982 0.4982 0.5260 0.5260 0.5872 0.5872 0.6083 0.6083 0.6586 0.6586 0.6982 0.6982 1.1798 1.1798 1.2087 1.2087 1.2383 1.2383 1.2629 1.2629 1.3740 1.3740 1.4186 1.4186 1.8981 1.8981 1.9351 1.9351 1.9713 1.9713 2.0762 2.0762 2.1376 2.1376 2.1498 2.1498 2.6766 2.6766 2.6907 2.6907 2.7720 2.7720 2.7807 2.7807 3.2194 3.2194 3.2327 3.2327 3.2523 3.2523 3.2586 3.2586 3.2955 3.2955 3.2970 3.2970 8.1810 8.1810 8.3383 8.3383 8.4401 8.4401 8.5350 8.5350 8.6636 8.6636 8.7787 8.7787 8.8842 8.8842 8.9505 8.9505 9.0606 9.0606 9.1047 9.1047 9.2164 9.2165 9.3434 9.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9867 0.9867 0.9655 0.9655 0.8687 0.8687 0.8063 0.8063 0.2161 0.2161 0.1986 0.1986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3353-0.1248 ( 50469 PWs) bands (ev): -15.8415 -15.8415 -15.8382 -15.8382 -15.6889 -15.6889 -15.6620 -15.6620 -15.6425 -15.6425 -15.6403 -15.6403 -11.2239 -11.2239 -11.2070 -11.2070 -10.9967 -10.9967 -10.9744 -10.9744 -10.9567 -10.9567 -10.9460 -10.9460 -10.9307 -10.9307 -10.9267 -10.9267 -9.7086 -9.7086 -9.6685 -9.6685 -4.6297 -4.6297 -4.6058 -4.6058 -4.5494 -4.5494 -4.5137 -4.5137 -4.4621 -4.4621 -4.3915 -4.3915 -3.3131 -3.3131 -3.2529 -3.2529 -3.2352 -3.2352 -3.2106 -3.2106 -3.1673 -3.1673 -3.1465 -3.1465 -3.1234 -3.1234 -3.0768 -3.0768 -3.0043 -3.0043 -2.9760 -2.9760 -2.9448 -2.9448 -2.8950 -2.8950 -0.9690 -0.9690 -0.9607 -0.9607 -0.1721 -0.1721 -0.1502 -0.1502 -0.1313 -0.1313 -0.1197 -0.1197 -0.1017 -0.1017 -0.0857 -0.0857 0.2145 0.2145 0.2988 0.2988 0.4134 0.4134 0.4387 0.4387 0.4851 0.4851 0.5595 0.5595 0.5706 0.5706 0.6136 0.6136 0.6525 0.6525 0.7272 0.7272 1.1783 1.1783 1.2143 1.2143 1.2619 1.2619 1.2962 1.2962 1.3691 1.3691 1.4320 1.4320 1.8503 1.8503 1.9268 1.9268 1.9719 1.9719 2.0711 2.0711 2.1458 2.1458 2.2124 2.2124 2.6204 2.6204 2.7300 2.7300 2.7649 2.7649 2.7713 2.7713 3.2257 3.2257 3.2403 3.2403 3.2571 3.2571 3.2696 3.2696 3.3012 3.3012 3.3025 3.3025 7.6053 7.6053 8.4094 8.4094 8.5026 8.5026 8.6125 8.6125 8.6883 8.6883 8.8058 8.8058 8.8812 8.8812 8.9323 8.9323 9.0569 9.0569 9.1516 9.1516 9.2700 9.2700 9.3916 9.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.9410 0.9410 0.8233 0.8233 0.6488 0.6488 0.1535 0.1535 0.1414 0.1414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0365 0.2497 ( 50498 PWs) bands (ev): -15.8411 -15.8411 -15.8385 -15.8385 -15.6858 -15.6858 -15.6665 -15.6665 -15.6414 -15.6414 -15.6402 -15.6402 -11.2231 -11.2231 -11.2117 -11.2117 -10.9950 -10.9950 -10.9782 -10.9782 -10.9481 -10.9481 -10.9444 -10.9444 -10.9326 -10.9326 -10.9289 -10.9289 -9.7038 -9.7038 -9.6729 -9.6729 -4.6302 -4.6302 -4.6076 -4.6076 -4.5484 -4.5484 -4.5166 -4.5166 -4.4501 -4.4501 -4.3981 -4.3981 -3.3093 -3.3093 -3.2703 -3.2703 -3.2250 -3.2250 -3.2068 -3.2068 -3.1722 -3.1722 -3.1451 -3.1451 -3.1031 -3.1031 -3.0692 -3.0692 -3.0087 -3.0087 -2.9832 -2.9832 -2.9532 -2.9532 -2.9119 -2.9119 -0.9667 -0.9667 -0.9593 -0.9593 -0.1705 -0.1705 -0.1542 -0.1542 -0.1330 -0.1330 -0.1229 -0.1229 -0.0992 -0.0992 -0.0820 -0.0820 0.2314 0.2314 0.3092 0.3092 0.4214 0.4214 0.4338 0.4338 0.4951 0.4951 0.5516 0.5516 0.5694 0.5694 0.6032 0.6032 0.6556 0.6556 0.7164 0.7164 1.2043 1.2043 1.2162 1.2162 1.2690 1.2690 1.2979 1.2979 1.3579 1.3579 1.3973 1.3973 1.8785 1.8785 1.9522 1.9522 1.9846 1.9846 2.0638 2.0638 2.1367 2.1367 2.1571 2.1571 2.6370 2.6370 2.7195 2.7195 2.7672 2.7672 2.7734 2.7734 3.2246 3.2246 3.2337 3.2337 3.2567 3.2567 3.2688 3.2688 3.2996 3.2996 3.3015 3.3015 7.7430 7.7430 8.4312 8.4312 8.4827 8.4827 8.5934 8.5934 8.6936 8.6936 8.7791 8.7791 8.8170 8.8170 8.9477 8.9477 9.0366 9.0366 9.1182 9.1182 9.2608 9.2608 9.4484 9.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9806 0.9806 0.9629 0.9629 0.8270 0.8270 0.6630 0.6630 0.1694 0.1694 0.1509 0.1509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0365 0.6242 ( 50475 PWs) bands (ev): -15.8395 -15.8395 -15.8394 -15.8394 -15.6789 -15.6789 -15.6712 -15.6712 -15.6430 -15.6430 -15.6415 -15.6415 -11.2283 -11.2283 -11.2204 -11.2204 -10.9818 -10.9818 -10.9778 -10.9778 -10.9564 -10.9564 -10.9436 -10.9436 -10.9302 -10.9302 -10.9225 -10.9225 -9.6895 -9.6895 -9.6861 -9.6861 -4.6369 -4.6369 -4.6148 -4.6148 -4.5378 -4.5378 -4.5184 -4.5184 -4.4316 -4.4316 -4.4101 -4.4101 -3.3090 -3.3090 -3.2747 -3.2747 -3.2404 -3.2404 -3.2071 -3.2071 -3.1642 -3.1642 -3.1385 -3.1385 -3.0943 -3.0943 -3.0562 -3.0562 -3.0243 -3.0243 -2.9996 -2.9996 -2.9526 -2.9526 -2.9188 -2.9188 -0.9886 -0.9886 -0.9713 -0.9713 -0.1465 -0.1465 -0.1420 -0.1420 -0.1255 -0.1255 -0.1183 -0.1183 -0.0962 -0.0962 -0.0804 -0.0804 0.2956 0.2956 0.3284 0.3284 0.4201 0.4201 0.4475 0.4475 0.4898 0.4898 0.5275 0.5275 0.5958 0.5958 0.6307 0.6307 0.6634 0.6634 0.6852 0.6852 1.1406 1.1406 1.2069 1.2069 1.2163 1.2163 1.2485 1.2485 1.3678 1.3678 1.4678 1.4678 1.8724 1.8724 1.9050 1.9050 1.9681 1.9681 2.0728 2.0728 2.1386 2.1386 2.2132 2.2132 2.6782 2.6782 2.6911 2.6911 2.7739 2.7739 2.7835 2.7835 3.2185 3.2185 3.2365 3.2365 3.2481 3.2481 3.2526 3.2526 3.2939 3.2939 3.2954 3.2954 8.2895 8.2895 8.3811 8.3811 8.4003 8.4003 8.5490 8.5490 8.6928 8.6928 8.7594 8.7594 8.9085 8.9086 8.9854 8.9854 9.0469 9.0469 9.1018 9.1018 9.1702 9.1702 9.3495 9.3497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.9548 0.9548 0.8998 0.8998 0.8659 0.8659 0.2373 0.2373 0.2181 0.2181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0365-0.4994 ( 50493 PWs) bands (ev): -15.8400 -15.8400 -15.8392 -15.8392 -15.6760 -15.6760 -15.6758 -15.6758 -15.6414 -15.6414 -15.6412 -15.6412 -11.2240 -11.2240 -11.2210 -11.2210 -10.9857 -10.9857 -10.9813 -10.9813 -10.9471 -10.9471 -10.9441 -10.9441 -10.9301 -10.9301 -10.9279 -10.9279 -9.6909 -9.6909 -9.6851 -9.6851 -4.6350 -4.6350 -4.6124 -4.6124 -4.5351 -4.5351 -4.5263 -4.5263 -4.4221 -4.4221 -4.4185 -4.4185 -3.3044 -3.3044 -3.2850 -3.2850 -3.2319 -3.2319 -3.1965 -3.1965 -3.1679 -3.1679 -3.1467 -3.1467 -3.0844 -3.0844 -3.0640 -3.0640 -3.0168 -3.0168 -2.9943 -2.9943 -2.9466 -2.9466 -2.9389 -2.9389 -0.9777 -0.9777 -0.9663 -0.9663 -0.1534 -0.1534 -0.1474 -0.1474 -0.1300 -0.1300 -0.1243 -0.1243 -0.0949 -0.0949 -0.0802 -0.0802 0.2858 0.2858 0.3107 0.3107 0.4260 0.4260 0.4509 0.4509 0.4982 0.4982 0.5260 0.5260 0.5872 0.5872 0.6083 0.6083 0.6586 0.6586 0.6982 0.6982 1.1798 1.1798 1.2087 1.2087 1.2383 1.2383 1.2629 1.2629 1.3740 1.3740 1.4186 1.4186 1.8981 1.8981 1.9351 1.9351 1.9713 1.9713 2.0762 2.0762 2.1376 2.1376 2.1498 2.1498 2.6766 2.6766 2.6907 2.6907 2.7720 2.7720 2.7807 2.7807 3.2194 3.2194 3.2327 3.2327 3.2523 3.2523 3.2586 3.2586 3.2955 3.2955 3.2970 3.2970 8.1810 8.1810 8.3383 8.3383 8.4401 8.4401 8.5350 8.5350 8.6636 8.6636 8.7787 8.7787 8.8842 8.8842 8.9505 8.9505 9.0606 9.0606 9.1047 9.1047 9.2165 9.2165 9.3434 9.3434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9867 0.9867 0.9655 0.9655 0.8687 0.8687 0.8062 0.8062 0.2161 0.2161 0.1986 0.1986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0365-0.1248 ( 50469 PWs) bands (ev): -15.8415 -15.8415 -15.8382 -15.8382 -15.6889 -15.6889 -15.6620 -15.6620 -15.6425 -15.6425 -15.6403 -15.6403 -11.2239 -11.2239 -11.2070 -11.2070 -10.9967 -10.9967 -10.9743 -10.9743 -10.9567 -10.9567 -10.9461 -10.9461 -10.9307 -10.9307 -10.9267 -10.9267 -9.7086 -9.7086 -9.6685 -9.6685 -4.6297 -4.6297 -4.6058 -4.6058 -4.5494 -4.5494 -4.5137 -4.5137 -4.4621 -4.4621 -4.3915 -4.3915 -3.3131 -3.3131 -3.2529 -3.2529 -3.2352 -3.2352 -3.2106 -3.2106 -3.1673 -3.1673 -3.1465 -3.1465 -3.1234 -3.1234 -3.0768 -3.0768 -3.0043 -3.0043 -2.9760 -2.9760 -2.9448 -2.9448 -2.8950 -2.8950 -0.9690 -0.9690 -0.9607 -0.9607 -0.1721 -0.1721 -0.1503 -0.1503 -0.1313 -0.1313 -0.1197 -0.1197 -0.1018 -0.1018 -0.0858 -0.0858 0.2145 0.2145 0.2988 0.2988 0.4134 0.4134 0.4387 0.4387 0.4851 0.4851 0.5595 0.5595 0.5706 0.5706 0.6136 0.6136 0.6525 0.6525 0.7272 0.7272 1.1783 1.1783 1.2143 1.2143 1.2619 1.2619 1.2962 1.2962 1.3692 1.3692 1.4320 1.4320 1.8503 1.8503 1.9268 1.9268 1.9719 1.9719 2.0711 2.0711 2.1458 2.1458 2.2124 2.2124 2.6204 2.6204 2.7300 2.7300 2.7649 2.7649 2.7713 