Program PWSCF v.5.4.0 starts on 24Mar2017 at 10:47:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 29 8 1939 841 136 Max 52 30 9 1942 876 141 Sum 3673 2121 627 139729 61823 10005 bravais-lattice index = 14 lattice parameter (alat) = 12.2600 a.u. unit-cell volume = 1418.5360 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.259980 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.335530 celldm(5)= -0.335530 celldm(6)= -0.328939 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.328939 0.944351 0.000000 ) a(3) = ( -0.335530 -0.472176 0.815150 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.348323 0.613384 ) b(2) = ( 0.000000 1.058928 0.613384 ) b(3) = ( 0.000000 0.000000 1.226768 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.1644697 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.4721755 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4075751 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2453536), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4907072), wk = 0.0160000 k( 4) = ( 0.0000000 0.2117857 0.1226768), wk = 0.0320000 k( 5) = ( 0.0000000 0.2117857 0.3680304), wk = 0.0320000 k( 6) = ( 0.0000000 0.2117857 0.6133839), wk = 0.0160000 k( 7) = ( 0.0000000 0.4235713 0.2453536), wk = 0.0320000 k( 8) = ( 0.0000000 0.4235713 0.4907072), wk = 0.0320000 k( 9) = ( 0.0000000 0.4235713 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0696647 0.1226768), wk = 0.0320000 k( 11) = ( 0.2000000 0.0696647 0.3680304), wk = 0.0320000 k( 12) = ( 0.2000000 0.0696647 0.6133839), wk = 0.0160000 k( 13) = ( 0.2000000 0.2814503 0.2453536), wk = 0.0320000 k( 14) = ( 0.2000000 0.2814503 0.4907072), wk = 0.0320000 k( 15) = ( 0.2000000 0.2814503 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4932360 0.3680304), wk = 0.0320000 k( 17) = ( 0.2000000 0.4932360 0.6133839), wk = 0.0160000 k( 18) = ( 0.2000000 0.4932360 -0.1226768), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3539067 -0.1226768), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3539067 0.3680304), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3539067 -0.6133839), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1421210 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1421210 0.2453536), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1421210 0.4907072), wk = 0.0320000 k( 25) = ( 0.4000000 0.1393293 0.2453536), wk = 0.0320000 k( 26) = ( 0.4000000 0.1393293 0.4907072), wk = 0.0320000 k( 27) = ( 0.4000000 0.1393293 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3511150 0.3680304), wk = 0.0320000 k( 29) = ( 0.4000000 0.3511150 0.6133839), wk = 0.0160000 k( 30) = ( 0.4000000 0.3511150 -0.1226768), wk = 0.0320000 k( 31) = ( 0.4000000 0.5629007 0.4907072), wk = 0.0320000 k( 32) = ( 0.4000000 0.5629007 0.9814143), wk = 0.0320000 k( 33) = ( 0.4000000 0.5629007 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2842420 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2842420 0.2453536), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2842420 0.4907072), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0724563 0.1226768), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0724563 0.3680304), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0724563 0.6133839), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 139729 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 61823 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 228, 86) NL pseudopotentials 0.38 Mb ( 114, 216) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1941) G-vector shells 0.01 Mb ( 950) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 228, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.57 Mb ( 216, 2, 86) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 71.99962, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 36.0 secs total energy = -330.11801544 Ry Harris-Foulkes estimate = -332.85803756 Ry estimated scf accuracy < 3.58024057 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 3.8 total cpu time spent up to now is 58.2 secs total energy = -329.59844967 Ry Harris-Foulkes estimate = -337.47122181 Ry estimated scf accuracy < 26.50404784 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 3.0 total cpu time spent up to now is 73.4 secs total energy = -331.61208794 Ry Harris-Foulkes estimate = -332.19812593 Ry estimated scf accuracy < 1.87370594 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 3.0 total cpu time spent up to now is 91.1 secs total energy = -331.97503598 Ry Harris-Foulkes estimate = -332.03838927 Ry estimated scf accuracy < 0.50367548 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 1.3 total cpu time spent up to now is 103.5 secs total energy = -331.96827780 Ry Harris-Foulkes estimate = -332.00544809 Ry estimated scf accuracy < 0.17749740 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.8 total cpu time spent up to now is 120.8 secs total energy = -331.93302299 Ry Harris-Foulkes estimate = -332.04880259 Ry estimated scf accuracy < 2.56311638 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.2 total cpu time spent up to now is 135.7 secs total energy = -331.99924712 Ry Harris-Foulkes estimate = -331.99949594 Ry estimated scf accuracy < 0.00498938 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-06, avg # of iterations = 6.7 total cpu time spent up to now is 161.0 secs total energy = -332.00252854 Ry Harris-Foulkes estimate = -332.00170613 Ry estimated scf accuracy < 0.01581119 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 173.5 secs total energy = -332.00210415 Ry Harris-Foulkes estimate = -332.00292498 Ry estimated scf accuracy < 0.05063766 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 186.1 secs total energy = -332.00087914 Ry Harris-Foulkes estimate = -332.00224108 Ry estimated scf accuracy < 0.03118197 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 199.9 secs total energy = -332.00111928 Ry Harris-Foulkes estimate = -332.00127062 Ry estimated scf accuracy < 0.00596197 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 215.8 secs total energy = -332.00117736 Ry Harris-Foulkes estimate = -332.00114483 Ry estimated scf accuracy < 0.00290411 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 229.4 secs total energy = -332.00119977 Ry Harris-Foulkes estimate = -332.00118116 Ry estimated scf accuracy < 0.00370192 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 241.6 secs total energy = -332.00115912 Ry Harris-Foulkes estimate = -332.00120137 Ry estimated scf accuracy < 0.00418946 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 254.1 secs total energy = -332.00093175 Ry Harris-Foulkes estimate = -332.00116227 Ry estimated scf accuracy < 0.00328329 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 266.4 secs total energy = -332.00100642 Ry Harris-Foulkes estimate = -332.00103780 Ry estimated scf accuracy < 0.00011553 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 280.0 secs total energy = -332.00101595 Ry Harris-Foulkes estimate = -332.00101814 Ry estimated scf accuracy < 0.00001649 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 1.9 total cpu time spent up to now is 296.1 secs total energy = -332.00101752 Ry Harris-Foulkes estimate = -332.00101796 Ry estimated scf accuracy < 0.00000228 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 320.2 secs total energy = -332.00101794 Ry Harris-Foulkes estimate = -332.00101887 Ry estimated scf accuracy < 0.00000381 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 1.0 total cpu time spent up to now is 333.5 secs total energy = -332.00101824 Ry Harris-Foulkes estimate = -332.00101843 Ry estimated scf accuracy < 0.00000184 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 1.0 total cpu time spent up to now is 346.8 secs total energy = -332.00101834 Ry Harris-Foulkes estimate = -332.00101837 Ry estimated scf accuracy < 0.00000023 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 368.5 secs total energy = -332.00101842 Ry Harris-Foulkes estimate = -332.00101845 Ry estimated scf accuracy < 0.00000019 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 1.0 total cpu time spent up to now is 382.3 secs total energy = -332.00101842 Ry Harris-Foulkes estimate = -332.00101843 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-11, avg # of iterations = 2.5 total cpu time spent up to now is 401.4 secs total energy = -332.00101842 Ry Harris-Foulkes estimate = -332.00101843 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 1.0 total cpu time spent up to now is 414.0 secs total energy = -332.00101842 Ry Harris-Foulkes estimate = -332.00101843 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 1.0 total cpu time spent up to now is 426.3 secs total energy = -332.00101843 Ry Harris-Foulkes estimate = -332.00101843 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 1.0 total cpu time spent up to now is 439.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7771 PWs) bands (ev): -20.9761 -20.9761 -20.3537 -20.3537 -18.7897 -18.7897 -18.7853 -18.7853 -18.7546 -18.7546 -18.0787 -18.0787 -17.9436 -17.9436 -17.9385 -17.9385 -12.3586 -12.3586 -12.2987 -12.2987 -9.1846 -9.1846 -7.5807 -7.5807 -7.2496 -7.2496 -7.0298 -7.0298 -7.0242 -7.0242 -5.0004 -5.0004 -4.9936 -4.9936 -4.7025 -4.7025 -4.2252 -4.2252 -3.6328 -3.6328 -3.5656 -3.5656 -3.5515 -3.5515 -2.9085 -2.9085 -2.6160 -2.6160 -2.2939 -2.2939 -2.1931 -2.1931 -2.1721 -2.1721 -1.9933 -1.9933 -1.9607 -1.9607 -1.3757 -1.3757 -1.3733 -1.3733 -1.0706 -1.0706 -1.0659 -1.0659 -0.9864 -0.9864 -0.5282 -0.5282 -0.5106 -0.5106 -0.4967 -0.4967 -0.4717 -0.4717 -0.2858 -0.2858 -0.2807 -0.2807 5.7257 5.7257 7.9602 7.9602 7.9764 7.9765 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 0.9363 0.9363 0.8018 0.8018 0.5932 0.5932 0.1874 0.1874 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 0.2454 ( 7750 PWs) bands (ev): -20.9299 -20.9299 -20.4353 -20.4353 -18.7911 -18.7889 -18.7639 -18.7622 -18.6850 -18.6848 -18.0637 -18.0606 -18.0093 -18.0090 -17.9521 -17.9497 -12.3492 -12.3492 -12.3015 -12.3015 -9.0893 -9.0892 -7.7633 -7.7631 -7.5205 -7.5170 -7.0632 -7.0594 -6.5255 -6.5253 -5.1200 -5.1199 -4.9870 -4.9837 -4.7374 -4.7322 -4.1560 -4.1556 -3.6563 -3.6542 -3.6007 -3.5973 -3.5137 -3.5115 -2.8478 -2.8460 -2.6332 -2.6316 -2.4302 -2.4269 -2.2953 -2.2915 -2.1177 -2.1162 -2.0068 -2.0057 -1.8556 -1.8533 -1.4929 -1.4880 -1.3096 -1.3076 -1.0716 -1.0690 -1.0569 -1.0541 -0.9713 -0.9603 -0.5403 -0.5381 -0.5286 -0.5255 -0.4789 -0.4755 -0.4551 -0.4528 -0.3179 -0.3153 -0.2775 -0.2729 6.0756 6.0757 8.0399 8.0449 8.0594 8.0607 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 0.9728 0.9682 0.9380 0.9236 0.2818 0.2349 0.0639 0.0547 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 0.4907 ( 7708 PWs) bands (ev): -20.8003 -20.8003 -20.6161 -20.6161 -18.7919 -18.7886 -18.7812 -18.7780 -18.4496 -18.4496 -18.1965 -18.1963 -18.0236 -18.0197 -17.9819 -17.9779 -12.3289 -12.3289 -12.3111 -12.3111 -8.8013 -8.8012 -8.3382 -8.3381 -7.3619 -7.3560 -7.1812 -7.1751 -5.9509 -5.9503 -5.4492 -5.4487 -4.9548 -4.9491 -4.8624 -4.8557 -3.9598 -3.9582 -3.7392 -3.7361 -3.5962 -3.5928 -3.4970 -3.4937 -2.6872 -2.6839 -2.6465 -2.6433 -2.5866 -2.5812 -2.4814 -2.4784 -2.0677 -2.0663 -2.0338 -2.0325 -1.7628 -1.7622 -1.6720 -1.6702 -1.1841 -1.1825 -1.0984 -1.0974 -1.0188 -1.0128 -0.9756 -0.9658 -0.5356 -0.5320 -0.5291 -0.5204 -0.4368 -0.4347 -0.4214 -0.4203 -0.3710 -0.3628 -0.3151 -0.3066 6.9433 6.9438 7.9492 7.9508 8.2921 8.3117 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 0.9621 0.9511 0.9402 0.8926 0.0175 0.0150 0.0057 0.0053 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2118 