Program PWSCF v.5.4.0 starts on 20Mar2017 at 16:13:39 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 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 84 22 7215 7215 994 Max 86 86 23 7219 7219 1001 Sum 6053 6053 1613 519671 519671 71769 bravais-lattice index = 14 lattice parameter (alat) = 12.0111 a.u. unit-cell volume = 5376.1809 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.011098 celldm(2)= 1.647105 celldm(3)= 1.920705 celldm(4)= 0.195433 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.647105 0.000000 ) a(3) = ( 0.000000 0.375368 1.883668 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.607126 -0.120985 ) b(3) = ( 0.000000 0.000000 0.530879 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) In 13.00 114.81800 In( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1769597), wk = 0.0555556 k( 3) = ( 0.0000000 0.2023753 -0.0403284), wk = 0.0555556 k( 4) = ( 0.0000000 0.2023753 0.1366313), wk = 0.0555556 k( 5) = ( 0.0000000 0.2023753 -0.2172881), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.1769597), wk = 0.1111111 k( 8) = ( 0.2500000 0.2023753 -0.0403284), wk = 0.1111111 k( 9) = ( 0.2500000 0.2023753 0.1366313), wk = 0.1111111 k( 10) = ( 0.2500000 0.2023753 -0.2172881), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.1769597), wk = 0.0555556 k( 13) = ( -0.5000000 0.2023753 -0.0403284), wk = 0.0555556 k( 14) = ( -0.5000000 0.2023753 0.1366313), wk = 0.0555556 k( 15) = ( -0.5000000 0.2023753 -0.2172881), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 519671 G-vectors FFT dimensions: ( 72, 120, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.50 Mb ( 1840, 196) NL pseudopotentials 12.58 Mb ( 920, 896) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7219) G-vector shells 0.05 Mb ( 7112) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.01 Mb ( 1840, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 5.36 Mb ( 896, 2, 196) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 163.53451, renormalised to 164.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 24.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 115.2 secs total energy = -875.65044652 Ry Harris-Foulkes estimate = -877.87919514 Ry estimated scf accuracy < 2.90575504 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 5.1 total cpu time spent up to now is 192.9 secs total energy = -875.69726221 Ry Harris-Foulkes estimate = -877.66833205 Ry estimated scf accuracy < 4.26091933 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 3.8 total cpu time spent up to now is 260.5 secs total energy = -876.69019433 Ry Harris-Foulkes estimate = -877.04414211 Ry estimated scf accuracy < 1.05778244 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 4.2 total cpu time spent up to now is 328.3 secs total energy = -876.84513883 Ry Harris-Foulkes estimate = -876.89485024 Ry estimated scf accuracy < 0.14931284 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-05, avg # of iterations = 5.9 total cpu time spent up to now is 403.3 secs total energy = -876.85992659 Ry Harris-Foulkes estimate = -876.86688483 Ry estimated scf accuracy < 0.02472133 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 9.0 total cpu time spent up to now is 490.5 secs total energy = -876.86115961 Ry Harris-Foulkes estimate = -876.86502610 