Program PWSCF v.5.1.1 starts on 17Jul2015 at 20: 9:59 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 18 5 2854 2389 376 Max 21 19 6 2892 2422 400 Sum 997 881 261 137915 115147 18367 bravais-lattice index = 14 lattice parameter (alat) = 7.6945 a.u. unit-cell volume = 2645.6041 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.694500 celldm(2)= 1.000000 celldm(3)= 5.828584 celldm(4)= 0.059420 celldm(5)= 0.059420 celldm(6)= -0.010541 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.010541 0.999944 0.000000 ) a(3) = ( 0.346332 0.350002 5.807749 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.010542 -0.060268 ) b(2) = ( 0.000000 1.000056 -0.060268 ) b(3) = ( 0.000000 0.000000 0.172184 ) PseudoPot. # 1 for S read from file: /home/autes/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 Pb read from file: /home/autes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0573946), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666759 -0.0100447), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666759 0.0473499), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666759 -0.0674393), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333519 -0.0200893), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333519 0.0373052), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333519 -0.0774839), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000278 0.0301340), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000278 0.0875286), wk = 0.0185185 k( 11) = ( 0.1666667 0.0017569 -0.0100447), wk = 0.0185185 k( 12) = ( 0.1666667 0.0017569 0.0473499), wk = 0.0185185 k( 13) = ( 0.1666667 0.0017569 -0.0674393), wk = 0.0185185 k( 14) = ( 0.1666667 0.1684329 -0.0200893), wk = 0.0185185 k( 15) = ( 0.1666667 0.1684329 0.0373052), wk = 0.0185185 k( 16) = ( 0.1666667 0.1684329 -0.0774839), wk = 0.0185185 k( 17) = ( 0.1666667 0.3351088 -0.0301340), wk = 0.0185185 k( 18) = ( 0.1666667 0.3351088 0.0272606), wk = 0.0185185 k( 19) = ( 0.1666667 0.3351088 -0.0875286), wk = 0.0185185 k( 20) = ( 0.1666667 -0.4982708 0.0200893), wk = 0.0185185 k( 21) = ( 0.1666667 -0.4982708 0.0774839), wk = 0.0185185 k( 22) = ( 0.1666667 -0.4982708 -0.0373052), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3315949 0.0100447), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3315949 0.0674393), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3315949 -0.0473499), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1649190 0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1649190 0.0573946), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1649190 -0.0573946), wk = 0.0185185 k( 29) = ( 0.3333333 0.0035139 -0.0200893), wk = 0.0185185 k( 30) = ( 0.3333333 0.0035139 0.0373052), wk = 0.0185185 k( 31) = ( 0.3333333 0.0035139 -0.0774839), wk = 0.0185185 k( 32) = ( 0.3333333 0.1701898 -0.0301340), wk = 0.0185185 k( 33) = ( 0.3333333 0.1701898 0.0272606), wk = 0.0185185 k( 34) = ( 0.3333333 0.1701898 -0.0875286), wk = 0.0185185 k( 35) = ( 0.3333333 0.3368658 -0.0401787), wk = 0.0185185 k( 36) = ( 0.3333333 0.3368658 0.0172159), wk = 0.0185185 k( 37) = ( 0.3333333 0.3368658 -0.0975733), wk = 0.0185185 k( 38) = ( 0.3333333 -0.4965139 0.0100447), wk = 0.0185185 k( 39) = ( 0.3333333 -0.4965139 0.0674393), wk = 0.0185185 k( 40) = ( 0.3333333 -0.4965139 -0.0473499), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3298380 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3298380 0.0573946), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3298380 -0.0573946), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1631620 -0.0100447), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1631620 0.0473499), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1631620 -0.0674393), wk = 0.0185185 k( 47) = ( -0.5000000 -0.0052708 0.0301340), wk = 0.0092593 k( 48) = ( -0.5000000 -0.0052708 0.0875286), wk = 0.0185185 k( 49) = ( -0.5000000 0.1614051 0.0200893), wk = 0.0185185 k( 50) = ( -0.5000000 0.1614051 0.0774839), wk = 0.0185185 k( 51) = ( -0.5000000 0.1614051 -0.0373052), wk = 0.0185185 k( 52) = ( -0.5000000 0.3280810 0.0100447), wk = 0.0185185 k( 53) = ( -0.5000000 0.3280810 0.0674393), wk = 0.0185185 k( 54) = ( -0.5000000 0.3280810 -0.0473499), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5052986 0.0602680), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5052986 0.1176626), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 137915 G-vectors FFT dimensions: ( 36, 36, 216) Smooth grid: 115147 G-vectors FFT dimensions: ( 36, 36, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 652, 48) NL pseudopotentials 0.68 Mb ( 326, 136) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2877) G-vector shells 0.02 Mb ( 2723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 652, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000564 starting charge 39.99787, renormalised to 40.00000 negative rho (up, down): 5.637E-04 0.000E+00 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 58.9 secs per-process dynamical memory: 60.