2.7713 3.2257 3.2257 3.2403 3.2403 3.2571 3.2571 3.2696 3.2696 3.3012 3.3012 3.3025 3.3025 7.6053 7.6053 8.4094 8.4094 8.5026 8.5026 8.6125 8.6125 8.6883 8.6883 8.8058 8.8058 8.8812 8.8812 8.9323 8.9323 9.0569 9.0569 9.1516 9.1516 9.2700 9.2700 9.3915 9.3916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9791 0.9791 0.9410 0.9410 0.8233 0.8233 0.6488 0.6488 0.1535 0.1535 0.1413 0.1413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2988 0.4994 ( 50482 PWs) bands (ev): -15.8395 -15.8395 -15.8394 -15.8394 -15.6800 -15.6800 -15.6692 -15.6692 -15.6441 -15.6441 -15.6415 -15.6415 -11.2298 -11.2298 -11.2202 -11.2202 -10.9819 -10.9819 -10.9712 -10.9712 -10.9632 -10.9632 -10.9436 -10.9436 -10.9305 -10.9305 -10.9202 -10.9202 -9.6911 -9.6911 -9.6843 -9.6843 -4.6376 -4.6376 -4.6158 -4.6158 -4.5396 -4.5396 -4.5138 -4.5138 -4.4362 -4.4362 -4.4067 -4.4067 -3.3106 -3.3106 -3.2681 -3.2681 -3.2453 -3.2453 -3.2121 -3.2121 -3.1656 -3.1656 -3.1325 -3.1325 -3.1001 -3.1001 -3.0493 -3.0493 -3.0278 -3.0278 -3.0039 -3.0039 -2.9555 -2.9555 -2.9089 -2.9089 -0.9935 -0.9935 -0.9734 -0.9734 -0.1447 -0.1447 -0.1408 -0.1408 -0.1241 -0.1241 -0.1112 -0.1112 -0.0985 -0.0985 -0.0807 -0.0807 0.2911 0.2911 0.3604 0.3604 0.3923 0.3923 0.4538 0.4538 0.4827 0.4827 0.5337 0.5337 0.5963 0.5963 0.6453 0.6453 0.6662 0.6662 0.6771 0.6771 1.1195 1.1195 1.2087 1.2087 1.2123 1.2123 1.2412 1.2412 1.3648 1.3648 1.4863 1.4863 1.8507 1.8507 1.9047 1.9047 1.9680 1.9680 2.0716 2.0716 2.1379 2.1379 2.2382 2.2382 2.6742 2.6742 2.6954 2.6954 2.7747 2.7747 2.7846 2.7846 3.2183 3.2183 3.2398 3.2398 3.2457 3.2457 3.2494 3.2494 3.2932 3.2932 3.2948 3.2948 8.2657 8.2657 8.3891 8.3891 8.4749 8.4749 8.5857 8.5857 8.6208 8.6208 8.8443 8.8443 8.9030 8.9030 8.9190 8.9190 9.0475 9.0475 9.1495 9.1495 9.1869 9.1869 9.3496 9.3496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.9432 0.9432 0.9149 0.9149 0.8910 0.8910 0.2464 0.2464 0.2251 0.2251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2988 0.8739 ( 50474 PWs) bands (ev): -15.8397 -15.8397 -15.8392 -15.8392 -15.6749 -15.6749 -15.6719 -15.6719 -15.6444 -15.6444 -15.6436 -15.6436 -11.2273 -11.2273 -11.2230 -11.2230 -10.9767 -10.9767 -10.9720 -10.9720 -10.9621 -10.9621 -10.9526 -10.9526 -10.9271 -10.9271 -10.9202 -10.9202 -9.6886 -9.6886 -9.6863 -9.6863 -4.6444 -4.6444 -4.6172 -4.6172 -4.5335 -4.5335 -4.5152 -4.5152 -4.4246 -4.4246 -4.4131 -4.4131 -3.3070 -3.3070 -3.2765 -3.2765 -3.2591 -3.2591 -3.2168 -3.2168 -3.1561 -3.1561 -3.1297 -3.1297 -3.0790 -3.0790 -3.0580 -3.0580 -3.0375 -3.0375 -3.0135 -3.0135 -2.9315 -2.9315 -2.9166 -2.9166 -0.9945 -0.9945 -0.9736 -0.9736 -0.1378 -0.1378 -0.1324 -0.1324 -0.1213 -0.1213 -0.1136 -0.1136 -0.1010 -0.1010 -0.0874 -0.0874 0.3215 0.3215 0.3363 0.3363 0.4094 0.4094 0.4637 0.4637 0.4776 0.4776 0.5170 0.5170 0.5991 0.5991 0.6440 0.6440 0.6592 0.6592 0.6745 0.6745 1.1272 1.1272 1.1549 1.1549 1.2059 1.2059 1.2285 1.2285 1.4235 1.4235 1.4896 1.4896 1.8440 1.8440 1.8551 1.8551 1.9443 1.9443 2.0742 2.0742 2.1938 2.1938 2.2361 2.2361 2.6833 2.6833 2.6893 2.6893 2.7771 2.7771 2.7944 2.7944 3.2247 3.2247 3.2405 3.2405 3.2456 3.2456 3.2478 3.2478 3.2919 3.2919 3.2953 3.2953 8.3391 8.3391 8.4049 8.4049 8.4663 8.4663 8.5227 8.5227 8.6448 8.6448 8.8331 8.8331 8.9603 8.9603 8.9774 8.9775 8.9925 8.9925 9.1301 9.1302 9.1465 9.1465 9.2128 9.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9804 0.9804 0.9402 0.9402 0.9156 0.9156 0.9019 0.9019 0.2648 0.2648 0.2185 0.2185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2988-0.2497 ( 50433 PWs) bands (ev): -15.8403 -15.8403 -15.8386 -15.8386 -15.6908 -15.6908 -15.6600 -15.6600 -15.6435 -15.6435 -15.6403 -15.6403 -11.2366 -11.2366 -11.2126 -11.2126 -10.9868 -10.9868 -10.9693 -10.9693 -10.9662 -10.9662 -10.9412 -10.9412 -10.9272 -10.9272 -10.9202 -10.9202 -9.7043 -9.7043 -9.6725 -9.6725 -4.6197 -4.6197 -4.6114 -4.6114 -4.5501 -4.5501 -4.5138 -4.5138 -4.4691 -4.4691 -4.3926 -4.3926 -3.3187 -3.3187 -3.2353 -3.2353 -3.2142 -3.2142 -3.2013 -3.2013 -3.1733 -3.1733 -3.1521 -3.1521 -3.1445 -3.1445 -3.0943 -3.0943 -3.0091 -3.0091 -2.9794 -2.9794 -2.9508 -2.9508 -2.8889 -2.8889 -1.0039 -1.0039 -0.9854 -0.9854 -0.1470 -0.1470 -0.1427 -0.1427 -0.1244 -0.1244 -0.1067 -0.1067 -0.0970 -0.0970 -0.0760 -0.0760 0.2383 0.2383 0.3459 0.3459 0.4054 0.4054 0.4435 0.4435 0.4732 0.4732 0.5639 0.5639 0.5809 0.5809 0.6641 0.6641 0.7020 0.7020 0.7100 0.7100 1.1043 1.1043 1.1985 1.1985 1.2203 1.2203 1.2279 1.2279 1.3873 1.3873 1.4748 1.4748 1.8536 1.8536 1.9334 1.9334 1.9678 1.9678 2.0869 2.0869 2.1464 2.1464 2.2471 2.2471 2.6318 2.6318 2.7221 2.7221 2.7611 2.7611 2.7691 2.7691 3.2033 3.2033 3.2348 3.2348 3.2475 3.2475 3.2535 3.2535 3.2858 3.2858 3.2992 3.2992 7.9937 7.9937 8.3332 8.3332 8.3980 8.3980 8.7438 8.7438 8.8450 8.8450 8.9227 8.9227 8.9379 8.9379 8.9459 8.9459 9.1612 9.1612 9.1999 9.1999 9.2147 9.2147 9.3673 9.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.9599 0.9599 0.9039 0.9039 0.8585 0.8585 0.3599 0.3599 0.1737 0.1737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2988 0.1248 ( 50467 PWs) bands (ev): -15.8406 -15.8406 -15.8383 -15.8383 -15.6942 -15.6942 -15.6553 -15.6553 -15.6432 -15.6432 -15.6418 -15.6418 -11.2391 -11.2391 -11.2098 -11.2098 -10.9868 -10.9868 -10.9689 -10.9689 -10.9670 -10.9670 -10.9457 -10.9457 -10.9225 -10.9225 -10.9200 -10.9200 -9.7091 -9.7091 -9.6681 -9.6681 -4.6137 -4.6137 -4.6094 -4.6094 -4.5477 -4.5477 -4.5225 -4.5225 -4.4783 -4.4783 -4.3883 -4.3883 -3.3176 -3.3176 -3.2219 -3.2219 -3.2132 -3.2132 -3.1941 -3.1941 -3.1730 -3.1730 -3.1660 -3.1660 -3.1518 -3.1518 -3.1218 -3.1218 -3.0017 -3.0017 -2.9756 -2.9756 -2.9310 -2.9310 -2.8823 -2.8823 -1.0132 -1.0132 -0.9939 -0.9939 -0.1405 -0.1405 -0.1386 -0.1386 -0.1191 -0.1191 -0.1050 -0.1050 -0.0987 -0.0987 -0.0786 -0.0786 0.2221 0.2221 0.3326 0.3326 0.3912 0.3912 0.4448 0.4448 0.4934 0.4934 0.5709 0.5709 0.5764 0.5764 0.6737 0.6737 0.7143 0.7143 0.7290 0.7290 1.0937 1.0937 1.1467 1.1467 1.2213 1.2213 1.2249 1.2249 1.4339 1.4339 1.4737 1.4737 1.8426 1.8426 1.9247 1.9247 1.9378 1.9378 2.0902 2.0902 2.2120 2.2120 2.2549 2.2549 2.6149 2.6149 2.7300 2.7300 2.7537 2.7537 2.7670 2.7670 3.2002 3.2002 3.2322 3.2322 3.2475 3.2475 3.2542 3.2542 3.2808 3.2808 3.3015 3.3015 7.8986 7.8986 8.3229 8.3229 8.3438 8.3438 8.7584 8.7584 8.7955 8.7955 9.0440 9.0440 9.0558 9.0558 9.1168 9.1168 9.1479 9.1480 9.2493 9.2493 9.3022 9.3022 9.3335 9.3336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9665 0.9665 0.9041 0.9041 0.8516 0.8516 0.4484 0.4484 0.1506 0.1506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3718-0.0000 ( 50457 PWs) bands (ev): -15.8409 -15.8409 -15.8385 -15.8385 -15.6796 -15.6796 -15.6689 -15.6689 -15.6444 -15.6444 -15.6413 -15.6413 -11.2209 -11.2209 -11.2193 -11.2193 -10.9888 -10.9888 -10.9742 -10.9742 -10.9565 -10.9565 -10.9465 -10.9465 -10.9290 -10.9290 -10.9266 -10.9266 -9.6998 -9.6998 -9.6758 -9.6758 -4.6526 -4.6526 -4.5975 -4.5975 -4.5366 -4.5366 -4.5242 -4.5242 -4.4294 -4.4294 -4.4079 -4.4079 -3.3165 -3.3165 -3.2828 -3.2828 -3.2596 -3.2596 -3.1854 -3.1854 -3.1585 -3.1585 -3.1180 -3.1180 -3.1109 -3.1109 -3.0583 -3.0583 -3.0311 -3.0311 -2.9886 -2.9886 -2.9473 -2.9473 -2.9103 -2.9103 -0.9843 -0.9843 -0.9554 -0.9554 -0.1502 -0.1502 -0.1432 -0.1432 -0.1215 -0.1215 -0.1156 -0.1156 -0.1146 -0.1146 -0.0912 -0.0912 0.2529 0.2529 0.3645 0.3645 0.3868 0.3868 0.4646 0.4646 0.4776 0.4776 0.5433 0.5433 0.5825 0.5825 0.6116 0.6116 0.6307 0.6307 0.7188 0.7188 1.1432 1.1432 1.1861 1.1861 1.2292 1.2292 1.2671 1.2671 1.4255 1.4255 1.4486 1.4486 1.8119 1.8119 1.8769 1.8769 1.9419 1.9419 2.1360 2.1360 2.1590 2.1590 2.2216 2.2216 2.6511 2.6511 2.7145 2.7145 2.7660 2.7660 2.7957 2.7957 3.2166 3.2166 3.2419 3.2419 3.2509 3.2509 3.2645 3.2645 3.2982 3.2982 3.3014 3.3014 7.9248 7.9248 8.2590 8.2590 8.5231 8.5231 8.6400 8.6400 8.6903 8.6903 8.8291 8.8291 8.8412 8.8412 8.9213 8.9213 8.9530 8.9530 9.2152 9.2152 9.2458 9.2459 9.2982 9.2983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.9342 