0.1227 ( 7741 PWs) bands (ev): -20.9416 -20.9416 -20.4134 -20.4134 -18.7909 -18.7903 -18.7701 -18.7695 -18.7067 -18.7061 -18.0885 -18.0863 -17.9769 -17.9748 -17.9393 -17.9391 -12.3488 -12.3488 -12.3014 -12.3014 -9.1200 -9.1200 -7.8108 -7.8097 -7.3613 -7.3609 -7.0176 -7.0175 -6.6631 -6.6619 -5.0714 -5.0673 -5.0039 -4.9996 -4.7657 -4.7622 -4.1608 -4.1602 -3.6568 -3.6559 -3.5660 -3.5593 -3.5489 -3.5424 -2.9371 -2.9361 -2.6356 -2.6347 -2.3584 -2.3550 -2.1886 -2.1818 -2.1728 -2.1691 -2.0181 -2.0138 -1.8457 -1.8455 -1.4255 -1.4181 -1.3699 -1.3673 -1.0689 -1.0680 -1.0418 -1.0403 -0.9897 -0.9832 -0.5408 -0.5345 -0.5037 -0.5001 -0.4928 -0.4863 -0.4641 -0.4567 -0.3216 -0.3165 -0.3097 -0.3056 6.0440 6.0441 7.9040 7.9071 8.0441 8.0477 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 0.9738 0.9591 0.7080 0.6516 0.5218 0.4032 0.1170 0.0714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2118 0.3680 ( 7715 PWs) bands (ev): -20.8602 -20.8602 -20.5377 -20.5377 -18.7947 -18.7921 -18.7741 -18.7717 -18.5587 -18.5569 -18.1236 -18.1220 -18.0328 -18.0307 -17.9559 -17.9531 -12.3353 -12.3353 -12.3065 -12.3064 -8.9479 -8.9476 -8.1402 -8.1395 -7.4081 -7.4040 -7.0817 -7.0771 -6.1918 -6.1896 -5.2905 -5.2882 -4.9912 -4.9872 -4.8184 -4.8127 -4.0386 -4.0375 -3.6780 -3.6751 -3.6271 -3.6243 -3.5099 -3.5072 -2.8673 -2.8652 -2.6137 -2.6114 -2.5271 -2.5230 -2.3287 -2.3254 -2.0946 -2.0917 -2.0176 -2.0147 -1.7743 -1.7728 -1.5819 -1.5776 -1.2557 -1.2541 -1.0825 -1.0807 -1.0127 -1.0088 -0.9658 -0.9580 -0.5463 -0.5388 -0.5172 -0.5134 -0.4682 -0.4645 -0.4376 -0.4334 -0.3616 -0.3578 -0.3202 -0.3147 6.6236 6.6239 7.9326 7.9369 8.2359 8.2425 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 0.9824 0.9698 0.8679 0.8320 0.1522 0.1200 0.0185 0.0136 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2118 0.6134 ( 7715 PWs) bands (ev): -20.7389 -20.7389 -20.6832 -20.6832 -18.7924 -18.7902 -18.7846 -18.7841 -18.3663 -18.3642 -18.2874 -18.2851 -17.9999 -17.9998 -17.9870 -17.9851 -12.3194 -12.3194 -12.3172 -12.3172 -8.6674 -8.6668 -8.5307 -8.5300 -7.2673 -7.2671 -7.2154 -7.2122 -5.7606 -5.7584 -5.6114 -5.6087 -4.9496 -4.9457 -4.9159 -4.9157 -3.8289 -3.8262 -3.8223 -3.8218 -3.5810 -3.5791 -3.5448 -3.5441 -2.8071 -2.8041 -2.6199 -2.6183 -2.5676 -2.5658 -2.4326 -2.4314 -2.0662 -2.0659 -2.0253 -2.0252 -1.7205 -1.7166 -1.7102 -1.7083 -1.1332 -1.1298 -1.1287 -1.1257 -0.9947 -0.9924 -0.9567 -0.9564 -0.5303 -0.5196 -0.5153 -0.5126 -0.4492 -0.4449 -0.4325 -0.4247 -0.3755 -0.3707 -0.3602 -0.3589 7.4309 7.4311 7.5346 7.5353 8.1557 8.1602 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 0.9450 0.8867 0.8512 0.8239 0.0423 0.0312 0.0128 0.0073 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4236 0.2454 ( 7706 PWs) bands (ev): -20.8660 -20.8660 -20.5264 -20.5264 -18.7951 -18.7948 -18.7720 -18.7717 -18.5817 -18.5817 -18.1326 -18.1308 -18.0222 -18.0206 -17.9367 -17.9366 -12.3315 -12.3315 -12.3076 -12.3076 -8.9756 -8.9756 -8.1505 -8.1501 -7.3699 -7.3698 -7.0029 -7.0028 -6.2490 -6.2481 -5.2882 -5.2864 -4.9820 -4.9791 -4.8549 -4.8526 -4.0124 -4.0111 -3.7239 -3.7227 -3.5772 -3.5699 -3.5503 -3.5429 -2.9903 -2.9896 -2.6189 -2.6175 -2.4836 -2.4810 -2.1695 -2.1683 -2.1522 -2.1477 -2.0348 -2.0307 -1.7350 -1.7345 -1.4789 -1.4746 -1.3715 -1.3697 -1.0994 -1.0969 -0.9715 -0.9643 -0.9480 -0.9403 -0.5626 -0.5547 -0.4918 -0.4899 -0.4713 -0.4683 -0.4429 -0.4356 -0.4005 -0.3985 -0.3466 -0.3447 6.7427 6.7430 7.6951 7.6979 8.1847 8.1918 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 0.9946 0.9904 0.5026 0.4688 0.1839 0.1525 0.0272 0.0160 0.0012 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4236 0.4907 ( 7716 PWs) bands (ev): -20.8181 -20.8181 -20.5896 -20.5896 -18.7974 -18.7949 -18.7790 -18.7775 -18.4992 -18.4969 -18.1924 -18.1894 -18.0102 -18.0075 -17.9548 -17.9521 -12.3248 -12.3248 -12.3113 -12.3113 -8.8694 -8.8689 -8.3194 -8.3183 -7.3155 -7.3126 -7.0805 -7.0760 -6.0392 -6.0368 -5.4001 -5.3971 -4.9891 -4.9851 -4.8986 -4.8955 -3.9091 -3.9080 -3.7494 -3.7475 -3.6029 -3.5991 -3.5575 -3.5545 -2.9637 -2.9616 -2.6411 -2.6397 -2.4812 -2.4791 -2.3042 -2.3021 -2.0750 -2.0732 -2.0241 -2.0226 -1.7142 -1.7126 -1.6201 -1.6145 -1.2359 -1.2333 -1.1065 -1.1016 -0.9613 -0.9565 -0.9291 -0.9264 -0.5491 -0.5448 -0.5150 -0.5091 -0.4791 -0.4741 -0.4422 -0.4354 -0.3955 -0.3891 -0.3644 -0.3606 7.1049 7.1055 7.6600 7.6603 8.0359 8.0394 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 0.9856 0.9803 0.8483 0.7835 0.2854 0.2158 0.0259 0.0158 0.0009 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4236 0.0000 ( 7728 PWs) bands (ev): -20.8886 -20.8886 -20.4940 -20.4940 -18.7954 -18.7932 -18.7765 -18.7760 -18.6120 -18.6098 -18.1360 -18.1329 -17.9820 -17.9815 -17.9500 -17.9478 -12.3350 -12.3350 -12.3060 -12.3060 -9.0188 -9.0186 -8.0972 -8.0958 -7.2808 -7.2807 -7.0557 -7.0520 -6.3628 -6.3613 -5.1869 -5.1848 -5.0062 -5.0026 -4.8708 -4.8691 -4.0330 -4.0321 -3.6894 -3.6873 -3.5786 -3.5778 -3.5537 -3.5511 -2.9955 -2.9937 -2.6696 -2.6690 -2.3191 -2.3182 -2.3093 -2.3085 -2.0754 -2.0740 -2.0446 -2.0428 -1.7415 -1.7413 -1.5380 -1.5314 -1.3080 -1.3074 -1.0639 -1.0559 -1.0043 -1.0010 -0.9666 -0.9653 -0.5667 -0.5619 -0.5167 -0.5123 -0.4561 -0.4502 -0.4425 -0.4379 -0.3765 -0.3759 -0.3541 -0.3529 6.5469 6.5471 7.8815 7.8844 7.9212 7.9240 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 0.9960 0.9943 0.8636 0.8208 0.0683 0.0456 0.0263 0.0189 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0697 0.1227 ( 7741 PWs) bands (ev): -20.9416 -20.9416 -20.4134 -20.4134 -18.7909 -18.7903 -18.7701 -18.7695 -18.7067 -18.7061 -18.0885 -18.0863 -17.9769 -17.9748 -17.9393 -17.9391 -12.3488 -12.3488 -12.3014 -12.3014 -9.1200 -9.1200 -7.8109 -7.8097 -7.3613 -7.3608 -7.0176 -7.0175 -6.6631 -6.6620 -5.0714 -5.0673 -5.0039 -4.9996 -4.7657 -4.7622 -4.1608 -4.1602 -3.6568 -3.6559 -3.5660 -3.5592 -3.5489 -3.5423 -2.9371 -2.9361 -2.6356 -2.6347 -2.3584 -2.3550 -2.1886 -2.1818 -2.1728 -2.1691 -2.0181 -2.0137 -1.8457 -1.8455 -1.4255 -1.4181 -1.3699 -1.3673 -1.0689 -1.0680 -1.0418 -1.0403 -0.9897 -0.9832 -0.5408 -0.5345 -0.5037 -0.5001 -0.4928 -0.4863 -0.4641 -0.4567 -0.3216 -0.3165 -0.3097 -0.3056 6.0440 6.0441 7.9040 7.9071 8.0441 8.0477 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 0.9738 0.9591 0.7080 0.6516 0.5218 0.4032 0.1170 0.0714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0697 0.3680 ( 7715 PWs) bands (ev): -20.8602 -20.8602 -20.5377 -20.5377 -18.7947 -18.7921 -18.7741 -18.7717 -18.5587 -18.5569 -18.1236 -18.1220 -18.0328 -18.0306 -17.9559 -17.9531 -12.3353 -12.3353 -12.3065 -12.3064 -8.9479 -8.9476 -8.1402 -8.1395 -7.4080 -7.4040 -7.0817 -7.0771 -6.1918 -6.1896 -5.2905 -5.2882 -4.9912 -4.9872 -4.8184 -4.8127 -4.0386 -4.0375 -3.6780 -3.6751 -3.6271 -3.6243 -3.5099 -3.5072 -2.8673 -2.8652 -2.6137 -2.6114 -2.5271 -2.5230 -2.3287 -2.3254 -2.0946 -2.0917 -2.0176 -2.0147 -1.7743 -1.7728 -1.5819 -1.5776 -1.2557 -1.2541 -1.0825 -1.0807 -1.0127 -1.0088 -0.9658 -0.9580 -0.5463 -0.5388 -0.5172 -0.5134 -0.4682 -0.4645 -0.4376 -0.4334 -0.3616 -0.3578 -0.3202 -0.3147 6.6236 6.6239 7.9326 7.9368 8.2358 8.2425 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 0.9824 0.9698 0.8679 0.8320 0.1522 0.1200 0.0185 0.0136 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0697 0.6134 ( 7715 PWs) bands (ev): -20.7389 -20.7389 -20.6832 -20.6832 -18.7925 -18.7902 -18.7845 -18.7841 -18.3663 -18.3642 -18.2874 -18.2851 -17.9999 -17.9998 -17.9870 -17.9852 -12.3194 -12.3194 -12.3172 -12.3172 -8.6674 -8.6668 -8.5307 -8.5301 -7.2673 -7.2670 -7.2154 -7.2122 -5.7606 -5.7584 -5.6114 -5.6087 -4.9496 -4.9457 -4.9159 -4.9156 -3.8289 -3.8262 -3.8223 -3.8218 -3.5810 -3.5792 -3.5448 -3.5441 -2.8071 -2.8041 -2.6199 -2.6183 -2.5676 -2.5658 -2.4326 -2.4314 -2.0662 -2.0659 -2.0253 -2.0252 -1.7205 -1.7166 -1.7102 -1.7083 -1.1333 -1.1298 -1.1287 -1.1257 -0.9947 -0.9924 -0.9567 -0.9564 -0.5303 -0.5196 -0.5153 -0.5126 -0.4492 -0.4449 -0.4325 -0.4247 -0.3755 -0.3707 -0.3602 -0.3589 7.4310 7.4311 7.5346 7.5352 8.1557 8.1602 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 0.9450 0.8867 0.8512 0.8239 0.0423 0.0312 0.0128 0.0073 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2815 0.2454 ( 7728 PWs) bands (ev): -20.8886 -20.8886 -20.4940 -20.4940 -18.7954 -18.7932 -18.7764 -18.7760 -18.6120 -18.6098 -18.1361 -18.1329 -17.9820 -17.9815 -17.9500 -17.9478 -12.3350 -12.3350 -12.3060 -12.3060 -9.0188 -9.0186 -8.0972 -8.0958 -7.2808 -7.2807 -7.0557 -7.0520 -6.3628 -6.3613 -5.1869 -5.1848 -5.0062 -5.0026 -4.8708 -4.8691 -4.0330 -4.0321 -3.6894 -3.6873 -3.5786 -3.5778 -3.5537 -3.5511 -2.9955 -2.9937 -2.6696 -2.6690 -2.3191 -2.3182 -2.3093 -2.3085 -2.0754 -2.0740 -2.0445 -2.0428 -1.7415 -1.7413 -1.5380 -1.5314 -1.3080 -1.3074 -1.0639 -1.0559 -1.0044 -1.0010 -0.9665 -0.9652 -0.5667 -0.5619 -0.5167 -0.5123 -0.4561 -0.4502 -0.4425 -0.4379 -0.3765 -0.3759 -0.3541 -0.3529 6.5469 6.5471 7.8815 7.8844 7.9213 7.9240 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 0.9960 0.9943 0.8636 0.8208 0.0683 0.0456 0.0263 0.0189 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2815 0.4907 ( 7712 PWs) bands (ev): -20.7830 -20.7830 -20.6352 -20.6352 -18.7940 -18.7908 -18.7817 -18.7799 -18.4271 -18.4263 -18.2222 -18.2210 -18.0159 -18.0134 -17.9823 -17.9790 -12.3227 -12.3227 -12.3117 -12.3117 -8.7691 -8.7689 -8.4022 -8.4019 -7.3265 -7.3225 -7.1850 -7.1796 -5.8847 -5.8842 -5.4769 -5.4757 -4.9976 -4.9921 -4.9261 -4.9215 -3.8585 -3.8568 -3.7165 -3.7142 -3.6020 -3.5994 -3.5399 -3.5360 -2.8373 -2.8350 -2.6779 -2.6778 -2.4838 -2.4827 -2.4532 -2.4512 -2.0227 -2.0223 -2.0124 -2.0123 -1.7621 -1.7606 -1.7239 -1.7196 -1.1326 -1.1313 -1.0472 -1.0433 -0.9802 -0.9733 -0.9611 -0.9567 -0.5315 -0.5287 -0.5065 -0.5026 -0.4590 -0.4544 -0.4349 -0.4336 -0.4115 -0.4101 -0.4003 -0.3963 7.2023 7.2023 7.8116 7.8136 8.1632 8.1709 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 0.9492 0.9384 0.7486 0.6921 0.0833 0.0608 0.0152 0.0138 0.0028 0.0025 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2815 0.0000 ( 7751 PWs) bands (ev): -20.9264 -20.9264 -20.4324 -20.4324 -18.7942 -18.7942 -18.7907 -18.7907 -18.6701 -18.6701 -18.1373 -18.1373 -17.9393 -17.9393 -17.9351 -17.9351 -12.3406 -12.3406 -12.3046 -12.3046 -9.1036 -9.1036 -8.0219 -8.0219 -7.0110 -7.0110 -7.0064 -7.0064 -6.7483 -6.7483 -5.0021 -5.0021 -4.9966 -4.9966 -4.9510 -4.9510 -4.1037 -4.1037 -3.6198 -3.6198 -3.5965 -3.5965 -3.5854 -3.5854 -3.0569 -3.0569 -2.6730 -2.6730 -2.1812 -2.1812 -2.1702 -2.1702 -2.1613 -2.1613 -2.1035 -2.1035 -1.7628 -1.7628 -1.4069 -1.4069 -1.4005 -1.4005 -1.0663 -1.0663 -1.0068 -1.0068 -1.0019 -1.0019 -0.5493 -0.5493 -0.4985 -0.4985 -0.4802 -0.4802 -0.4777 -0.4777 -0.3422 -0.3422 -0.3387 -0.3387 6.2767 6.2767 7.8239 7.8239 7.8340 7.8340 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 0.9858 0.9858 0.6239 0.6239 0.3013 0.3013 0.2646 0.2645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4932 0.3680 ( 7716 PWs) bands (ev): -20.8181 -20.8181 -20.5896 -20.5896 -18.7974 -18.7949 -18.7790 -18.7774 -18.4992 -18.4969 -18.1924 -18.1894 -18.0102 -18.0075 -17.9548 -17.9521 -12.3248 -12.3248 -12.3113 -12.3113 -8.8694 -8.8689 -8.3194 -8.3183 -7.3155 -7.3126 -7.0805 -7.0760 -6.0392 -6.0368 -5.4001 -5.3971 -4.9891 -4.9851 -4.8986 -4.8955 -3.9091 -3.9080 -3.7494 -3.7475 -3.6029 -3.5991 -3.5575 -3.5545 -2.9637 -2.9616 -2.6411 -2.6397 -2.4812 -2.4791 -2.3042 -2.3021 -2.0750 -2.0732 -2.0241 -2.0226 -1.7142 -1.7127 -1.6201 -1.6145 -1.2359 -1.2332 -1.1065 -1.1016 -0.9614 -0.9565 -0.9291 -0.9264 -0.5491 -0.5448 -0.5150 -0.5091 -0.4791 -0.4741 -0.4422 -0.4354 -0.3955 -0.3891 -0.3644 -0.3606 7.1049 7.1055 7.6600 7.6603 8.0359 