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 3.072E-04 0.000E+00 total cpu time spent up to now is 87.6 secs total energy = -311.91953345 Ry Harris-Foulkes estimate = -312.11245023 Ry estimated scf accuracy < 0.45510493 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.4 negative rho (up, down): 2.261E-04 0.000E+00 total cpu time spent up to now is 112.4 secs total energy = -311.99817172 Ry Harris-Foulkes estimate = -312.00359329 Ry estimated scf accuracy < 0.02400759 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.00E-05, avg # of iterations = 6.1 negative rho (up, down): 1.960E-04 0.000E+00 total cpu time spent up to now is 144.4 secs total energy = -311.99991502 Ry Harris-Foulkes estimate = -312.00086609 Ry estimated scf accuracy < 0.00690962 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 2.0 negative rho (up, down): 1.901E-04 0.000E+00 total cpu time spent up to now is 165.9 secs total energy = -312.00020755 Ry Harris-Foulkes estimate = -312.00029055 Ry estimated scf accuracy < 0.00133583 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 5.8 negative rho (up, down): 1.765E-04 0.000E+00 total cpu time spent up to now is 194.4 secs total energy = -312.00029268 Ry Harris-Foulkes estimate = -312.00029859 Ry estimated scf accuracy < 0.00007236 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 2.1 negative rho (up, down): 1.711E-04 0.000E+00 total cpu time spent up to now is 219.0 secs total energy = -312.00030300 Ry Harris-Foulkes estimate = -312.00030617 Ry estimated scf accuracy < 0.00001478 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 2.0 negative rho (up, down): 1.690E-04 0.000E+00 total cpu time spent up to now is 243.4 secs total energy = -312.00030484 Ry Harris-Foulkes estimate = -312.00030542 Ry estimated scf accuracy < 0.00000317 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-09, avg # of iterations = 2.0 negative rho (up, down): 1.690E-04 0.000E+00 total cpu time spent up to now is 265.4 secs total energy = -312.00030512 Ry Harris-Foulkes estimate = -312.00030525 Ry estimated scf accuracy < 0.00000068 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.7 negative rho (up, down): 1.697E-04 0.000E+00 total cpu time spent up to now is 290.2 secs total energy = -312.00030520 Ry Harris-Foulkes estimate = -312.00030529 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-10, avg # of iterations = 2.0 negative rho (up, down): 1.705E-04 0.000E+00 total cpu time spent up to now is 313.5 secs total energy = -312.00030520 Ry Harris-Foulkes estimate = -312.00030524 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.6 negative rho (up, down): 1.734E-04 0.000E+00 total cpu time spent up to now is 340.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14431 PWs) bands (ev): -18.4891 -18.4891 -18.4766 -18.4766 -18.4684 -18.4684 -18.4639 -18.4639 -16.0183 -16.0183 -15.9375 -15.9375 -15.9257 -15.9257 -15.9246 -15.9246 -15.8968 -15.8968 -15.8701 -15.8701 -13.9583 -13.9583 -12.4165 -12.4165 -7.8705 -7.8705 -6.2290 -6.2290 -4.3685 -4.3685 -3.6794 -3.6794 -3.3859 -3.3859 -2.6530 -2.6530 -2.3042 -2.3042 -0.9097 -0.9097 0.1844 0.1844 2.3000 2.3000 3.0894 3.0894 3.1232 3.1232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0574 ( 14426 PWs) bands (ev): -18.4891 -18.4891 -18.4766 -18.4766 -18.4684 -18.4684 -18.4639 -18.4639 -16.0183 -16.0183 -15.9375 -15.9375 -15.9257 -15.9257 -15.9246 -15.9246 -15.8968 -15.8968 -15.8701 -15.8701 -13.9583 -13.9583 -12.4165 -12.4165 -7.8705 -7.8705 -6.2290 -6.2290 -4.3685 -4.3685 -3.6794 -3.6794 -3.3859 -3.3859 -2.6530 -2.6530 -2.3042 -2.3042 -0.9097 -0.9097 0.1844 0.1844 2.3043 2.3044 2.9520 2.9564 3.3418 3.3666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0100 ( 14416 PWs) bands (ev): -18.4874 -18.4866 -18.4771 -18.4745 -18.4686 -18.4650 -18.4628 -18.4628 -16.0086 -16.0052 -15.9376 -15.9352 -15.9226 -15.9213 -15.9184 -15.9171 -15.9003 -15.9000 -15.8783 -15.8777 -13.7856 -13.7835 -12.3620 -12.3579 -8.2693 -8.2683 -6.7837 -6.7829 -4.3105 -4.3001 -3.4243 -3.4020 -3.1585 -3.1154 -2.3545 -2.3331 -1.8865 -1.8214 -1.1234 -1.1197 0.4060 0.4194 2.3239 2.3360 2.7270 2.8213 3.2835 3.2972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.0473 ( 14409 PWs) bands (ev): -18.4874 -18.4866 -18.4771 -18.4745 -18.4686 -18.4650 -18.4628 -18.4628 -16.0086 -16.0052 -15.9376 -15.9352 -15.9226 -15.9213 -15.9184 -15.9171 -15.9003 -15.9000 -15.8783 -15.8777 -13.7856 -13.7835 -12.3620 -12.3579 -8.2693 -8.2683 -6.7837 -6.7829 -4.3105 -4.3001 -3.4243 -3.4020 -3.1585 -3.1154 -2.3545 -2.3331 -1.8865 -1.8214 -1.1234 -1.1197 0.4060 0.4194 2.3244 2.3366 2.7293 2.8244 3.2533 3.2617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0674 ( 14418 PWs) bands (ev): -18.4874 -18.4866 -18.4771 -18.4745 -18.4686 -18.4650 -18.4628 -18.4628 -16.0086 -16.0052 -15.9376 -15.9352 -15.9226 -15.9213 -15.9184 -15.9171 -15.9003 -15.9000 -15.8783 -15.8777 -13.7856 -13.7835 -12.3620 -12.3579 -8.2693 -8.2683 -6.7837 -6.7829 -4.3105 -4.3001 -3.4243 -3.4020 -3.1585 -3.1154 -2.3545 -2.3331 -1.8865 -1.8214 -1.1234 -1.1197 0.4060 0.4194 2.3247 2.3370 2.7307 2.8262 3.2377 3.2431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.0201 ( 14418 PWs) bands (ev): -18.4827 -18.4826 -18.4779 -18.4758 -18.4638 -18.4619 -18.4602 -18.4596 -15.9871 -15.9783 -15.9462 -15.9439 -15.9175 -15.9102 -15.9085 -15.9057 -15.9009 -15.8970 -15.8909 -15.8881 -13.3059 -13.3024 -12.3424 -12.3380 -8.8668 -8.8651 -7.8982 -7.8937 -3.8247 -3.8155 -2.8058 -2.7370 -2.6125 -2.5179 -1.9849 -1.9409 -1.7253 -1.6976 -0.9971 -0.9558 0.5864 0.6218 1.5994 1.6212 2.0666 2.1208 2.6368 2.6999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.0373 ( 14409 PWs) bands (ev): -18.4827 -18.4826 -18.4779 -18.4758 -18.4638 -18.4619 -18.4602 -18.4596 -15.9871 -15.9783 -15.9462 -15.9439 -15.9175 -15.9102 -15.9085 -15.9057 -15.9009 -15.8970 -15.8909 -15.8881 -13.3059 -13.3024 -12.3424 -12.3380 -8.8668 -8.8651 -7.8982 -7.8937 -3.8247 -3.8155 -2.8058 -2.7370 -2.6125 -2.5179 -1.9849 -1.9409 -1.7253 -1.6976 -0.9971 -0.9558 0.5864 0.6218 1.5994 1.6212 2.0666 2.1208 2.6368 2.6999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.0775 ( 14412 PWs) bands (ev): -18.4827 -18.4826 -18.4779 -18.4758 -18.4638 -18.4619 -18.4602 -18.4596 -15.9871 -15.9783 -15.9462 -15.9439 -15.9175 -15.9102 -15.9085 -15.9057 -15.9009 -15.8970 -15.8909 -15.8881 -13.3059 -13.3024 -12.3424 -12.3380 -8.8668 -8.8651 -7.8982 -7.8937 -3.8247 -3.8155 -2.8058 -2.7370 -2.6125 -2.5179 -1.9849 -1.9409 -1.7253 -1.6976 -0.9971 -0.9558 0.5864 0.6218 1.5994 1.6212 2.0666 2.1208 2.6368 2.6999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0301 ( 14398 PWs) bands (ev): -18.4794 -18.4794 -18.4790 -18.4790 -18.4599 -18.4599 -18.4592 -18.4592 -15.9663 -15.9663 -15.9579 -15.9579 -15.9094 -15.9094 -15.9062 -15.9062 -15.8952 -15.8952 -15.8899 -15.8899 -12.6972 -12.6972 -12.6924 -12.6924 -8.7704 -8.7704 -8.7641 -8.7641 -3.0274 -3.0274 -3.0171 -3.0171 -2.0453 -2.0453 -2.0214 -2.0214 -1.3081 -1.3081 -1.2502 -1.2502 0.8107 0.8107 0.8994 0.8994 2.1874 2.1874 2.2497 2.2497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0875 ( 14412 PWs) bands (ev): -18.4794 -18.4794 -18.4790 -18.4790 -18.4599 -18.4599 -18.4592 -18.4592 -15.9663 -15.9663 -15.9579 -15.9579 -15.9094 -15.9094 -15.9062 -15.9062 -15.8952 -15.8952 -15.8899 -15.8899 -12.6972 -12.6972 -12.6924 -12.6924 -8.7704 -8.7704 -8.7641 -8.7641 -3.0274 -3.0274 -3.0171 -3.0171 -2.0453 -2.0453 -2.0214 -2.0214 -1.3081 -1.3081 -1.2502 -1.2502 0.8107 0.8107 0.8994 0.8994 2.1874 2.1874 2.2497 2.2497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0018-0.0100 ( 14416 PWs) bands (ev): -18.4874 -18.4866 -18.4771 -18.4745 -18.4686 -18.4650 -18.4629 -18.4628 -16.0086 -16.0052 -15.9376 -15.9352 -15.9226 -15.9213 -15.9184 -15.9171 -15.9003 -15.9000 -15.8783 -15.8777 -13.7856 -13.7835 -12.3620 -12.3579 -8.2693 -8.2683 -6.7837 -6.7829 -4.3105 -4.3001 -3.4243 -3.4020 -3.1585 -3.1154 -2.3545 -2.3331 -1.8865 -1.8214 -1.1234 -1.1197 0.4060 0.4194 2.3239 2.3360 2.7270 2.8213 3.2835 3.2972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0018 0.0473 ( 14409 PWs) bands (ev): -18.4874 -18.4866 -18.4771 -18.4745 -18.4686 -18.4650 -18.4629 -18.4628 -16.0086 -16.0052 -15.9376 -15.9352 -15.9226 -15.9213 -15.9184 -15.9171 -15.9003 -15.9000 -15.8783 -15.8777 -13.7856 -13.7835 -12.3620 -12.3579 -8.2693 -8.2683 -6.7837 -6.7829 -4.3105 -4.3001 -3.4243 -3.4020 -3.1585 -3.1154 -2.3545 -2.3331 -1.8865 -1.8214 -1.1234 -1.1197 0.4060 0.4194 2.3244 2.3366 2.7293 2.8244 3.2533 3.2617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0018-0.0674 ( 14418 PWs) bands (ev): -18.4874 -18.4866 -18.4771 -18.4745 -18.4686 -18.4650 -18.4629 -18.4628 -16.0086 -16.0052 -15.9376 -15.9352 -15.9226 -15.9213 -15.9184 -15.9171 -15.9003 -15.9000 -15.8783 -15.8777 -13.7856 -13.7835 -12.3620 -12.3579 -8.2693 -8.2683 -6.7837 -6.7829 -4.3105 -4.3001 -3.4243 -3.4020 -3.1585 -3.1154 -2.3545 -2.3331 -1.8865 -1.8214 -1.1234 -1.1197 0.4060 0.4194 2.3247 2.3370 2.7307 2.8262 3.2377 3.2431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1684-0.0201 ( 14393 PWs) bands (ev): -18.4877 -18.4840 -18.4758 -18.4721 -18.4711 -18.4633 -18.4623 -18.4622 -16.0005 -16.0003 -15.9336 -15.9324 -15.9265 -15.9193 -15.9169 -15.9140 -15.9049 -15.9017 -15.8849 -15.8836 -13.6052 -13.6030 -12.3015 -12.2948 -8.4531 -8.4516 -7.0870 -7.0867 -4.2793 -4.2312 -3.9634 -3.9545 -2.9511 -2.8817 -2.2505 -2.2459 -1.2888 -1.2814 -1.1790 -1.1757 0.6279 0.6504 2.0639 2.0760 2.4740 2.5078 2.9506 3.0100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1684 0.0373 ( 14394 PWs) bands (ev): -18.4877 -18.4840 -18.4758 -18.4721 -18.4711 -18.4633 -18.4623 -18.4622 -16.0005 -16.0003 -15.9336 -15.9324 -15.9265 -15.9193 -15.9169 -15.9140 -15.9049 -15.9017 -15.8849 -15.8836 -13.6052 -13.6030 -12.3015 -12.2948 -8.4531 -8.4516 -7.0870 -7.0867 -4.2793 -4.2312 -3.9634 -3.9545 -2.9511 -2.8817 -2.2505 -2.2459 -1.2888 -1.2814 -1.1790 -1.1757 0.6279 0.6504 2.0638 2.0760 2.4742 2.5080 2.9525 3.0121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1684-0.0775 ( 14401 PWs) bands (ev): -18.4877 -18.4840 -18.4758 -18.4721 -18.4711 -18.4633 -18.4623 -18.4622 -16.0005 -16.0003 -15.9336 -15.9324 -15.9265 -15.9193 -15.9169 -15.9140 -15.9049 -15.9017 -15.8849 -15.8836 -13.6052 -13.6030 -12.3015 -12.2948 -8.4531 -8.4516 -7.0870 -7.0867 -4.2793 -4.2312 -3.9634 -3.9545 -2.9511 -2.8817 -2.2505 -2.2459 -1.2888 -1.2814 -1.1790 -1.1757 0.6279 0.6504 2.0638 2.0759 2.4744 2.5084 2.9568 3.0169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3351-0.0301 ( 14398 PWs) bands (ev): -18.4863 -18.4806 -18.4763 -18.4746 -18.4670 -18.4627 -18.4608 -18.4605 -15.9921 -15.9887 -15.9562 -15.9400 -15.9286 -15.9239 -15.9116 -15.9073 -15.8954 -15.8950 -15.8899 -15.8864 -13.1249 -13.1231 -12.2614 -12.2566 -8.7502 -8.7489 -7.8551 -7.8514 -4.1999 -4.1327 -3.6233 -3.6153 -2.9666 -2.8400 -2.0939 -2.0737 -1.7394 -1.6952 -1.2743 -1.2683 0.8445 0.9038 1.6451 1.6931 2.3221 2.3552 2.7734 2.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3351 0.0273 ( 14402 PWs) bands (ev): -18.4863 -18.4806 -18.4763 -18.4746 -18.4670 -18.4627 -18.4608 -18.4605 -15.9921 -15.9887 -15.9562 -15.9400 -15.9286 -15.9239 -15.9116 -15.9073 -15.8954 -15.8950 -15.8899 -15.8864 -13.1249 -13.1231 -12.2614 -12.2566 -8.7502 -8.7489 -7.8551 -7.8514 -4.1999 -4.1327 -3.6233 -3.6153 -2.9666 -2.8400 -2.0939 -2.0737 -1.7394 -1.6952 -1.2743 -1.2683 0.8445 0.9038 1.6451 1.6931 2.3221 2.3552 2.7734 2.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3351-0.0875 ( 14405 PWs) bands (ev): -18.4863 -18.4806 -18.4763 -18.4746 -18.4670 -18.4627 -18.4608 -18.4605 -15.9921 -15.9887 -15.9562 -15.9400 -15.9286 -15.9239 -15.9116 -15.9073 -15.8954 -15.8950 -15.8899 -15.8864 -13.1249 -13.1231 -12.2614 -12.2566 -8.7502 -8.7489 -7.8551 -7.8514 -4.1999 -4.1327 -3.6233 -3.6153 -2.9666 -2.8400 -2.0939 -2.0737 -1.7394 -1.6952 -1.2743 -1.2683 0.8445 0.9038 1.6451 1.6931 2.3221 2.3552 2.7735 2.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4983 0.0201 ( 14399 PWs) bands (ev): -18.4846 -18.4814 -18.4773 -18.4749 -18.4645 -18.4637 -18.4600 -18.4595 -15.9910 -15.9889 -15.9631 -15.9512 -15.9319 -15.9246 -15.9098 -15.9078 -15.8900 -15.8882 -15.8858 -15.8829 -12.5687 -12.5679 -12.5478 -12.5462 -8.5817 -8.5779 -8.5702 -8.5669 -3.5568 -3.4982 -3.4460 -3.4256 -2.8016 -2.7892 -2.6898 -2.6869 -1.8465 -1.8125 -1.7537 -1.7157 0.8883 0.9525 1.5356 1.5494 2.5265 2.5918 2.6997 2.7445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4983 0.0775 ( 14406 PWs) bands (ev): -18.4846 -18.4814 -18.4773 -18.4749 -18.4645 -18.4637 -18.4600 -18.4595 -15.9910 -15.9889 -15.9631 -15.9512 -15.9319 -15.9246 -15.9098 -15.9078 -15.8900 -15.8882 -15.8858 -15.8829 -12.5687 -12.5679 -12.5478 -12.5462 -8.5817 -8.5779 -8.5702 -8.5669 -3.5568 -3.4982 -3.4460 -3.4256 -2.8016 -2.7892 -2.6898 -2.6869 -1.8465 -1.8125 -1.7537 -1.7157 0.8883 0.9525 1.5356 1.5494 2.5265 2.5918 2.6997 2.7445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4983-0.0373 ( 14400 PWs) bands (ev): -18.4846 -18.4814 -18.4773 -18.4749 -18.4644 -18.4637 -18.4600 -18.4595 -15.9910 -15.9889 -15.9631 -15.9512 -15.9319 -15.9246 -15.9098 -15.9078 -15.8900 -15.8882 -15.8858 -15.8829 -12.5687 -12.5679 -12.5478 -12.5462 -8.5817 -8.5779 -8.5702 -8.5669 -3.5568 -3.4982 -3.4460 -3.4256 -2.8016 -2.7892 -2.6898 -2.6869 -1.8465 -1.8125 -1.7537 -1.7157 0.8883 0.9525 1.5356 1.5494 2.5265 2.5918 2.6997 2.7445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3316 0.0100 ( 14415 PWs) bands (ev): -18.4843 -18.4838 -18.4752 -18.4738 -18.4666 -18.4655 -18.4609 -18.4608 -15.9955 -15.9875 -15.9517 -15.9504 -15.9286 -15.9246 -15.9088 -15.9087 -15.8973 -15.8950 -15.8881 -15.8872 -13.1397 -13.1367 -12.2505 -12.2482 -8.7112 -8.7111 -7.8092 -7.8045 -4.1910 -4.1744 -3.6336 -3.6184 -2.9424 -2.8791 -2.0891 -2.0660 -1.8343 -1.7969 -1.3452 -1.3339 0.8310 0.8372 1.6439 1.6866 2.3197 2.3362 2.7712 2.8091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3316 0.0674 ( 14398 PWs) bands (ev): -18.4843 -18.4838 -18.4752 -18.4738 -18.4666 -18.4655 -18.4609 -18.4608 -15.9955 -15.9875 -15.9517 -15.9504 -15.9286 -15.9246 -15.9088 -15.9087 -15.8973 -15.8950 -15.8881 -15.8872 -13.1397 -13.1367 -12.2505 -12.2482 -8.7112 -8.7111 -7.8092 -7.8045 -4.1910 -4.1744 -3.6336 -3.6184 -2.9424 -2.8791 -2.0891 -2.0660 -1.8343 -1.7969 -1.3452 -1.3339 0.8310 0.8372 1.6439 1.6866 2.3197 2.3362 2.7712 2.8092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3316-0.0473 ( 14401 PWs) bands (ev): -18.4843 -18.4838 -18.4752 -18.4738 -18.4666 -18.4655 -18.4609 -18.4608 -15.9955 -15.9875 -15.9517 -15.9504 -15.9286 -15.9246 -15.9088 -15.9087 -15.8973 -15.8950 -15.8881 -15.8872 -13.1397 -13.1367 -12.2505 -12.2482 -8.7112 -8.7111 -7.8092 -7.8045 -4.1910 -4.1744 -3.6336 -3.6184 -2.9424 -2.8791 -2.0891 -2.0660 -1.8343 -1.7969 -1.3452 -1.3339 0.8310 0.8372 1.6439 1.6866 2.3197 2.3362 2.7712 2.8091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1649 0.0000 ( 14430 PWs) bands (ev): -18.4859 -18.4859 -18.4745 -18.4744 -18.4673 -18.4673 -18.4625 -18.4624 -16.0016 -16.0016 -15.9350 -15.9349 -15.9233 -15.9232 -15.9147 -15.9147 -15.9047 -15.9047 -15.8845 -15.8845 -13.6105 -13.6105 -12.2957 -12.2957 -8.4019 -8.4019 -7.0350 -7.0350 -4.2864 -4.2863 -3.9823 -3.9823 -2.9671 -2.9669 -2.2463 -2.2462 -1.3156 -1.3156 -1.2237 -1.2237 0.6264 0.6265 2.0475 2.0475 2.4610 2.4612 2.9546 2.9547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1649 0.0574 ( 14437 PWs) bands (ev): -18.4859 -18.4859 -18.4745 -18.4744 -18.4673 -18.4673 -18.4625 -18.4624 -16.0016 -16.0016 -15.9350 -15.9349 -15.9233 -15.9232 -15.9147 -15.9147 -15.9047 -15.9047 -15.8845 -15.8845 -13.6105 -13.6105 -12.2957 -12.2957 -8.4019 -8.4019 -7.0350 -7.0350 -4.2864 -4.2863 -3.9823 -3.9823 -2.9671 -2.9669 -2.2463 -2.2462 -1.3156 -1.3156 -1.2237 -1.2237 0.6264 0.6265 2.0475 2.0475 2.4614 2.4616 2.9597 2.9604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1649-0.0574 ( 14437 PWs) bands (ev): -18.4859 -18.4859 -18.4745 -18.4744 -18.4673 -18.4673 -18.4625 -18.4624 -16.0016 -16.0016 -15.9350 -15.9349 -15.9233 -15.9232 -15.9147 -15.9147 -15.9047 -15.9047 -15.8845 -15.8845 -13.6105 -13.6105 -12.2957 -12.2957 -8.4019 -8.4019 -7.0350 -7.0350 -4.2864 -4.2863 -3.9823 -3.9823 -2.9671 -2.9669 -2.2463 -2.2462 -1.3156 -1.3156 -1.2237 -1.2237 0.6264 0.6265 2.0475 2.0475 2.4614 2.4616 2.9597 2.9604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0035-0.0201 ( 14418 PWs) bands (ev): -18.4827 -18.4826 -18.4779 -18.4758 -18.4638 -18.4619 -18.4602 -18.4596 -15.9871 -15.9783 -15.9462 -15.9439 -15.9175 -15.9102 -15.9085 -15.9057 -15.9009 -15.8970 -15.8909 -15.8881 -13.3059 -13.3024 -12.3424 -12.3380 -8.8668 -8.8651 -7.8982 -7.8937 -3.8247 -3.8155 -2.8058 -2.7370 -2.6125 -2.5179 -1.9849 -1.9409 -1.7253 -1.6976 -0.9971 -0.9558 0.5864 0.6218 1.5994 1.6212 2.0666 2.1208 2.6368 2.6999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0035 0.0373 ( 14409 PWs) bands (ev): -18.4827 -18.4826 -18.4779 -18.4758 -18.4638 -18.4619 -18.4602 -18.4596 -15.9871 -15.9783 -15.9462 -15.9439 -15.9175 -15.9102 -15.9085 -15.9057 -15.9009 -15.8970 -15.8909 -15.8881 -13.3059 -13.3024 -12.3424 -12.3380 -8.8668 -8.8651 -7.8982 -7.8937 -3.8247 -3.8155 -2.8058 -2.7370 -2.6125 -2.5179 -1.9849 -1.9409 -1.7253 -1.6976 -0.9971 -0.9558 0.5864 0.6218 1.5994 1.6212 2.0666 2.1208 2.6368 2.6999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0035-0.0775 ( 14412 PWs) bands (ev): -18.4827 -18.4826 -18.4779 -18.4758 -18.4638 -18.4619 -18.4602 -18.4596 -15.9871 -15.9783 -15.9462 -15.9439 -15.9175 -15.9102 -15.9085 -15.9057 -15.9009 -15.8970 -15.8909 -15.8881 -13.3059 -13.3024 -12.3424 -12.3380 -8.8668 -8.8651 -7.8982 -7.8937 -3.8247 -3.8155 -2.8058 -2.7370 -2.6125 -2.5179 -1.9849 -1.9409 -1.7253 -1.6976 -0.9971 -0.9558 0.5864 0.6218 1.5994 1.6212 2.0666 2.1208 2.6368 2.6999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1702-0.0301 ( 14398 PWs) bands (ev): -18.4863 -18.4806 -18.4763 -18.4746 -18.4670 -18.4627 -18.4608 -18.4605 -15.9921 -15.9887 -15.9562 -15.9400 -15.9286 -15.9239 -15.9116 -15.9073 -15.8954 -15.8950 -15.8899 -15.8864 -13.1249 -13.1231 -12.2614 -12.2566 -8.7502 -8.7489 -7.8551 -7.8514 -4.1999 -4.1327 -3.6233 -3.6153 -2.9666 -2.8400 -2.0939 -2.0737 -1.7394 -1.6952 -1.2743 -1.2683 0.8445 0.9038 1.6451 1.6931 2.3221 2.3552 2.7734 2.