0.9342 0.8797 0.8797 0.7300 0.7300 0.1845 0.1845 0.1520 0.1520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3718 0.3745 ( 50490 PWs) bands (ev): -15.8398 -15.8398 -15.8390 -15.8390 -15.6818 -15.6818 -15.6715 -15.6715 -15.6413 -15.6413 -15.6401 -15.6401 -11.2313 -11.2313 -11.2183 -11.2183 -10.9852 -10.9852 -10.9800 -10.9800 -10.9521 -10.9521 -10.9345 -10.9345 -10.9332 -10.9332 -10.9258 -10.9258 -9.6886 -9.6886 -9.6876 -9.6876 -4.6386 -4.6386 -4.5993 -4.5993 -4.5413 -4.5413 -4.5272 -4.5272 -4.4347 -4.4347 -4.4107 -4.4107 -3.3161 -3.3161 -3.2704 -3.2704 -3.2249 -3.2249 -3.1949 -3.1949 -3.1728 -3.1728 -3.1269 -3.1269 -3.0977 -3.0977 -3.0704 -3.0704 -3.0319 -3.0319 -2.9808 -2.9808 -2.9611 -2.9611 -2.9315 -2.9315 -0.9893 -0.9893 -0.9701 -0.9701 -0.1542 -0.1542 -0.1474 -0.1474 -0.1318 -0.1318 -0.1236 -0.1236 -0.0940 -0.0940 -0.0645 -0.0645 0.2906 0.2906 0.3124 0.3124 0.4211 0.4211 0.4595 0.4595 0.4982 0.4982 0.5462 0.5462 0.5685 0.5685 0.6154 0.6154 0.6529 0.6529 0.7261 0.7261 1.1659 1.1659 1.2052 1.2052 1.2408 1.2408 1.2722 1.2722 1.3308 1.3308 1.4282 1.4282 1.8524 1.8524 1.9418 1.9418 2.0360 2.0360 2.0529 2.0529 2.1461 2.1461 2.1776 2.1776 2.6746 2.6746 2.6919 2.6919 2.7675 2.7675 2.7738 2.7738 3.2042 3.2042 3.2365 3.2365 3.2471 3.2471 3.2578 3.2578 3.2894 3.2894 3.2975 3.2975 8.2465 8.2465 8.2621 8.2621 8.5252 8.5252 8.5297 8.5297 8.5974 8.5974 8.8350 8.8350 8.9427 8.9427 8.9607 8.9607 9.1914 9.1915 9.1963 9.1963 9.2524 9.2524 9.3923 9.3924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.9548 0.9548 0.9062 0.9062 0.8156 0.8156 0.3015 0.3015 0.1930 0.1930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3718-0.7490 ( 50448 PWs) bands (ev): -15.8396 -15.8396 -15.8388 -15.8388 -15.6912 -15.6912 -15.6601 -15.6601 -15.6434 -15.6434 -15.6404 -15.6404 -11.2424 -11.2424 -11.2161 -11.2161 -10.9805 -10.9805 -10.9711 -10.9711 -10.9682 -10.9682 -10.9370 -10.9370 -10.9254 -10.9254 -10.9183 -10.9183 -9.7013 -9.7013 -9.6753 -9.6753 -4.6265 -4.6265 -4.6017 -4.6017 -4.5516 -4.5516 -4.5141 -4.5141 -4.4705 -4.4705 -4.3944 -4.3944 -3.3197 -3.3197 -3.2326 -3.2326 -3.2152 -3.2152 -3.2073 -3.2073 -3.1648 -3.1648 -3.1529 -3.1529 -3.1250 -3.1250 -3.1082 -3.1082 -3.0176 -3.0176 -2.9814 -2.9814 -2.9569 -2.9569 -2.8897 -2.8897 -1.0191 -1.0191 -0.9957 -0.9957 -0.1424 -0.1424 -0.1343 -0.1343 -0.1245 -0.1245 -0.1101 -0.1101 -0.0928 -0.0928 -0.0561 -0.0561 0.2459 0.2459 0.3719 0.3719 0.4030 0.4030 0.4435 0.4435 0.4733 0.4733 0.5667 0.5667 0.5854 0.5854 0.6884 0.6884 0.7022 0.7022 0.7312 0.7312 1.0779 1.0779 1.1639 1.1639 1.1884 1.1884 1.2238 1.2238 1.3945 1.3945 1.4860 1.4860 1.8494 1.8494 1.8759 1.8759 1.9717 1.9717 2.1357 2.1357 2.1836 2.1836 2.2536 2.2536 2.6424 2.6424 2.7165 2.7165 2.7558 2.7558 2.7682 2.7682 3.1808 3.1808 3.2382 3.2382 3.2401 3.2401 3.2491 3.2491 3.2781 3.2781 3.2979 3.2979 8.2336 8.2336 8.3929 8.3929 8.4171 8.4171 8.7877 8.7877 8.8349 8.8349 8.8555 8.8555 8.8728 8.8728 8.9364 8.9364 9.0582 9.0582 9.1974 9.1975 9.2338 9.2338 9.3904 9.