8.0394 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 0.9856 0.9803 0.8483 0.7836 0.2854 0.2158 0.0259 0.0158 0.0009 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4932 0.6134 ( 7712 PWs) bands (ev): -20.7830 -20.7830 -20.6352 -20.6352 -18.7940 -18.7908 -18.7817 -18.7799 -18.4271 -18.4263 -18.2222 -18.2210 -18.0159 -18.0134 -17.9823 -17.9789 -12.3227 -12.3227 -12.3117 -12.3117 -8.7691 -8.7689 -8.4022 -8.4019 -7.3265 -7.3225 -7.1850 -7.1796 -5.8847 -5.8842 -5.4769 -5.4756 -4.9976 -4.9921 -4.9261 -4.9215 -3.8585 -3.8568 -3.7165 -3.7142 -3.6020 -3.5994 -3.5398 -3.5360 -2.8373 -2.8350 -2.6779 -2.6778 -2.4838 -2.4827 -2.4532 -2.4512 -2.0227 -2.0223 -2.0124 -2.0123 -1.7621 -1.7606 -1.7239 -1.7196 -1.1326 -1.1313 -1.0472 -1.0433 -0.9802 -0.9733 -0.9611 -0.9567 -0.5315 -0.5287 -0.5065 -0.5026 -0.4590 -0.4544 -0.4349 -0.4336 -0.4115 -0.4101 -0.4003 -0.3963 7.2023 7.2023 7.8116 7.8136 8.1632 8.1709 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 0.9492 0.9384 0.7486 0.6921 0.0833 0.0608 0.0152 0.0138 0.0028 0.0025 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4932-0.1227 ( 7709 PWs) bands (ev): -20.8557 -20.8557 -20.5343 -20.5343 -18.7973 -18.7968 -18.7905 -18.7879 -18.5647 -18.5625 -18.1992 -18.1965 -17.9599 -17.9572 -17.9343 -17.9342 -12.3279 -12.3279 -12.3109 -12.3109 -8.9697 -8.9694 -8.2774 -8.2762 -7.1369 -7.1329 -6.9966 -6.9963 -6.2936 -6.2914 -5.2685 -5.2649 -4.9685 -4.9673 -4.9361 -4.9309 -3.9647 -3.9638 -3.7354 -3.7327 -3.6500 -3.6466 -3.5934 -3.5912 -3.0678 -3.0666 -2.6963 -2.6957 -2.3111 -2.3093 -2.1838 -2.1832 -2.1358 -2.1346 -2.0663 -2.0655 -1.6626 -1.6614 -1.4373 -1.4306 -1.3954 -1.3933 -1.1478 -1.1392 -0.9469 -0.9432 -0.9378 -0.9355 -0.5558 -0.5512 -0.5364 -0.5273 -0.5038 -0.4995 -0.4617 -0.4595 -0.3531 -0.3478 -0.3376 -0.3329 6.8782 6.8787 7.6301 7.6323 7.7808 7.7840 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 0.9911 0.9876 0.9642 0.9325 0.7096 0.6403 0.0996 0.0862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3539-0.1227 ( 7715 PWs) bands (ev): -20.8602 -20.8602 -20.5377 -20.5377 -18.7947 -18.7921 -18.7741 -18.7717 -18.5587 -18.5569 -18.1236 -18.1220 -18.0328 -18.0307 -17.9559 -17.9531 -12.3353 -12.3353 -12.3065 -12.3064 -8.9479 -8.9476 -8.1402 -8.1395 -7.4081 -7.4040 -7.0817 -7.0771 -6.1918 -6.1896 -5.2905 -5.2882 -4.9912 -4.9872 -4.8184 -4.8127 -4.0386 -4.0375 -3.6780 -3.6751 -3.6271 -3.6243 -3.5099 -3.5072 -2.8673 -2.8652 -2.6137 -2.6114 -2.5271 -2.5230 -2.3287 -2.3254 -2.0946 -2.0917 -2.0176 -2.0147 -1.7743 -1.7728 -1.5819 -1.5776 -1.2557 -1.2541 -1.0825 -1.0807 -1.0127 -1.0088 -0.9658 -0.9579 -0.5463 -0.5388 -0.5172 -0.5134 -0.4682 -0.4645 -0.4376 -0.4334 -0.3616 -0.3578 -0.3202 -0.3147 6.6236 6.6239 7.9326 7.9369 8.2358 8.2425 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 0.9824 0.9698 0.8679 0.8320 0.1522 0.1200 0.0185 0.0136 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3539 0.3680 ( 7724 PWs) bands (ev): -20.8174 -20.8174 -20.5874 -20.5874 -18.7986 -18.7977 -18.7838 -18.7799 -18.5076 -18.5045 -18.2073 -18.2036 -18.0033 -17.9992 -17.9348 -17.9347 -12.3291 -12.3290 -12.3107 -12.3107 -8.8833 -8.8828 -8.3379 -8.3364 -7.2951 -7.2896 -6.9975 -6.9972 -6.0815 -6.0776 -5.4109 -5.4069 -4.9809 -4.9790 -4.8321 -4.8257 -4.0055 -4.0046 -3.7348 -3.7322 -3.6374 -3.6347 -3.5896 -3.5876 -2.9542 -2.9532 -2.6766 -2.6733 -2.4582 -2.4554 -2.2453 -2.2445 -2.1260 -2.1192 -2.0298 -2.0250 -1.7097 -1.7069 -1.4612 -1.4576 -1.3444 -1.3414 -1.1445 -1.1409 -0.9813 -0.9750 -0.9556 -0.9505 -0.5456 -0.5353 -0.5248 -0.5242 -0.4648 -0.4624 -0.4210 -0.4165 -0.3732 -0.3662 -0.3314 -0.3260 6.9644 6.9656 7.6920 7.6964 8.0431 8.0456 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 0.9814 0.9613 0.9197 0.9167 0.1224 0.1044 0.0055 0.0040 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3539-0.6134 ( 7716 PWs) bands (ev): -20.7782 -20.7782 -20.6308 -20.6308 -18.7997 -18.7976 -18.7925 -18.7909 -18.4518 -18.4486 -18.2782 -18.2747 -17.9593 -17.9582 -17.9492 -17.9475 -12.3220 -12.3220 -12.3165 -12.3165 -8.8070 -8.8063 -8.4891 -8.4879 -7.1251 -7.1228 -7.0660 -7.0627 -5.9651 -5.9611 -5.5176 -5.5128 -4.9341 -4.9301 -4.9009 -4.8980 -3.8649 -3.8638 -3.8362 -3.8357 -3.7125 -3.7102 -3.6041 -3.6026 -2.9824 -2.9803 -2.7380 -2.7364 -2.3805 -2.3798 -2.2627 -2.2620 -2.1006 -2.1001 -2.0477 -2.0474 -1.6051 -1.6046 -1.5440 -1.5366 -1.2589 -1.2584 -1.2010 -1.1937 -0.9763 -0.9744 -0.9488 -0.9481 -0.5399 -0.5343 -0.5279 -0.5260 -0.4637 -0.4573 -0.4373 -0.4300 -0.3587 -0.3537 -0.3472 -0.3444 7.3191 7.3197 7.5555 7.5560 7.7149 7.7172 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 0.9720 0.9583 0.9350 0.9260 0.1140 0.0744 0.0181 0.0107 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1421 0.0000 ( 7750 PWs) bands (ev): -20.9299 -20.9299 -20.4353 -20.4353 -18.7911 -18.7889 -18.7639 -18.7622 -18.6850 -18.6848 -18.0637 -18.0606 -18.0093 -18.0090 -17.9521 -17.9497 -12.3492 -12.3492 -12.3015 -12.3015 -9.0893 -9.0892 -7.7633 -7.7631 -7.5205 -7.5170 -7.0632 -7.0594 -6.5255 -6.5253 -5.1200 -5.1198 -4.9870 -4.9837 -4.7374 -4.7322 -4.1560 -4.1556 -3.6563 -3.6542 -3.6007 -3.5973 -3.5137 -3.5114 -2.8478 -2.8460 -2.6332 -2.6316 -2.4302 -2.4269 -2.2953 -2.2915 -2.1177 -2.1162 -2.0068 -2.0057 -1.8556 -1.8533 -1.4929 -1.4880 -1.3096 -1.3076 -1.0716 -1.0690 -1.0569 -1.0541 -0.9713 -0.9603 -0.5403 -0.5381 -0.5286 -0.5255 -0.4789 -0.4755 -0.4551 -0.4528 -0.3179 -0.3153 -0.2775 -0.2729 6.0756 6.0757 8.0399 8.0449 8.0594 8.0607 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 0.9728 0.9682 0.9380 0.9236 0.2819 0.2349 0.0639 0.0547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1421 0.2454 ( 7719 PWs) bands (ev): -20.8905 -20.8905 -20.4941 -20.4940 -18.7947 -18.7938 -18.7713 -18.7676 -18.6155 -18.6124 -18.0878 -18.0844 -18.0443 -18.0405 -17.9379 -17.9377 -12.3425 -12.3425 -12.3041 -12.3041 -9.0160 -9.0157 -8.0130 -8.0114 -7.4513 -7.4464 -7.0102 -7.0100 -6.3526 -6.3489 -5.2055 -5.2019 -5.0057 -5.0055 -4.7469 -4.7403 -4.1288 -4.1283 -3.6843 -3.6837 -3.5850 -3.5837 -3.5469 -3.5460 -2.8611 -2.8604 -2.5748 -2.5723 -2.5692 -2.5641 -2.2314 -2.2300 -2.1528 -2.1454 -2.0041 -1.9988 -1.8240 -1.8229 -1.4680 -1.4607 -1.3330 -1.3301 -1.0969 -1.0960 -1.0207 -1.0184 -0.9820 -0.9756 -0.5495 -0.5478 -0.5207 -0.5122 -0.4674 -0.4651 -0.4457 -0.4433 -0.3209 -0.3154 -0.2959 -0.2941 6.3631 6.3635 7.8554 7.8592 8.3183 8.3225 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 0.9860 0.9841 0.8942 0.8190 0.1447 0.1247 0.0330 0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1421 0.4907 ( 7714 PWs) bands (ev): -20.7816 -20.7816 -20.6323 -20.6322 -18.7969 -18.7942 -18.7872 -18.7833 -18.4438 -18.4403 -18.2478 -18.2441 -17.9991 -17.9948 -17.9552 -17.9523 -12.3274 -12.3273 -12.3128 -12.3128 -8.7926 -8.7918 -8.4335 -8.4321 -7.2754 -7.2692 -7.0877 -7.0828 -5.9345 -5.9301 -5.5045 -5.5003 -4.9572 -4.9538 -4.8445 -4.8384 -3.9789 -3.9778 -3.7538 -3.7513 -3.6459 -3.6434 -3.5639 -3.5620 -2.8401 -2.8371 -2.7372 -2.7321 -2.4623 -2.4587 -2.3404 -2.3380 -2.0976 -2.0940 -2.0398 -2.0372 -1.7024 -1.6995 -1.5699 -1.5672 -1.2318 -1.2305 -1.1394 -1.1376 -1.0045 -1.0035 -0.9882 -0.9850 -0.5291 -0.5266 -0.5215 -0.5140 -0.4418 -0.4333 -0.4110 -0.4057 -0.3724 -0.3675 -0.3337 -0.3264 7.0609 7.0619 7.7901 7.7950 7.9762 7.9794 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 0.9400 0.9288 0.9002 0.8383 0.0251 0.0136 0.0027 0.0018 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1393 0.2454 ( 7706 PWs) bands (ev): -20.8660 -20.8660 -20.5264 -20.5264 -18.7951 -18.7948 -18.7720 -18.7717 -18.5817 -18.5817 -18.1326 -18.1308 -18.0222 -18.0206 -17.9367 -17.9366 -12.3315 -12.3315 -12.3076 -12.3076 -8.9756 -8.9756 -8.1505 -8.1501 -7.3699 -7.3697 -7.0029 -7.0028 -6.2490 -6.2481 -5.2882 -5.2864 -4.9820 -4.9791 -4.8549 -4.8526 -4.0124 -4.0111 -3.7239 -3.7227 -3.5772 -3.5699 -3.5503 -3.5429 -2.9903 -2.9896 -2.6189 -2.6175 -2.4836 -2.4810 -2.1695 -2.1683 -2.1522 -2.1477 -2.0348 -2.0307 -1.7350 -1.7346 -1.4789 -1.4746 -1.3715 -1.3697 -1.0994 -1.0969 -0.9715 -0.9643 -0.9480 -0.9403 -0.5626 -0.5547 -0.4918 -0.4899 -0.4713 -0.4683 -0.4429 -0.4356 -0.4005 -0.3985 -0.3466 -0.3447 6.7427 6.7430 7.6951 7.6979 8.1847 8.1918 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 0.9946 0.9904 0.5026 0.4688 0.1839 0.1525 0.0272 0.0160 0.0012 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1393 0.4907 ( 7716 PWs) bands (ev): -20.8181 -20.8181 -20.5896 -20.5896 -18.7974 -18.7949 -18.7789 -18.7774 -18.4992 -18.4969 -18.1925 -18.1894 -18.0102 -18.0075 -17.9548 -17.9521 -12.3248 -12.3248 -12.3113 -12.3113 -8.8694 -8.8689 -8.3194 -8.3183 -7.3154 -7.3126 -7.0805 -7.0760 -6.0392 -6.0368 -5.4001 -5.3972 -4.9891 -4.9851 -4.8986 -4.8955 -3.9091 -3.9080 -3.7494 -3.7475 -3.6029 -3.5991 -3.5575 -3.5545 -2.9637 -2.9616 -2.6411 -2.6397 -2.4812 -2.4791 -2.3042 -2.3021 -2.0750 -2.0732 -2.0241 -2.0226 -1.7142 -1.7127 -1.6201 -1.6145 -1.2359 -1.2333 -1.1065 -1.1016 -0.9613 -0.9565 -0.9291 -0.9264 -0.5491 -0.5448 -0.5150 -0.5091 -0.4791 -0.4741 -0.4422 -0.4354 -0.3955 -0.3891 -0.3644 -0.3606 7.1049 7.1055 7.6600 7.6603 8.0359 8.0394 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 0.9856 0.9803 0.8483 0.7836 0.2854 0.2158 0.0259 0.0158 0.0009 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1393 0.0000 ( 7728 PWs) bands (ev): -20.8886 -20.8886 -20.4940 -20.4940 -18.7954 -18.7932 -18.7764 -18.7760 -18.6120 -18.6098 -18.1361 -18.1329 -17.9820 -17.9815 -17.9500 -17.9478 -12.3350 -12.3350 -12.3060 -12.3060 -9.0188 -9.0186 -8.0972 -8.0958 -7.2808 -7.2807 -7.0557 -7.0520 -6.3628 -6.3613 -5.1869 -5.1848 -5.0062 -5.0026 -4.8708 -4.8691 -4.0330 -4.0321 -3.6894 -3.6873 -3.5786 -3.5778 -3.5537 -3.5511 -2.9955 -2.9937 -2.6696 -2.6690 -2.3191 -2.3182 -2.3093 -2.3085 -2.0754 -2.0740 -2.0445 -2.0428 -1.7415 -1.7413 -1.5380 -1.5314 -1.3080 -1.3074 -1.0639 -1.0559 -1.0043 -1.0010 -0.9665 -0.9653 -0.5667 -0.5619 -0.5167 -0.5123 -0.4561 -0.4502 -0.4425 -0.4379 -0.3765 -0.3759 -0.3541 -0.3529 6.5469 6.5471 7.8815 7.8844 7.9213 7.9240 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 0.9960 0.9943 0.8636 0.8208 0.0683 0.0456 0.0263 0.0189 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3511 0.3680 ( 7716 PWs) bands (ev): -20.8181 -20.8181 -20.5896 -20.5896 -18.7974 -18.7949 -18.7789 -18.7774 -18.4992 -18.4969 -18.1925 -18.1894 -18.0102 -18.0075 -17.9548 -17.9521 -12.3248 -12.3248 -12.3113 -12.3113 -8.8694 -8.8689 -8.3194 -8.3183 -7.3155 -7.3126 -7.0805 -7.0760 -6.0392 -6.0368 -5.4001 -5.3971 -4.9891 -4.9851 -4.8986 -4.8955 -3.9091 -3.9080 -3.7494 -3.7475 -3.6029 -3.5991 -3.5575 -3.5545 -2.9637 -2.9616 -2.6411 -2.6397 -2.4812 -2.4791 -2.3042 -2.3021 -2.0750 -2.0732 -2.0241 -2.0226 -1.7142 -1.7127 -1.6201 -1.6145 -1.2359 -1.2332 -1.1065 -1.1016 -0.9614 -0.9565 -0.9291 -0.9264 -0.5491 -0.5448 -0.5150 -0.5091 -0.4791 -0.4741 -0.4422 -0.4354 -0.3955 -0.3891 -0.3644 -0.3606 7.1049 7.1055 7.6600 7.6603 8.0359 8.0394 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 0.9856 0.9803 0.8483 0.7836 0.2854 0.2159 0.0259 0.0158 0.0009 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3511 0.6134 ( 7712 PWs) bands (ev): -20.7830 -20.7830 -20.6352 -20.6352 -18.7940 -18.7908 -18.7817 -18.7799 -18.4272 -18.4263 -18.2222 -18.2210 -18.0159 -18.0134 -17.9823 -17.9790 -12.3227 -12.3227 -12.3117 -12.3117 -8.7691 -8.7689 -8.4022 -8.4020 -7.3265 -7.3225 -7.1850 -7.1796 -5.8847 -5.8842 -5.4769 -5.4756 -4.9976 -4.9922 -4.9261 -4.9215 -3.8585 -3.8568 -3.7165 -3.7142 -3.6020 -3.5994 -3.5398 -3.5360 -2.8373 -2.8350 -2.6779 -2.6778 -2.4838 -2.4827 -2.4532 -2.4512 -2.0227 -2.0223 -2.0124 -2.0123 -1.7621 -1.7606 -1.7239 -1.7196 -1.1326 -1.1313 -1.0472 -1.0433 -0.9802 -0.9733 -0.9611 -0.9567 -0.5315 -0.5287 -0.5065 -0.5026 -0.4590 -0.4544 -0.4349 -0.4336 -0.4115 -0.4101 -0.4003 -0.3963 7.2023 7.2023 7.8116 7.8136 8.1632 8.1709 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 0.9492 0.9384 0.7487 0.6921 0.0833 0.0608 0.0152 0.0138 0.0028 0.0025 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3511-0.1227 ( 7709 PWs) bands (ev): -20.8557 -20.8557 -20.5343 -20.5343 -18.7973 -18.7968 -18.7905 -18.7879 -18.5648 -18.5625 -18.1992 -18.1966 -17.9599 -17.9572 -17.9343 -17.9342 -12.3279 -12.3279 -12.3109 -12.3109 -8.9697 -8.9694 -8.2774 -8.2762 -7.1369 -7.1329 -6.9966 -6.9963 -6.2936 -6.2914 -5.2685 -5.2649 -4.9685 -4.9673 -4.9360 -4.9309 -3.9647 -3.9638 -3.7354 -3.7327 -3.6500 -3.6466 -3.5934 -3.5912 -3.0678 -3.0666 -2.6963 -2.6957 -2.3111 -2.3093 -2.1838 -2.1832 -2.1358 -2.1346 -2.0663 -2.0655 -1.6627 -1.6614 -1.4373 -1.4306 -1.3954 -1.3933 -1.1478 -1.1392 -0.9469 -0.9432 -0.9378 -0.9355 -0.5558 -0.5512 -0.5364 -0.5273 -0.5038 -0.4995 -0.4617 -0.4595 -0.3531 -0.3478 -0.3376 -0.3329 6.8783 6.8787 7.6301 7.6323 7.7808 7.7840 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 0.9911 0.9876 0.9642 0.9325 0.7096 0.6403 0.0996 0.0862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5629 0.4907 ( 7715 PWs) bands (ev): -20.7389 -20.7389 -20.6832 -20.6832 -18.7925 -18.7902 -18.7845 -18.7841 -18.3663 -18.3642 -18.2874 -18.2851 -17.9999 -17.9998 -17.9870 -17.9852 -12.3194 -12.3194 -12.3172 -12.3172 -8.6674 -8.6668 -8.5307 -8.5301 -7.2673 -7.2671 -7.2154 -7.2122 -5.7606 -5.7584 -5.6114 -5.6087 -4.9496 -4.9457 -4.9159 -4.9157 -3.8290 -3.8263 -3.8223 -3.8218 -3.5810 -3.5791 -3.5447 -3.5440 -2.8071 -2.8041 -2.6199 -2.6183 -2.5676 -2.5658 -2.4326 -2.4314 -2.0662 -2.0659 -2.0253 -2.0252 -1.7205 -1.7166 -1.7102 -1.7083 -1.1333 -1.1298 -1.1287 -1.1257 -0.9947 -0.9924 -0.9567 -0.9564 -0.5303 -0.5196 -0.5153 -0.5126 -0.4492 -0.4449 -0.4325 -0.4247 -0.3755 -0.3707 -0.3602 -0.3589 7.4310 7.4311 7.5346 7.5352 8.1558 8.1602 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 0.9450 0.8867 0.8512 0.8239 0.0423 0.0312 0.0128 0.0073 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5629 0.9814 ( 7716 PWs) bands (ev): -20.7782 -20.7782 -20.6308 -20.6308 -18.7997 -18.7976 -18.7924 -18.7908 -18.4518 -18.4486 -18.2782 -18.2747 -17.9593 -17.9582 -17.9492 -17.9475 -12.3220 -12.3220 -12.3165 -12.3165 -8.8070 -8.8063 -8.4891 -8.4879 -7.1251 -7.1228 -7.0660 -7.0627 -5.9651 -5.9611 -5.5176 -5.5128 -4.9341 -4.9301 -4.9009 -4.8980 -3.8649 -3.8638 -3.8363 -3.8357 -3.7125 -3.7102 -3.6040 -3.6026 -2.9824 -2.9803 -2.7380 -2.7364 -2.3805 -2.3798 -2.2627 -2.2620 -2.1006 -2.1001 -2.0477 -2.0474 -1.6051 -1.6046 -1.5440 -1.5366 -1.2589 -1.2584 -1.2010 -1.1937 -0.9763 -0.9745 -0.9488 -0.9481 -0.5399 -0.5343 -0.5279 -0.5260 -0.4637 -0.4573 -0.4373 -0.4300 -0.3587 -0.3537 -0.3472 -0.3444 7.3191 7.3197 7.5555 7.5560 7.7149 7.7172 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 0.9720 0.9583 0.9351 0.9260 0.1140 0.0744 0.0181 0.0107 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5629-0.0000 ( 7704 PWs) bands (ev): -20.7921 -20.7921 -20.6086 -20.6086 -18.8012 -18.8012 -18.7999 -18.7999 -18.4818 -18.4818 -18.2863 -18.2863 -17.9318 -17.9318 -17.9302 -17.9302 -12.3231 -12.3231 -12.3166 -12.3166 -8.8613 -8.8613 -8.4934 -8.4934 -6.9888 -6.9888 -6.9869 -6.9869 -6.0963 -6.0963 -5.4819 -5.4819 -4.9105 -4.9105 -4.9080 -4.9080 -3.8719 -3.8719 -3.8085 -3.8085 -3.8047 -3.8047 -3.6659 -3.6659 -3.0468 -3.0468 -2.7723 -2.7723 -2.3220 -2.3220 -2.1669 -2.1669 -2.0966 -2.0966 -2.0924 -2.0924 -1.5252 -1.5252 -1.3693 -1.3693 -1.3630 -1.3630 -1.2837 -1.2837 -0.9666 -0.9666 -0.9596 -0.9596 -0.5366 -0.5366 -0.5283 -0.5283 -0.4779 -0.4779 -0.4540 -0.4540 -0.3409 -0.3409 -0.3338 -0.3338 7.2822 7.2822 7.5220 7.5221 7.5243 7.5243 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 0.9645 0.9645 0.9370 0.9370 0.2667 0.2667 0.0593 0.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2842 0.0000 ( 7708 PWs) bands (ev): -20.8003 -20.8003 -20.6161 -20.6161 -18.7919 -18.7886 -18.7812 -18.7780 -18.4496 -18.4496 -18.1966 -18.1963 -18.0236 -18.0197 -17.9819 -17.9779 -12.3289 -12.3289 -12.3111 -12.3111 -8.8013 -8.8012 -8.3382 -8.3381 -7.3619 -7.3560 -7.1812 -7.1751 -5.9508 -5.9503 -5.4492 -5.4487 -4.9548 -4.9491 -4.8624 -4.8557 -3.9598 -3.9582 -3.7393 -3.7361 -3.5962 -3.5928 -3.4970 -3.4937 -2.6873 -2.6839 -2.6465 -2.6433 -2.5866 -2.5812 -2.4814 -2.4784 -2.0677 -2.0663 -2.0338 -2.0325 -1.7628 -1.7622 -1.6720 -1.6702 -1.1841 -1.1825 -1.0984 -1.0974 -1.0188 -1.0128 -0.9756 -0.9658 -0.5356 -0.5320 -0.5291 -0.5204 -0.4368 -0.4347 -0.4214 -0.4203 -0.3710 -0.3628 -0.3151 -0.3066 6.9433 6.9438 7.9492 7.9508 8.2898 8.3128 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 0.9621 0.9511 0.9402 0.8926 0.0175 0.0150 0.0057 0.0053 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2842 0.2454 ( 7714 PWs) bands (ev): -20.7816 -20.7816 -20.6323 -20.6322 -18.7969 -18.7942 -18.7872 -18.7833 -18.4438 -18.4403 -18.2478 -18.2441 -17.9991 -17.9948 -17.9552 -17.9523 -12.3274 -12.3273 -12.3128 -12.3128 -8.7926 -8.7918 -8.4335 -8.4321 -7.2754 -7.2692 -7.0877 -7.0828 -5.9345 -5.9301 -5.5045 -5.5003 -4.9572 -4.9538 -4.8445 -4.8384 -3.9789 -3.9778 -3.7539 -3.7513 -3.6459 -3.6434 -3.5639 -3.5620 -2.8401 -2.8371 -2.7372 -2.7321 -2.4623 -2.4587 -2.3404 -2.3380 -2.0976 -2.0940 -2.0398 -2.0372 -1.7024 -1.6995 -1.5699 -1.5672 -1.2319 -1.2305 -1.1394 -1.1376 -1.0045 -1.0034 -0.9882 -0.9850 -0.5291 -0.5266 -0.5215 -0.5140 -0.4418 -0.4333 -0.4110 -0.4057 -0.3724 -0.3675 -0.3337 -0.3264 7.0609 7.0619 7.7901 7.7950 7.9762 7.9794 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 0.9400 0.9288 0.9002 0.8383 0.0251 0.0136 0.0027 0.0018 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2842 0.4907 ( 7700 PWs) bands (ev): -20.7335 -20.7334 -20.6763 -20.6762 -18.8017 -18.8012 -18.7981 -18.7951 -18.4085 -18.4061 -18.3369 -18.3340 -17.9525 -17.9496 -17.9313 -17.9312 -12.3230 -12.3230 -12.3173 -12.3173 -8.7378 -8.7372 -8.6077 -8.6067 -7.0897 -7.0846 -6.9884 -6.9884 -5.8519 -5.8482 -5.6703 -5.6666 -4.9154 -4.9139 -4.8552 -4.8511 -3.9367 -3.9364 -3.8114 -3.8097 -3.7164 -3.7137 -3.7076 -3.7074 -2.9111 -2.9110 -2.8690 -2.8660 -2.3155 -2.3136 -2.2699 -2.2698 -2.0922 -2.0874 -2.0581 -2.0549 -1.5561 -1.5506 -1.4236 -1.4221 -1.3228 -1.3204 -1.2286 -1.2234 -1.0084 -1.0061 -0.9951 -0.9925 -0.5137 -0.5084 -0.5068 -0.5030 -0.4503 -0.4472 -0.4216 -0.4141 -0.3742 -0.3702 -0.3481 -0.3461 7.3179 7.3199 7.5870 7.5926 7.7531 7.7536 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 0.8353 0.7740 0.7527 0.6975 0.0459 0.0369 0.0058 0.0033 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0725 0.1227 ( 7715 PWs) bands (ev): -20.8602 -20.8602 -20.5377 -20.5377 -18.7947 -18.7921 -18.7741 -18.7717 -18.5587 -18.5569 -18.1236 -18.1220 -18.0328 -18.0306 -17.9559 -17.9531 -12.3353 -12.3353 -12.3065 -12.3064 -8.9479 -8.9476 -8.1402 -8.1395 -7.4080 -7.4040 -7.0817 -7.0771 -6.1918 -6.1896 -5.2905 -5.2882 -4.9912 -4.9872 -4.8184 -4.8127 -4.0386 -4.0375 -3.6780 -3.6751 -3.6271 -3.6243 -3.5099 -3.5072 -2.8673 -2.8652 -2.6137 -2.6114 -2.5271 -2.5230 -2.3287 -2.3254 -2.0946 -2.0917 -2.0176 -2.0146 -1.7743 -1.7728 -1.5819 -1.5776 -1.2557 -1.2541 -1.0825 -1.0807 -1.0127 -1.0088 -0.9658 -0.9579 -0.5463 -0.5388 -0.5172 -0.5134 -0.4682 -0.4645 -0.4376 -0.4334 -0.3616 -0.3578 -0.3202 -0.3147 6.6236 6.6239 7.9326 7.9368 8.2358 8.2425 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 0.9824 0.9698 0.8679 0.8320 0.1522 0.1200 0.0185 0.0136 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0725 0.3680 ( 7724 PWs) bands (ev): -20.8174 -20.8174 -20.5874 -20.5874 -18.7986 -18.7977 -18.7838 -18.7799 -18.5076 -18.5045 -18.2073 -18.2036 -18.0033 -17.9992 -17.9348 -17.9347 -12.3291 -12.3290 -12.3107 -12.3107 -8.8833 -8.8828 -8.3379 -8.3364 -7.2951 -7.2896 -6.9975 -6.9972 -6.0815 -6.0776 -5.4109 -5.4070 -4.9809 -4.9790 -4.8321 -4.8257 -4.0055 -4.0046 -3.7348 -3.7322 -3.6374 -3.6347 -3.5896 -3.5876 -2.9542 -2.9532 -2.6766 -2.6733 -2.4582 -2.4554 -2.2453 -2.2445 -2.1260 -2.1192 -2.0298 -2.0250 -1.7097 -1.7069 -1.4612 -1.4576 -1.3444 -1.3414 -1.1445 -1.1409 -0.9813 -0.9750 -0.9556 -0.9505 -0.5456 -0.5353 -0.5248 -0.5242 -0.4648 -0.4624 -0.4210 -0.4165 -0.3732 -0.3662 -0.3314 -0.3260 6.9644 6.9656 7.6920 7.6964 8.0431 8.0456 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 0.9814 0.9613 0.9197 0.9167 0.1224 0.1044 0.0055 0.0040 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0725 0.6134 ( 7716 PWs) bands (ev): -20.7782 -20.7782 -20.6308 -20.6308 -18.7997 -18.7976 -18.7924 -18.7908 -18.4518 -18.4486 -18.2782 -18.2747 -17.9593 -17.9582 -17.9492 -17.9475 -12.3220 -12.3220 -12.3165 -12.3165 -8.8070 -8.8063 -8.4891 -8.4879 -7.1251 -7.1228 -7.0660 -7.0627 -5.9651 -5.9611 -5.5176 -5.5128 -4.9341 -4.9301 -4.9009 -4.8980 -3.8649 -3.8638 -3.8363 -3.8357 -3.7125 -3.7102 -3.6040 -3.6026 -2.9824 -2.9803 -2.7380 -2.7364 -2.3805 -2.3798 -2.2627 -2.2620 -2.1006 -2.1001 -2.0477 -2.0474 -1.6051 -1.6046 -1.5440 -1.5366 -1.2589 -1.2584 -1.2010 -1.1937 -0.9763 -0.9744 -0.9488 -0.9481 -0.5399 -0.5343 -0.5279 -0.5260 -0.4637 -0.4573 -0.4373 -0.4300 -0.3587 -0.3537 -0.3472 -0.3444 7.3192 7.3197 7.5555 7.5560 7.7149 7.7172 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 0.9720 0.9583 0.9351 0.9260 0.1140 0.0744 0.0181 0.0107 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.4916 ev ! total energy = -332.00101843 Ry Harris-Foulkes estimate = -332.00101843 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.98660174 Ry hartree contribution = 133.54874566 Ry xc contribution = -81.38351608 Ry ewald contribution = -176.17746937 Ry smearing contrib. (-TS) = -0.00217689 Ry convergence has been achieved in 27 iterations Writing output data file PH2NO4.save init_run : 13.92s CPU 7.61s WALL ( 1 calls) electrons : 744.63s CPU 429.61s WALL ( 1 calls) Called by init_run: wfcinit : 12.77s CPU 6.93s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 618.94s CPU 362.02s WALL ( 27 calls) sum_band : 119.92s CPU 64.29s WALL ( 27 calls) v_of_rho : 0.32s CPU 0.17s WALL ( 28 calls) v_h : 0.02s CPU 0.01s WALL ( 28 calls) v_xc : 0.29s CPU 0.15s WALL ( 28 calls) newd : 4.81s CPU 2.71s WALL ( 28 calls) mix_rho : 0.51s CPU 0.31s WALL ( 27 calls) Called by c_bands: init_us_2 : 1.27s CPU 0.71s WALL ( 2145 calls) cegterg : 609.14s CPU 356.89s WALL ( 1053 calls) Called by sum_band: sum_band:bec : 11.95s CPU 6.07s WALL ( 1053 calls) addusdens : 2.02s CPU 1.29s WALL ( 27 calls) Called by *egterg: h_psi : 447.21s CPU 253.59s WALL ( 3129 calls) s_psi : 18.33s CPU 9.88s WALL ( 3129 calls) g_psi : 0.31s CPU 0.17s WALL ( 2037 calls) cdiaghg : 108.84s CPU 72.27s WALL ( 3090 calls) cegterg:over : 16.40s CPU 10.19s WALL ( 2037 calls) cegterg:upda : 10.31s CPU 6.02s WALL ( 2037 calls) cegterg:last : 3.96s CPU 2.69s WALL ( 1053 calls) cdiaghg:chol : 4.44s CPU 2.90s WALL ( 3090 calls) cdiaghg:inve : 2.54s CPU 1.79s WALL ( 3090 calls) cdiaghg:para : 6.33s CPU 4.36s WALL ( 6180 calls) Called by h_psi: h_psi:vloc : 404.54s CPU 230.10s WALL ( 3129 calls) h_psi:vnl : 42.04s CPU 23.15s WALL ( 3129 calls) add_vuspsi : 22.35s CPU 12.12s WALL ( 3129 calls) General routines calbec : 29.00s CPU 15.77s WALL ( 4182 calls) fft : 1.27s CPU 0.72s WALL ( 852 calls) ffts : 0.22s CPU 0.10s WALL ( 220 calls) fftw : 484.68s CPU 273.01s WALL ( 1031428 calls) interpolate : 0.41s CPU 0.21s WALL ( 220 calls) Parallel routines fft_scatter : 345.30s CPU 194.55s WALL ( 1032500 calls) PWSCF : 12m48.32s CPU 7m29.49s WALL This run was terminated on: 10:54:44 24Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=