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1702 0.0273 ( 14402 PWs) bands (ev): -18.4863 -18.4806 -18.4763 -18.4746 -18.4670 -18.4627 -18.4608 -18.4605 -15.9921 -15.9887 -15.9562 -15.9400 -15.9286 -15.9239 -15.9116 -15.9073 -15.8954 -15.8950 -15.8899 -15.8864 -13.1249 -13.1231 -12.2614 -12.2566 -8.7502 -8.7489 -7.8551 -7.8514 -4.1999 -4.1327 -3.6233 -3.6153 -2.9666 -2.8400 -2.0939 -2.0737 -1.7394 -1.6952 -1.2743 -1.2683 0.8445 0.9038 1.6451 1.6931 2.3221 2.3552 2.7734 2.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1702-0.0875 ( 14405 PWs) bands (ev): -18.4863 -18.4806 -18.4763 -18.4746 -18.4670 -18.4627 -18.4608 -18.4605 -15.9921 -15.9887 -15.9562 -15.9400 -15.9286 -15.9239 -15.9116 -15.9073 -15.8954 -15.8950 -15.8899 -15.8864 -13.1249 -13.1231 -12.2614 -12.2566 -8.7502 -8.7489 -7.8551 -7.8514 -4.1999 -4.1327 -3.6233 -3.6153 -2.9666 -2.8400 -2.0939 -2.0737 -1.7394 -1.6952 -1.2743 -1.2683 0.8445 0.9038 1.6451 1.6931 2.3221 2.3552 2.7735 2.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3369-0.0402 ( 14376 PWs) bands (ev): -18.4898 -18.4810 -18.4801 -18.4710 -18.4698 -18.4684 -18.4614 -18.4599 -16.0136 -16.0088 -15.9857 -15.9793 -15.9306 -15.9215 -15.9190 -15.9096 -15.8864 -15.8818 -15.8802 -15.8753 -12.6865 -12.6853 -12.1424 -12.1391 -8.4399 -8.4356 -7.8417 -7.8390 -5.0632 -4.9815 -3.9834 -3.7645 -3.5434 -3.4108 -3.0024 -2.9400 -2.2127 -2.1925 -2.1052 -2.0793 1.0662 1.1378 2.5426 2.6418 2.9302 2.9826 3.8342 3.8883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3369 0.0172 ( 14384 PWs) bands (ev): -18.4898 -18.4810 -18.4801 -18.4710 -18.4698 -18.4684 -18.4614 -18.4599 -16.0136 -16.0088 -15.9857 -15.9793 -15.9306 -15.9215 -15.9190 -15.9096 -15.8864 -15.8818 -15.8802 -15.8753 -12.6865 -12.6853 -12.1424 -12.1391 -8.4399 -8.4356 -7.8417 -7.8390 -5.0632 -4.9815 -3.9834 -3.7645 -3.5434 -3.4108 -3.0024 -2.9400 -2.2127 -2.1925 -2.1052 -2.0793 1.0662 1.1378 2.5426 2.6418 2.9302 2.9826 3.8339 3.8883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3369-0.0976 ( 14353 PWs) bands (ev): -18.4898 -18.4810 -18.4801 -18.4710 -18.4698 -18.4684 -18.4614 -18.4599 -16.0136 -16.0088 -15.9857 -15.9793 -15.9306 -15.9215 -15.9190 -15.9096 -15.8864 -15.8818 -15.8802 -15.8753 -12.6865 -12.6853 -12.1424 -12.1391 -8.4399 -8.4356 -7.8417 -7.8390 -5.0632 -4.9815 -3.9834 -3.7645 -3.5434 -3.4108 -3.0024 -2.9400 -2.2127 -2.1925 -2.1052 -2.0793 1.0662 1.1378 2.5426 2.6418 2.9302 2.9826 3.8340 3.8881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4965 0.0100 ( 14353 PWs) bands (ev): -18.4898 -18.4860 -18.4802 -18.4758 -18.4692 -18.4678 -18.4609 -18.4598 -16.0246 -16.0237 -16.0010 -16.0008 -15.9290 -15.9244 -15.9154 -15.9108 -15.8783 -15.8771 -15.8722 -15.8705 -12.2833 -12.2817 -12.2489 -12.2467 -8.0768 -8.0727 -8.0670 -8.0614 -4.8374 -4.8325 -4.7751 -4.7341 -3.4346 -3.4308 -3.3394 -3.3093 -2.5982 -2.5934 -2.4942 -2.4923 1.7356 1.7999 2.3215 2.3549 3.3282 3.4034 3.6700 3.7282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4965 0.0674 ( 14339 PWs) bands (ev): -18.4898 -18.4860 -18.4802 -18.4758 -18.4692 -18.4678 -18.4609 -18.4598 -16.0246 -16.0237 -16.0010 -16.0008 -15.9290 -15.9243 -15.9154 -15.9108 -15.8783 -15.8771 -15.8722 -15.8705 -12.2833 -12.2817 -12.2489 -12.2467 -8.0768 -8.0727 -8.0670 -8.0614 -4.8374 -4.8325 -4.7751 -4.7341 -3.4346 -3.4308 -3.3394 -3.3093 -2.5982 -2.5934 -2.4942 -2.4923 1.7356 1.7999 2.3215 2.3549 3.3282 3.4034 3.6700 3.7282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4965-0.0473 ( 14353 PWs) bands (ev): -18.4898 -18.4860 -18.4802 -18.4758 -18.4692 -18.4678 -18.4609 -18.4598 -16.0246 -16.0237 -16.0010 -16.0008 -15.9290 -15.9244 -15.9154 -15.9108 -15.8783 -15.8771 -15.8722 -15.8705 -12.2833 -12.2817 -12.2489 -12.2467 -8.0768 -8.0727 -8.0670 -8.0614 -4.8374 -4.8325 -4.7751 -4.7341 -3.4346 -3.4308 -3.3394 -3.3093 -2.5982 -2.5934 -2.4942 -2.4923 1.7356 1.7999 2.3215 2.3549 3.3282 3.4034 3.6700 3.7281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298 0.0000 ( 14354 PWs) bands (ev): -18.4868 -18.4867 -18.4743 -18.4743 -18.4697 -18.4697 -18.4609 -18.4608 -16.0108 -16.0108 -15.9868 -15.9868 -15.9275 -15.9274 -15.9128 -15.9128 -15.8848 -15.8847 -15.8771 -15.8770 -12.7138 -12.7138 -12.1189 -12.1189 -8.3887 -8.3887 -7.7816 -7.7816 -5.0623 -5.0623 -3.8558 -3.8556 -3.4759 -3.4758 -3.1003 -3.1002 -2.3088 -2.3080 -2.0236 -2.0230 1.0915 1.0916 2.5835 2.5843 2.9445 2.9448 3.9188 3.9189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298 0.0574 ( 14363 PWs) bands (ev): -18.4868 -18.4867 -18.4743 -18.4743 -18.4697 -18.4697 -18.4609 -18.4608 -16.0108 -16.0108 -15.9868 -15.9868 -15.9275 -15.9274 -15.9128 -15.9128 -15.8848 -15.8847 -15.8771 -15.8770 -12.7138 -12.7138 -12.1189 -12.1189 -8.3887 -8.3887 -7.7816 -7.7816 -5.0623 -5.0623 -3.8558 -3.8556 -3.4759 -3.4758 -3.1003 -3.1002 -2.3088 -2.3080 -2.0236 -2.0230 1.0915 1.0916 2.5835 2.5843 2.9445 2.9448 3.9186 3.9187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3298-0.0574 ( 14363 PWs) bands (ev): -18.4868 -18.4867 -18.4743 -18.4743 -18.4697 -18.4697 -18.4609 -18.4608 -16.0108 -16.0108 -15.9868 -15.9868 -15.9275 -15.9274 -15.9128 -15.9128 -15.8848 -15.8847 -15.8771 -15.8770 -12.7138 -12.7138 -12.1189 -12.1189 -8.3887 -8.3887 -7.7816 -7.7816 -5.0623 -5.0623 -3.8558 -3.8556 -3.4759 -3.4758 -3.1003 -3.1002 -2.3088 -2.3080 -2.0236 -2.0230 1.0915 1.0916 2.5835 2.5843 2.9445 2.9448 3.9186 3.9187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1632-0.0100 ( 14415 PWs) bands (ev): -18.4843 -18.4838 -18.4752 -18.4738 -18.4666 -18.4655 -18.4609 -18.4608 -15.9955 -15.9875 -15.9517 -15.9504 -15.9286 -15.9246 -15.9088 -15.9087 -15.8973 -15.8950 -15.8881 -15.8872 -13.1397 -13.1367 -12.2505 -12.2482 -8.7112 -8.7111 -7.8092 -7.8045 -4.1910 -4.1744 -3.6336 -3.6184 -2.9424 -2.8791 -2.0891 -2.0660 -1.8343 -1.7969 -1.3452 -1.3339 0.8310 0.8372 1.6439 1.6866 2.3197 2.3362 2.7712 2.8091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1632 0.0473 ( 14401 PWs) bands (ev): -18.4843 -18.4838 -18.4752 -18.4738 -18.4666 -18.4655 -18.4609 -18.4608 -15.9955 -15.9875 -15.9517 -15.9504 -15.9286 -15.9246 -15.9088 -15.9087 -15.8973 -15.8950 -15.8881 -15.8872 -13.1397 -13.1367 -12.2505 -12.2482 -8.7112 -8.7111 -7.8092 -7.8045 -4.1910 -4.1744 -3.6336 -3.6184 -2.9424 -2.8791 -2.0891 -2.0660 -1.8343 -1.7969 -1.3452 -1.3339 0.8310 0.8372 1.6439 1.6866 2.3197 2.3362 2.7712 2.8091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1632-0.0674 ( 14398 PWs) bands (ev): -18.4843 -18.4838 -18.4752 -18.4738 -18.4666 -18.4655 -18.4609 -18.4608 -15.9955 -15.9875 -15.9517 -15.9504 -15.9286 -15.9246 -15.9088 -15.9087 -15.8973 -15.8950 -15.8881 -15.8872 -13.1397 -13.1367 -12.2505 -12.2482 -8.7112 -8.7111 -7.8092 -7.8045 -4.1910 -4.1744 -3.6336 -3.6184 -2.9424 -2.8791 -2.0891 -2.0660 -1.8343 -1.7969 -1.3452 -1.3339 0.8310 0.8372 1.6439 1.6866 2.3197 2.3362 2.7712 2.8092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0053 0.0301 ( 14398 PWs) bands (ev): -18.4794 -18.4794 -18.4790 -18.4790 -18.4599 -18.4599 -18.4592 -18.4592 -15.9663 -15.9663 -15.9579 -15.9579 -15.9094 -15.9094 -15.9062 -15.9062 -15.8952 -15.8952 -15.8899 -15.8899 -12.6972 -12.6972 -12.6924 -12.6924 -8.7704 -8.7704 -8.7641 -8.7641 -3.0274 -3.0274 -3.0171 -3.0171 -2.0453 -2.0453 -2.0214 -2.0214 -1.3081 -1.3081 -1.2502 -1.2502 0.8107 0.8107 0.8994 0.8994 2.1874 2.1874 2.2497 2.2497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0053 0.0875 ( 14412 PWs) bands (ev): -18.4794 -18.4794 -18.4790 -18.4790 -18.4599 -18.4599 -18.4592 -18.4592 -15.9663 -15.9663 -15.9579 -15.9579 -15.9094 -15.9094 -15.9062 -15.9062 -15.8952 -15.8952 -15.8899 -15.8899 -12.6972 -12.6972 -12.6924 -12.6924 -8.7704 -8.7704 -8.7641 -8.7641 -3.0274 -3.0274 -3.0171 -3.0171 -2.0453 -2.0453 -2.0214 -2.0214 -1.3081 -1.3081 -1.2502 -1.2502 0.8107 0.8107 0.8994 0.8994 2.1874 2.1874 2.2497 2.2497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1614 0.0201 ( 14399 PWs) bands (ev): -18.4846 -18.4814 -18.4773 -18.4749 -18.4645 -18.4637 -18.4600 -18.4595 -15.9910 -15.9889 -15.9631 -15.9512 -15.9319 -15.9246 -15.9098 -15.9078 -15.8900 -15.8882 -15.8858 -15.8829 -12.5687 -12.5679 -12.5478 -12.5462 -8.5817 -8.5779 -8.5702 -8.5669 -3.5568 -3.4982 -3.4460 -3.4256 -2.8016 -2.7892 -2.6898 -2.6869 -1.8465 -1.8125 -1.7537 -1.7157 0.8883 0.9525 1.5356 1.5494 2.5265 2.5918 2.6997 2.7445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1614 0.0775 ( 14406 PWs) bands (ev): -18.4846 -18.4814 -18.4773 -18.4749 -18.4644 -18.4637 -18.4600 -18.4595 -15.9910 -15.9889 -15.9631 -15.9512 -15.9319 -15.9246 -15.9098 -15.9078 -15.8900 -15.8882 -15.8858 -15.8829 -12.5687 -12.5679 -12.5478 -12.5462 -8.5817 -8.5779 -8.5702 -8.5669 -3.5568 -3.4982 -3.4460 -3.4256 -2.8016 -2.7892 -2.6898 -2.6869 -1.8465 -1.8125 -1.7537 -1.7157 0.8883 0.9525 1.5356 1.5494 2.5265 2.5918 2.6997 2.7445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1614-0.0373 ( 14400 PWs) bands (ev): -18.4846 -18.4814 -18.4773 -18.4749 -18.4644 -18.4637 -18.4600 -18.4595 -15.9910 -15.9889 -15.9631 -15.9512 -15.9319 -15.9246 -15.9098 -15.9078 -15.8900 -15.8882 -15.8858 -15.8829 -12.5687 -12.5679 -12.5478 -12.5462 -8.5817 -8.5779 -8.5702 -8.5669 -3.5568 -3.4982 -3.4460 -3.4256 -2.8016 -2.7892 -2.6898 -2.6869 -1.8465 -1.8125 -1.7537 -1.7157 0.8883 0.9525 1.5356 1.5494 2.5265 2.5918 2.6997 2.7445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3281 0.0100 ( 14353 PWs) bands (ev): -18.4898 -18.4860 -18.4802 -18.4758 -18.4692 -18.4678 -18.4609 -18.4598 -16.0246 -16.0237 -16.0010 -16.0008 -15.9290 -15.9244 -15.9154 -15.9108 -15.8783 -15.8771 -15.8722 -15.8705 -12.2833 -12.2817 -12.2489 -12.2467 -8.0768 -8.0727 -8.0670 -8.0614 -4.8374 -4.8325 -4.7751 -4.7341 -3.4346 -3.4308 -3.3394 -3.3093 -2.5982 -2.5934 -2.4942 -2.4923 1.7356 1.7999 2.3215 2.3549 3.3282 3.4034 3.6700 3.7282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3281 0.0674 ( 14339 PWs) bands (ev): -18.4898 -18.4860 -18.4802 -18.4758 -18.4692 -18.4678 -18.4609 -18.4598 -16.0246 -16.0237 -16.0010 -16.0008 -15.9290 -15.9243 -15.9154 -15.9108 -15.8783 -15.8771 -15.8722 -15.8705 -12.2833 -12.2817 -12.2489 -12.2467 -8.0768 -8.0727 -8.0670 -8.0614 -4.8374 -4.8325 -4.7751 -4.7341 -3.4346 -3.4308 -3.3394 -3.3093 -2.5982 -2.5934 -2.4942 -2.4923 1.7356 1.7999 2.3215 2.3549 3.3282 3.4034 3.6700 3.7282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3281-0.0473 ( 14353 PWs) bands (ev): -18.4898 -18.4860 -18.4802 -18.4758 -18.4692 -18.4678 -18.4609 -18.4598 -16.0246 -16.0237 -16.0010 -16.0008 -15.9290 -15.9244 -15.9154 -15.9108 -15.8783 -15.8771 -15.8722 -15.8705 -12.2833 -12.2817 -12.2489 -12.2467 -8.0768 -8.0727 -8.0670 -8.0614 -4.8374 -4.8325 -4.7751 -4.7341 -3.4346 -3.4308 -3.3394 -3.3093 -2.5982 -2.5934 -2.4942 -2.4923 1.7356 1.7999 2.3215 2.3549 3.3282 3.4034 3.6700 3.7282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5053 0.0603 ( 14348 PWs) bands (ev): -18.4898 -18.4898 -18.4834 -18.4834 -18.4679 -18.4679 -18.4600 -18.4600 -16.0336 -16.0336 -16.0309 -16.0309 -15.9243 -15.9243 -15.9130 -15.9130 -15.8712 -15.8712 -15.8651 -15.8651 -12.1265 -12.1265 -12.0870 -12.0870 -7.7015 -7.7015 -7.6856 -7.6856 -5.4516 -5.4516 -5.3561 -5.3561 -4.0887 -4.0887 -4.0536 -4.0536 -2.5099 -2.5099 -2.4181 -2.4181 2.3977 2.3977 2.5414 2.5414 3.6929 3.6929 3.8732 3.8733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5053 0.1177 ( 14329 PWs) bands (ev): -18.4898 -18.4898 -18.4834 -18.4834 -18.4679 -18.4679 -18.4600 -18.4600 -16.0336 -16.0336 -16.0309 -16.0309 -15.9243 -15.9243 -15.9129 -15.9129 -15.8712 -15.8712 -15.8651 -15.8651 -12.1265 -12.1265 -12.0870 -12.0870 -7.7015 -7.7015 -7.6856 -7.6856 -5.4516 -5.4516 -5.3561 -5.3561 -4.0887 -4.0887 -4.0536 -4.0536 -2.5099 -2.5099 -2.4181 -2.4181 2.3977 2.3977 2.5414 2.5414 3.6929 3.6929 3.8733 3.8733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.2658 ev ! total energy = -312.00030513 Ry Harris-Foulkes estimate = -312.00030520 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1585.10821865 Ry hartree contribution = 804.19038521 Ry xc contribution = -74.75601024 Ry ewald contribution = 543.67353855 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PbS.save init_run : 10.67s CPU 28.04s WALL ( 1 calls) electrons : 277.50s CPU 281.95s WALL ( 1 calls) Called by init_run: wfcinit : 7.66s CPU 8.96s WALL ( 1 calls) potinit : 0.55s CPU 2.83s WALL ( 1 calls) Called by electrons: c_bands : 232.37s CPU 233.75s WALL ( 11 calls) sum_band : 38.72s CPU 39.76s WALL ( 11 calls) v_of_rho : 0.42s CPU 1.64s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.39s CPU 0.91s WALL ( 12 calls) newd : 5.50s CPU 6.04s WALL ( 12 calls) mix_rho : 0.73s CPU 1.87s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.91s CPU 1.17s WALL ( 1288 calls) cegterg : 214.53s CPU 215.67s WALL ( 616 calls) Called by sum_band: sum_band:bec : 2.07s CPU 2.33s WALL ( 616 calls) addusdens : 2.52s CPU 2.57s WALL ( 11 calls) Called by *egterg: h_psi : 149.94s CPU 151.85s WALL ( 2513 calls) s_psi : 12.32s CPU 12.37s WALL ( 2513 calls) g_psi : 0.39s CPU 0.38s WALL ( 1841 calls) cdiaghg : 24.08s CPU 24.13s WALL ( 2457 calls) cegterg:over : 13.49s CPU 12.90s WALL ( 1841 calls) cegterg:upda : 4.64s CPU 5.32s WALL ( 1841 calls) cegterg:last : 2.34s CPU 2.56s WALL ( 616 calls) Called by h_psi: h_psi:vloc : 124.67s CPU 125.68s WALL ( 2513 calls) h_psi:vnl : 24.87s CPU 25.63s WALL ( 2513 calls) add_vuspsi : 9.61s CPU 10.58s WALL ( 2513 calls) General routines calbec : 21.15s CPU 20.54s WALL ( 3129 calls) fft : 0.90s CPU 2.50s WALL ( 356 calls) ffts : 0.08s CPU 0.19s WALL ( 92 calls) fftw : 143.96s CPU 144.82s WALL ( 350324 calls) interpolate : 0.18s CPU 0.34s WALL ( 92 calls) Parallel routines fft_scatter : 87.88s CPU 88.78s WALL ( 350772 calls) PWSCF : 5m 4.22s CPU 6m27.10s WALL This run was terminated on: 20:16:24 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=