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9492 0.9492 0.9420 0.9420 0.8931 0.8931 0.4988 0.4988 0.1884 0.1884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.2780 ev ! total energy = -785.68243917 Ry Harris-Foulkes estimate = -785.68243917 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -241.47277160 Ry hartree contribution = 191.05164654 Ry xc contribution = -229.89063714 Ry ewald contribution = -505.36642351 Ry smearing contrib. (-TS) = -0.00425347 Ry convergence has been achieved in 17 iterations Writing output data file Cs3NiCl5.save init_run : 16.99s CPU 17.55s WALL ( 1 calls) electrons : 965.24s CPU 983.63s WALL ( 1 calls) Called by init_run: wfcinit : 15.50s CPU 15.88s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 823.92s CPU 837.91s WALL ( 18 calls) sum_band : 127.22s CPU 129.05s WALL ( 18 calls) v_of_rho : 0.43s CPU 0.47s WALL ( 18 calls) v_h : 0.03s CPU 0.04s WALL ( 18 calls) v_xc : 0.40s CPU 0.43s WALL ( 18 calls) newd : 13.66s CPU 15.51s WALL ( 18 calls) mix_rho : 0.31s CPU 0.33s WALL ( 18 calls) Called by c_bands: init_us_2 : 4.06s CPU 4.07s WALL ( 666 calls) cegterg : 749.05s CPU 762.80s WALL ( 324 calls) Called by sum_band: sum_band:bec : 5.20s CPU 5.20s WALL ( 324 calls) addusdens : 2.64s CPU 3.87s WALL ( 18 calls) Called by *egterg: h_psi : 560.45s CPU 564.13s WALL ( 1522 calls) s_psi : 51.75s CPU 51.80s WALL ( 1522 calls) g_psi : 0.98s CPU 0.97s WALL ( 1180 calls) cdiaghg : 62.81s CPU 63.09s WALL ( 1486 calls) cegterg:over : 30.84s CPU 30.75s WALL ( 1180 calls) cegterg:upda : 28.70s CPU 28.62s WALL ( 1180 calls) cegterg:last : 11.01s CPU 10.97s WALL ( 324 calls) cdiaghg:chol : 3.12s CPU 3.15s WALL ( 1486 calls) cdiaghg:inve : 2.43s CPU 2.48s WALL ( 1486 calls) cdiaghg:para : 4.76s CPU 4.99s WALL ( 2972 calls) Called by h_psi: h_psi:vloc : 440.34s CPU 443.20s WALL ( 1522 calls) h_psi:vnl : 117.97s CPU 118.71s WALL ( 1522 calls) add_vuspsi : 62.44s CPU 63.16s WALL ( 1522 calls) General routines calbec : 77.34s CPU 77.34s WALL ( 1846 calls) fft : 1.26s CPU 1.38s WALL ( 344 calls) fftw : 507.89s CPU 511.57s WALL ( 662472 calls) Parallel routines fft_scatter : 227.40s CPU 228.42s WALL ( 662816 calls) PWSCF : 16m48.04s CPU 17m13.93s WALL This run was terminated on: 9:46:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=