Ry estimated scf accuracy < 0.01123722 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 6.3 total cpu time spent up to now is 568.3 secs total energy = -876.86314506 Ry Harris-Foulkes estimate = -876.86382154 Ry estimated scf accuracy < 0.00197446 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 4.0 total cpu time spent up to now is 638.2 secs total energy = -876.86349653 Ry Harris-Foulkes estimate = -876.86362421 Ry estimated scf accuracy < 0.00035214 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 2.6 total cpu time spent up to now is 698.9 secs total energy = -876.86352971 Ry Harris-Foulkes estimate = -876.86355774 Ry estimated scf accuracy < 0.00006767 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 766.8 secs total energy = -876.86354526 Ry Harris-Foulkes estimate = -876.86354836 Ry estimated scf accuracy < 0.00000824 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 847.1 secs total energy = -876.86354825 Ry Harris-Foulkes estimate = -876.86354898 Ry estimated scf accuracy < 0.00000207 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 912.2 secs total energy = -876.86354868 Ry Harris-Foulkes estimate = -876.86354879 Ry estimated scf accuracy < 0.00000030 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 3.0 total cpu time spent up to now is 985.2 secs total energy = -876.86354878 Ry Harris-Foulkes estimate = -876.86354881 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-11, avg # of iterations = 2.7 total cpu time spent up to now is 1045.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 64947 PWs) bands (ev): -15.0765 -15.0765 -15.0321 -15.0321 -14.9312 -14.9312 -14.8812 -14.8812 -14.8669 -14.8669 -14.7925 -14.7925 -14.7912 -14.7912 -14.7215 -14.7215 -14.6345 -14.6345 -14.5632 -14.5632 -14.5251 -14.5251 -14.4170 -14.4170 -8.0082 -8.0082 -8.0079 -8.0079 -7.9426 -7.9426 -7.9426 -7.9426 -7.1779 -7.1779 -7.1771 -7.1771 -7.1091 -7.1091 -7.1090 -7.1090 -7.1019 -7.1019 -7.1018 -7.1018 -4.0207 -4.0207 -4.0009 -4.0009 -3.9151 -3.9151 -3.8987 -3.8987 -3.8247 -3.8247 -3.8229 -3.8229 -3.8099 -3.8099 -3.7511 -3.7511 -3.6837 -3.6837 -3.6766 -3.6766 -3.5871 -3.5871 -3.1472 -3.1472 -2.8715 -2.8715 -2.8661 -2.8661 -2.7927 -2.7927 -2.7436 -2.7436 -2.7001 -2.7001 -2.6726 -2.6726 -2.6276 -2.6276 -2.6034 -2.6034 -2.5040 -2.5040 -2.4677 -2.4677 -2.4568 -2.4568 -2.3746 -2.3746 -2.3554 -2.3554 -2.2795 -2.2795 -2.2681 -2.2681 -2.2271 -2.2271 -2.0704 -2.0704 -1.9679 -1.9679 -1.9471 -1.9471 -1.8207 -1.8207 -1.8015 -1.8015 -1.7050 -1.7050 -1.6591 -1.6591 -1.6554 -1.6554 -1.5955 -1.5955 -1.5834 -1.5834 -1.5209 -1.5209 -1.4770 -1.4770 -1.4202 -1.4202 -1.2847 -1.2847 2.3220 2.3220 2.3302 2.3302 4.8259 4.8259 4.8851 4.8851 4.9542 4.9542 5.1124 5.1124 5.4591 5.4591 5.5470 5.5470 5.7314 5.7314 5.8596 5.8596 5.9573 5.9573 6.0775 6.0775 6.1666 6.1666 6.1958 6.1958 6.2283 6.2283 6.3068 6.3068 6.3421 6.3421 6.4571 6.4571 7.3435 7.3435 7.8953 7.8953 8.0484 8.0484 8.1632 8.1632 8.1794 8.1794 8.3123 8.3123 8.5645 8.5645 8.7166 8.7166 8.7849 8.7849 8.8795 8.8795 8.9986 8.9986 9.2768 9.2768 9.3298 9.3298 9.3481 9.3481 9.3494 9.3494 9.3861 9.3861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1770 ( 64891 PWs) bands (ev): -15.0686 -15.0686 -15.0412 -15.0412 -14.9353 -14.9353 -14.8812 -14.8812 -14.8577 -14.8577 -14.7961 -14.7961 -14.7912 -14.7912 -14.7223 -14.7223 -14.6344 -14.6344 -14.5635 -14.5635 -14.5242 -14.5242 -14.4170 -14.4170 -8.0082 -8.0082 -8.0080 -8.0080 -7.9427 -7.9427 -7.9426 -7.9426 -7.1777 -7.1777 -7.1773 -7.1773 -7.1091 -7.1091 -7.1090 -7.1090 -7.1019 -7.1019 -7.1017 -7.1017 -4.0181 -4.0181 -4.0080 -4.0080 -3.9450 -3.9450 -3.9071 -3.9071 -3.8390 -3.8390 -3.8117 -3.8117 -3.8005 -3.8005 -3.7540 -3.7540 -3.7014 -3.7014 -3.6762 -3.6762 -3.4840 -3.4840 -3.2433 -3.2433 -2.8512 -2.8512 -2.8375 -2.8375 -2.7748 -2.7748 -2.7394 -2.7394 -2.6920 -2.6920 -2.6490 -2.6490 -2.6166 -2.6166 -2.5880 -2.5880 -2.5364 -2.5364 -2.4965 -2.4965 -2.4526 -2.4526 -2.4339 -2.4339 -2.3234 -2.3234 -2.2815 -2.2815 -2.2330 -2.2330 -2.1553 -2.1553 -2.0520 -2.0520 -1.9948 -1.9948 -1.9417 -1.9417 -1.8807 -1.8807 -1.7705 -1.7705 -1.7579 -1.7579 -1.6986 -1.6986 -1.6659 -1.6659 -1.6146 -1.6146 -1.5705 -1.5705 -1.4930 -1.4930 -1.4838 -1.4838 -1.4155 -1.4155 -1.2871 -1.2871 2.3103 2.3103 2.4014 2.4014 4.8161 4.8161 4.9139 4.9139 5.0246 5.0246 5.0716 5.0716 5.4858 5.4858 5.5343 5.5343 5.6627 5.6627 5.9082 5.9082 5.9544 5.9544 5.9935 5.9935 6.0283 6.0283 6.1081 6.1081 6.2008 6.2008 6.2224 6.2224 6.2701 6.2701 6.3993 6.3993 7.6724 7.6724 7.9628 7.9628 8.1846 8.1846 8.2190 8.2190 8.2468 8.2468 8.4278 8.4278 8.7324 8.7324 8.7927 8.7927 8.8626 8.8626 8.8786 8.8786 9.0981 9.0981 9.1344 9.1344 9.2529 9.2529 9.3545 9.3545 9.3763 9.3763 9.3965 9.3965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2024-0.0403 ( 64914 PWs) bands (ev): -15.0642 -15.0642 -15.0391 -15.0391 -14.9346 -14.9346 -14.8895 -14.8895 -14.8646 -14.8646 -14.8155 -14.8155 -14.7649 -14.7649 -14.7298 -14.7298 -14.6176 -14.6176 -14.5683 -14.5683 -14.5258 -14.5258 -14.4191 -14.4191 -8.0082 -8.0082 -8.0079 -8.0079 -7.9427 -7.9427 -7.9425 -7.9425 -7.1778 -7.1778 -7.1773 -7.1773 -7.1092 -7.1092 -7.1089 -7.1089 -7.1019 -7.1019 -7.1018 -7.1018 -4.0298 -4.0298 -4.0059 -4.0059 -3.9132 -3.9132 -3.9011 -3.9011 -3.8866 -3.8866 -3.8092 -3.8092 -3.7509 -3.7509 -3.7451 -3.7451 -3.7163 -3.7163 -3.6155 -3.6155 -3.5307 -3.5307 -3.2738 -3.2738 -2.8701 -2.8701 -2.8459 -2.8459 -2.8155 -2.8155 -2.7534 -2.7534 -2.7230 -2.7230 -2.6591 -2.6591 -2.6140 -2.6140 -2.5429 -2.5429 -2.5041 -2.5041 -2.4836 -2.4836 -2.4483 -2.4483 -2.4049 -2.4049 -2.3275 -2.3275 -2.2822 -2.2822 -2.2495 -2.2495 -2.1824 -2.1824 -2.1141 -2.1141 -1.9787 -1.9787 -1.9421 -1.9421 -1.8552 -1.8552 -1.8130 -1.8130 -1.7273 -1.7273 -1.6819 -1.6819 -1.6288 -1.6288 -1.6145 -1.6145 -1.5739 -1.5739 -1.4875 -1.4875 -1.4575 -1.4575 -1.4212 -1.4212 -1.2806 -1.2806 2.2884 2.2884 2.3966 2.3966 4.8768 4.8768 4.9028 4.9028 4.9223 4.9223 5.0783 5.0783 5.4641 5.4641 5.5179 5.5179 5.7506 5.7506 5.8637 5.8637 5.9709 5.9709 6.0091 6.0091 6.0158 6.0158 6.1493 6.1493 6.2203 6.2203 6.3641 6.3641 6.4023 6.4023 6.4468 6.4468 7.7220 7.7220 7.8880 7.8880 7.9782 7.9782 8.1667 8.1667 8.2209 8.2209 8.3477 8.3477 8.4846 8.4846 8.6189 8.6189 8.7721 8.7721 8.9088 8.9088 8.9525 8.9525 9.0481 9.0481 9.0930 9.0930 9.1920 9.1920 9.3735 9.3735 9.4779 9.4783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2024 0.1366 ( 64955 PWs) bands (ev): -15.0602 -15.0602 -15.0415 -15.0415 -14.9407 -14.9407 -14.8888 -14.8888 -14.8575 -14.8575 -14.8190 -14.8190 -14.7649 -14.7649 -14.7302 -14.7302 -14.6178 -14.6178 -14.5673 -14.5673 -14.5258 -14.5258 -14.4192 -14.4192 -8.0082 -8.0082 -8.0080 -8.0080 -7.9426 -7.9426 -7.9426 -7.9426 -7.1778 -7.1778 -7.1774 -7.1774 -7.1092 -7.1092 -7.1090 -7.1090 -7.1018 -7.1018 -7.1018 -7.1018 -4.0334 -4.0334 -4.0068 -4.0068 -3.9397 -3.9397 -3.9115 -3.9115 -3.8782 -3.8782 -3.8175 -3.8175 -3.7711 -3.7711 -3.7488 -3.7488 -3.6489 -3.6489 -3.6060 -3.6060 -3.5271 -3.5271 -3.3189 -3.3189 -2.8467 -2.8467 -2.8319 -2.8319 -2.7815 -2.7815 -2.7642 -2.7642 -2.6946 -2.6946 -2.6551 -2.6551 -2.6308 -2.6308 -2.5705 -2.5705 -2.4957 -2.4957 -2.4777 -2.4777 -2.4539 -2.4539 -2.3991 -2.3991 -2.3498 -2.3498 -2.3101 -2.3101 -2.2013 -2.2013 -2.1529 -2.1529 -2.0728 -2.0728 -2.0405 -2.0405 -1.9316 -1.9316 -1.8544 -1.8544 -1.8150 -1.8150 -1.7470 -1.7470 -1.6946 -1.6946 -1.6511 -1.6511 -1.6181 -1.6181 -1.5484 -1.5484 -1.5080 -1.5080 -1.4756 -1.4756 -1.4126 -1.4126 -1.2836 -1.2836 2.3386 2.3386 2.3946 2.3946 4.8234 4.8234 4.9692 4.9692 4.9968 4.9968 5.0130 5.0130 5.4890 5.4890 5.5114 5.5114 5.6721 5.6721 5.9286 5.9286 5.9446 5.9446 6.0108 6.0108 6.0475 6.0475 6.1117 6.1117 6.1311 6.1311 6.2214 6.2214 6.3153 6.3153 6.3661 6.3661 7.7234 7.7234 7.9621 7.9621 8.1701 8.1701 8.2185 8.2185 8.2650 8.2650 8.4915 8.4915 8.6457 8.6457 8.8548 8.8548 8.8753 8.8753 8.9022 8.9022 8.9669 8.9669 9.0453 9.0453 9.0606 9.0606 9.2826 9.2826 9.4535 9.4535 9.5547 9.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2024-0.2173 ( 64964 PWs) bands (ev): -15.0581 -15.0581 -15.0435 -15.0435 -14.9431 -14.9431 -14.8879 -14.8879 -14.8555 -14.8555 -14.8187 -14.8187 -14.7651 -14.7651 -14.7306 -14.7306 -14.6184 -14.6184 -14.5675 -14.5675 -14.5254 -14.5254 -14.4191 -14.4191 -8.0081 -8.0081 -8.0080 -8.0080 -7.9427 -7.9427 -7.9425 -7.9425 -7.1777 -7.1777 -7.1774 -7.1774 -7.1092 -7.1092 -7.1089 -7.1089 -7.1019 -7.1019 -7.1017 -7.1017 -4.0200 -4.0200 -4.0158 -4.0158 -3.9433 -3.9433 -3.9112 -3.9112 -3.8856 -3.8856 -3.8168 -3.8168 -3.7776 -3.7776 -3.7451 -3.7451 -3.6782 -3.6782 -3.5660 -3.5660 -3.4974 -3.4974 -3.3538 -3.3538 -2.8589 -2.8589 -2.8246 -2.8246 -2.8028 -2.8028 -2.7380 -2.7380 -2.7041 -2.7041 -2.6570 -2.6570 -2.6069 -2.6069 -2.5498 -2.5498 -2.5331 -2.5331 -2.4842 -2.4842 -2.4531 -2.4531 -2.4100 -2.4100 -2.3167 -2.3167 -2.2917 -2.2917 -2.1999 -2.1999 -2.1454 -2.1454 -2.1133 -2.1133 -1.9840 -1.9840 -1.9272 -1.9272 -1.9066 -1.9066 -1.8459 -1.8459 -1.7586 -1.7586 -1.6786 -1.6786 -1.6565 -1.6565 -1.6182 -1.6182 -1.5588 -1.5588 -1.4863 -1.4863 -1.4582 -1.4582 -1.4149 -1.4149 -1.2834 -1.2834 2.3130 2.3130 2.4250 2.4250 4.8482 4.8482 4.9051 4.9051 4.9902 4.9902 5.0614 5.0614 5.4787 5.4787 5.5162 5.5162 5.6918 5.6918 5.9085 5.9085 5.9515 5.9515 6.0198 6.0198 6.0527 6.0527 6.0840 6.0840 6.0990 6.0990 6.2417 6.2417 6.3212 6.3212 6.3601 6.3601 7.7652 7.7652 8.0695 8.0695 8.1406 8.1406 8.1486 8.1486 8.2132 8.2132 8.3707 8.3707 8.5367 8.5367 8.8689 8.8689 8.9315 8.9315 9.0302 9.0302 9.1092 9.1092 9.1523 9.1523 9.2101 9.2101 9.2591 9.2591 9.3284 9.3284 9.4783 9.4783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 64948 PWs) bands (ev): -15.0569 -15.0569 -15.0259 -15.0259 -14.9180 -14.9180 -14.8800 -14.8800 -14.8611 -14.8611 -14.8076 -14.8076 -14.7551 -14.7551 -14.6838 -14.6838 -14.6432 -14.6432 -14.5820 -14.5820 -14.5662 -14.5662 -14.4618 -14.4618 -8.0078 -8.0078 -8.0075 -8.0075 -7.9427 -7.9427 -7.9424 -7.9424 -7.1771 -7.1771 -7.1765 -7.1765 -7.1090 -7.1090 -7.1086 -7.1086 -7.1018 -7.1018 -7.1013 -7.1013 -4.0734 -4.0734 -3.9988 -3.9988 -3.9652 -3.9652 -3.8848 -3.8848 -3.8705 -3.8705 -3.8369 -3.8369 -3.8212 -3.8212 -3.7715 -3.7715 -3.7277 -3.7277 -3.6384 -3.6384 -3.5190 -3.5190 -3.4046 -3.4046 -2.9137 -2.9137 -2.8924 -2.8924 -2.7853 -2.7853 -2.7327 -2.7327 -2.6961 -2.6961 -2.6573 -2.6573 -2.6223 -2.6223 -2.5964 -2.5964 -2.5395 -2.5395 -2.4678 -2.4678 -2.3682 -2.3682 -2.3217 -2.3217 -2.2868 -2.2868 -2.2105 -2.2105 -2.1491 -2.1491 -2.0801 -2.0801 -2.0234 -2.0234 -1.9481 -1.9481 -1.9001 -1.9001 -1.8374 -1.8374 -1.8055 -1.8055 -1.7271 -1.7271 -1.6845 -1.6845 -1.6534 -1.6534 -1.6223 -1.6223 -1.5532 -1.5532 -1.5218 -1.5218 -1.4856 -1.4856 -1.4249 -1.4249 -1.2946 -1.2946 2.3554 2.3554 2.3620 2.3620 4.9532 4.9532 4.9833 4.9833 5.0695 5.0695 5.1338 5.1338 5.1766 5.1766 5.5154 5.5154 5.7900 5.7900 5.8415 5.8415 5.9498 5.9498 6.0487 6.0487 6.1560 6.1560 6.1812 6.1812 6.2405 6.2405 6.2874 6.2874 6.4012 6.4012 6.4416 6.4416 7.6828 7.6828 7.9471 7.9471 8.0499 8.0499 8.1406 8.1406 8.2960 8.2960 8.3485 8.3485 8.6649 8.6649 8.6761 8.6761 8.8282 8.8282 8.8457 8.8457 8.9428 8.9428 9.2005 9.2005 9.2263 9.2263 9.2433 9.2433 9.4383 9.4383 9.5653 9.5653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1770 ( 64972 PWs) bands (ev): -15.0512 -15.0512 -15.0317 -15.0317 -14.9206 -14.9206 -14.8813 -14.8813 -14.8529 -14.8529 -14.8125 -14.8125 -14.7550 -14.7550 -14.6841 -14.6841 -14.6430 -14.6430 -14.5824 -14.5824 -14.5650 -14.5650 -14.4618 -14.4618 -8.0078 -8.0078 -8.0075 -8.0075 -7.9427 -7.9427 -7.9424 -7.9424 -7.1770 -7.1770 -7.1766 -7.1766 -7.1090 -7.1090 -7.1086 -7.1086 -7.1018 -7.1018 -7.1013 -7.1013 -4.0683 -4.0683 -4.0248 -4.0248 -3.9570 -3.9570 -3.9131 -3.9131 -3.8787 -3.8787 -3.8456 -3.8456 -3.8180 -3.8180 -3.7690 -3.7690 -3.7121 -3.7121 -3.5947 -3.5947 -3.5177 -3.5177 -3.4181 -3.4181 -2.8883 -2.8883 -2.8722 -2.8722 -2.7937 -2.7937 -2.7303 -2.7303 -2.7045 -2.7045 -2.6778 -2.6778 -2.6056 -2.6056 -2.5690 -2.5690 -2.5444 -2.5444 -2.4637 -2.4637 -2.3867 -2.3867 -2.3361 -2.3361 -2.2823 -2.2823 -2.2067 -2.2067 -2.1399 -2.1399 -2.0650 -2.0650 -2.0195 -2.0195 -1.9457 -1.9457 -1.9133 -1.9133 -1.8512 -1.8512 -1.7985 -1.7985 -1.7405 -1.7405 -1.6988 -1.6988 -1.6782 -1.6782 -1.6157 -1.6157 -1.5549 -1.5549 -1.5281 -1.5281 -1.4795 -1.4795 -1.4268 -1.4268 -1.2946 -1.2946 2.3635 2.3635 2.4053 2.4053 4.9689 4.9689 5.0406 5.0406 5.0616 5.0616 5.1176 5.1176 5.2066 5.2066 5.3696 5.3696 5.8169 5.8169 5.8722 5.8722 5.9171 5.9171 6.0132 6.0132 6.1093 6.1093 6.1420 6.1420 6.1827 6.1827 6.2571 6.2571 6.3365 6.3365 6.4096 6.4096 7.7410 7.7410 7.9555 7.9555 8.0794 8.0794 8.2647 8.2647 8.3437 8.3437 8.4979 8.4979 8.5853 8.5853 8.8243 8.8243 8.8732 8.8732 8.9643 8.9643 9.1954 9.1954 9.2867 9.2867 9.3690 9.3690 9.4177 9.4177 9.4848 9.4848 9.6023 9.6023 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 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-2.3958 -2.3170 -2.3170 -2.2580 -2.2580 -2.2309 -2.2309 -2.1424 -2.1424 -2.0964 -2.0964 -2.0345 -2.0345 -1.9484 -1.9484 -1.9022 -1.9022 -1.8586 -1.8586 -1.8135 -1.8135 -1.7470 -1.7470 -1.7167 -1.7167 -1.6609 -1.6609 -1.5923 -1.5923 -1.5459 -1.5459 -1.4922 -1.4922 -1.4713 -1.4713 -1.4163 -1.4163 -1.2985 -1.2985 2.3570 2.3570 2.3914 2.3914 4.9883 4.9883 5.0173 5.0173 5.0364 5.0364 5.0985 5.0985 5.2083 5.2083 5.3920 5.3920 5.8131 5.8131 5.8342 5.8342 5.9800 5.9800 6.0033 6.0033 6.0945 6.0945 6.2278 6.2278 6.2915 6.2915 6.3342 6.3342 6.4034 6.4034 6.4350 6.4350 7.7217 7.7217 7.8798 7.8798 8.0058 8.0058 8.1386 8.1386 8.3864 8.3864 8.4674 8.4674 8.5164 8.5164 8.6753 8.6753 8.7561 8.7561 8.9273 8.9273 9.0745 9.0745 9.1082 9.1082 9.1474 9.1474 9.3106 9.3106 9.3454 9.3454 9.4539 9.4539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-2.2665 -2.2415 -2.2415 -2.1363 -2.1363 -2.0700 -2.0700 -2.0249 -2.0249 -1.9767 -1.9767 -1.9137 -1.9137 -1.8605 -1.8605 -1.7994 -1.7994 -1.7572 -1.7572 -1.7192 -1.7192 -1.6660 -1.6660 -1.5925 -1.5925 -1.5565 -1.5565 -1.5035 -1.5035 -1.4740 -1.4740 -1.4167 -1.4167 -1.3007 -1.3007 2.3828 2.3828 2.4117 2.4117 4.9391 4.9391 5.0031 5.0031 5.0734 5.0734 5.0889 5.0889 5.2720 5.2720 5.4270 5.4270 5.7367 5.7367 5.7876 5.7876 5.9526 5.9526 5.9914 5.9914 6.1270 6.1270 6.1612 6.1612 6.2355 6.2355 6.2756 6.2756 6.3329 6.3329 6.4119 6.4119 7.7999 7.7999 7.9112 7.9112 8.0207 8.0207 8.1850 8.1850 8.4606 8.4606 8.5464 8.5464 8.6054 8.6054 8.8144 8.8144 8.9103 8.9103 9.0272 9.0272 9.1102 9.1102 9.2114 9.2114 9.2736 9.2736 9.3821 9.3822 9.4899 9.4899 9.5536 9.5536 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 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-2.1302 -2.0990 -2.0990 -2.0236 -2.0236 -1.9535 -1.9535 -1.9162 -1.9162 -1.8649 -1.8649 -1.8251 -1.8251 -1.7707 -1.7707 -1.7045 -1.7045 -1.6559 -1.6559 -1.5960 -1.5960 -1.5602 -1.5602 -1.4890 -1.4890 -1.4739 -1.4739 -1.4171 -1.4171 -1.2997 -1.2997 2.3763 2.3763 2.4196 2.4196 4.9623 4.9623 5.0166 5.0166 5.0447 5.0447 5.0963 5.0963 5.2978 5.2978 5.3583 5.3583 5.7016 5.7016 5.8543 5.8543 5.9254 5.9254 6.0249 6.0249 6.1489 6.1489 6.1824 6.1824 6.2406 6.2406 6.2726 6.2726 6.3164 6.3164 6.3815 6.3815 7.7015 7.7015 7.9335 7.9335 7.9996 7.9996 8.2135 8.2135 8.3738 8.3738 8.5126 8.5126 8.7075 8.7075 8.8047 8.8047 8.9615 8.9615 9.0729 9.0729 9.1503 9.1503 9.2752 9.2752 9.3569 9.3569 9.3729 9.3729 9.4131 9.4131 9.5720 9.5720 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 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-1.9110 -1.9110 -1.9110 -1.8315 -1.8315 -1.8315 -1.8315 -1.7316 -1.7316 -1.7316 -1.7316 -1.6594 -1.6594 -1.6594 -1.6594 -1.6079 -1.6079 -1.6079 -1.6079 -1.5454 -1.5454 -1.5454 -1.5454 -1.4160 -1.4160 -1.4160 -1.4160 2.3886 2.3886 2.3886 2.3886 5.1015 5.1015 5.1015 5.1015 5.1739 5.1739 5.1739 5.1739 5.2066 5.2066 5.2066 5.2066 5.8940 5.8940 5.8940 5.8940 5.9754 5.9754 5.9754 5.9754 6.1069 6.1069 6.1069 6.1069 6.2858 6.2858 6.2858 6.2858 6.4165 6.4165 6.4165 6.4165 7.8167 7.8167 7.8167 7.8167 8.1709 8.1709 8.1709 8.1709 8.4408 8.4408 8.4408 8.4408 8.6779 8.6779 8.6779 8.6779 8.9558 8.9558 8.9558 8.9558 9.1698 9.1698 9.1698 9.1698 9.2819 9.2819 9.2819 9.2819 9.4292 9.4292 9.4292 9.4292 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1770 ( 64982 PWs) bands (ev): -15.0268 -15.0268 -15.0268 -15.0268 -14.8917 -14.8917 -14.8917 -14.8917 -14.8415 -14.8415 -14.8415 -14.8415 -14.6627 -14.6627 -14.6627 -14.6627 -14.6404 -14.6404 -14.6404 -14.6404 -14.5619 -14.5619 -14.5619 -14.5619 -8.0073 -8.0073 -8.0073 -8.0073 -7.9425 -7.9425 -7.9425 -7.9425 -7.1761 -7.1761 -7.1761 -7.1761 -7.1086 -7.1086 -7.1086 -7.1086 -7.1013 -7.1013 -7.1013 -7.1013 -4.0641 -4.0641 -4.0584 -4.0584 -3.9430 -3.9430 -3.9429 -3.9429 -3.8842 -3.8842 -3.8749 -3.8749 -3.7902 -3.7902 -3.7896 -3.7896 -3.7020 -3.7020 -3.7013 -3.7013 -3.5541 -3.5541 -3.5536 -3.5536 -2.8836 -2.8836 -2.8529 -2.8529 -2.7996 -2.7996 -2.7596 -2.7596 -2.7111 -2.7111 -2.7091 -2.7091 -2.6130 -2.6130 -2.5941 -2.5941 -2.5027 -2.5027 -2.4942 -2.4942 -2.3308 -2.3308 -2.3000 -2.3000 -2.1935 -2.1935 -2.1306 -2.1306 -2.0390 -2.0390 -2.0096 -2.0096 -1.9073 -1.9073 -1.9030 -1.9030 -1.8208 -1.8208 -1.8166 -1.8166 -1.7399 -1.7399 -1.7394 -1.7394 -1.6588 -1.6588 -1.6465 -1.6465 -1.6146 -1.6146 -1.6070 -1.6070 -1.5608 -1.5608 -1.5503 -1.5503 -1.4207 -1.4207 -1.4180 -1.4180 2.4109 2.4109 2.4114 2.4114 5.1224 5.1224 5.1236 5.1236 5.1485 5.1485 5.1516 5.1516 5.1987 5.1987 5.2052 5.2052 5.8690 5.8690 5.8819 5.8819 5.9915 5.9915 5.9963 5.9963 6.0969 6.0969 6.1034 6.1034 6.2215 6.2215 6.2220 6.2220 6.3469 6.3469 6.3700 6.3700 7.7411 7.7411 7.7476 7.7476 8.2573 8.2573 8.2573 8.2573 8.5612 8.5612 8.5636 8.5636 8.7021 8.7021 8.7082 8.7082 9.0720 9.0720 9.0794 9.0794 9.2582 9.2582 9.2592 9.2592 9.3668 9.3668 9.3735 9.3735 9.4698 9.4698 9.4754 9.4754 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2024-0.0403 ( 65012 PWs) bands (ev): -15.0238 -15.0238 -15.0238 -15.0238 -14.8994 -14.8994 -14.8994 -14.8994 -14.8376 -14.8376 -14.8376 -14.8376 -14.6625 -14.6625 -14.6625 -14.6625 -14.6397 -14.6397 -14.6397 -14.6397 -14.5619 -14.5619 -14.5619 -14.5619 -8.0073 -8.0073 -8.0073 -8.0073 -7.9425 -7.9425 -7.9425 -7.9425 -7.1761 -7.1761 -7.1761 -7.1761 -7.1086 -7.1086 -7.1086 -7.1086 -7.1013 -7.1013 -7.1013 -7.1013 -4.0701 -4.0701 -4.0673 -4.0673 -3.9225 -3.9225 -3.9052 -3.9052 -3.8638 -3.8638 -3.8631 -3.8631 -3.8185 -3.8185 -3.7884 -3.7884 -3.6994 -3.6994 -3.6957 -3.6957 -3.5741 -3.5741 -3.5714 -3.5714 -2.9033 -2.9033 -2.8850 -2.8850 -2.8037 -2.8037 -2.7954 -2.7954 -2.7224 -2.7224 -2.6964 -2.6964 -2.6063 -2.6063 -2.5989 -2.5989 -2.5094 -2.5094 -2.4460 -2.4460 -2.3756 -2.3756 -2.3295 -2.3295 -2.1547 -2.1547 -2.0882 -2.0882 -2.0118 -2.0118 -1.9873 -1.9873 -1.9326 -1.9326 -1.9159 -1.9159 -1.8363 -1.8363 -1.8244 -1.8244 -1.7415 -1.7415 -1.7373 -1.7373 -1.6748 -1.6748 -1.6552 -1.6552 -1.5892 -1.5892 -1.5747 -1.5747 -1.5505 -1.5505 -1.5500 -1.5500 -1.4209 -1.4209 -1.4183 -1.4183 2.3987 2.3987 2.4024 2.4024 5.1056 5.1056 5.1108 5.1108 5.1382 5.1382 5.1439 5.1439 5.2002 5.2002 5.2024 5.2024 5.8975 5.8975 5.9030 5.9030 6.0067 6.0067 6.0216 6.0216 6.1521 6.1521 6.1535 6.1535 6.2527 6.2527 6.2610 6.2610 6.3905 6.3905 6.3951 6.3951 7.7787 7.7787 7.7854 7.7854 8.2151 8.2151 8.2178 8.2178 8.5481 8.5481 8.5534 8.5534 8.7025 8.7025 8.7145 8.7145 8.9086 8.9086 8.9215 8.9215 9.1057 9.1057 9.1185 9.1185 9.2518 9.2518 9.2683 9.2683 9.3572 9.3572 9.3604 9.3605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2024 0.1366 ( 64970 PWs) bands (ev): -15.0238 -15.0238 -15.0238 -15.0238 -14.8964 -14.8964 -14.8964 -14.8964 -14.8419 -14.8419 -14.8419 -14.8419 -14.6614 -14.6614 -14.6614 -14.6614 -14.6397 -14.6397 -14.6397 -14.6397 -14.5619 -14.5619 -14.5619 -14.5619 -8.0073 -8.0073 -8.0073 -8.0073 -7.9425 -7.9425 -7.9425 -7.9425 -7.1761 -7.1761 -7.1761 -7.1761 -7.1086 -7.1086 -7.1086 -7.1086 -7.1013 -7.1013 -7.1013 -7.1013 -4.0761 -4.0761 -4.0693 -4.0693 -3.9524 -3.9524 -3.9289 -3.9289 -3.8655 -3.8655 -3.8402 -3.8402 -3.8060 -3.8060 -3.7803 -3.7803 -3.6821 -3.6821 -3.6708 -3.6708 -3.5899 -3.5899 -3.5894 -3.5894 -2.8982 -2.8982 -2.8467 -2.8467 -2.7889 -2.7889 -2.7758 -2.7758 -2.7610 -2.7610 -2.7078 -2.7078 -2.6267 -2.6267 -2.5844 -2.5844 -2.4778 -2.4778 -2.4468 -2.4468 -2.3526 -2.3526 -2.3251 -2.3251 -2.1904 -2.1904 -2.1223 -2.1223 -2.0423 -2.0423 -1.9995 -1.9995 -1.9034 -1.9034 -1.8949 -1.8949 -1.8006 -1.8006 -1.7930 -1.7930 -1.7558 -1.7558 -1.7435 -1.7435 -1.6849 -1.6849 -1.6662 -1.6662 -1.6015 -1.6015 -1.6005 -1.6005 -1.5538 -1.5538 -1.5460 -1.5460 -1.4235 -1.4235 -1.4228 -1.4228 2.4189 2.4189 2.4234 2.4234 5.0398 5.0398 5.0427 5.0427 5.1727 5.1727 5.1797 5.1797 5.2506 5.2506 5.2564 5.2564 5.8826 5.8826 5.8864 5.8864 5.9552 5.9552 5.9567 5.9567 6.1047 6.1047 6.1224 6.1224 6.2084 6.2084 6.2583 6.2583 6.3480 6.3480 6.3929 6.3929 7.8116 7.8116 7.8325 7.8325 8.2100 8.2100 8.2182 8.2182 8.6193 8.6193 8.6268 8.6268 8.8103 8.8103 8.8259 8.8259 9.1202 9.1202 9.1279 9.1279 9.2114 9.2114 9.2201 9.2201 9.2788 9.2788 9.2895 9.2896 9.3212 9.3212 9.3377 9.3377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2024-0.2173 ( 64958 PWs) bands (ev): -15.0238 -15.0238 -15.0238 -15.0238 -14.8963 -14.8963 -14.8963 -14.8963 -14.8420 -14.8420 -14.8420 -14.8420 -14.6612 -14.6612 -14.6612 -14.6612 -14.6397 -14.6397 -14.6397 -14.6397 -14.5620 -14.5620 -14.5620 -14.5620 -8.0073 -8.0073 -8.0073 -8.0073 -7.9425 -7.9425 -7.9425 -7.9425 -7.1761 -7.1761 -7.1761 -7.1761 -7.1086 -7.1086 -7.1086 -7.1086 -7.1013 -7.1013 -7.1013 -7.1013 -4.0747 -4.0747 -4.0704 -4.0704 -3.9586 -3.9586 -3.9277 -3.9277 -3.8661 -3.8661 -3.8398 -3.8398 -3.8046 -3.8046 -3.7853 -3.7853 -3.6906 -3.6906 -3.6597 -3.6597 -3.5920 -3.5920 -3.5764 -3.5764 -2.8809 -2.8809 -2.8770 -2.8770 -2.7880 -2.7880 -2.7858 -2.7858 -2.7193 -2.7193 -2.7116 -2.7116 -2.6201 -2.6201 -2.6070 -2.6070 -2.4788 -2.4788 -2.4438 -2.4438 -2.3764 -2.3764 -2.3282 -2.3282 -2.1413 -2.1413 -2.1324 -2.1324 -2.0407 -2.0407 -2.0160 -2.0160 -1.9190 -1.9190 -1.8852 -1.8852 -1.8157 -1.8157 -1.8112 -1.8112 -1.7657 -1.7657 -1.7225 -1.7225 -1.6824 -1.6824 -1.6472 -1.6472 -1.5986 -1.5986 -1.5968 -1.5968 -1.5532 -1.5532 -1.5523 -1.5523 -1.4268 -1.4268 -1.4172 -1.4172 2.4195 2.4195 2.4233 2.4233 5.0458 5.0458 5.0539 5.0539 5.1660 5.1660 5.1744 5.1744 5.2444 5.2444 5.2476 5.2476 5.8836 5.8836 5.8840 5.8840 5.9620 5.9620 5.9673 5.9673 6.1396 6.1396 6.1751 6.1751 6.1996 6.1996 6.2493 6.2493 6.3090 6.3090 6.3709 6.3709 7.7690 7.7690 7.7715 7.7715 8.1697 8.1697 8.1712 8.1712 8.6677 8.6677 8.6851 8.6851 8.8133 8.8133 8.8287 8.8287 9.0521 9.0521 9.0588 9.0588 9.1771 9.1771 9.1790 9.1790 9.3554 9.3554 9.3586 9.3586 9.4630 9.4630 9.4725 9.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9243 ev ! total energy = -876.86354880 Ry Harris-Foulkes estimate = -876.86354880 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -192.92035928 Ry hartree contribution = 164.26239000 Ry xc contribution = -237.21779363 Ry ewald contribution = -610.98778590 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Cs6InAs3.save init_run : 28.75s CPU 22.45s WALL ( 1 calls) electrons : 1286.65s CPU 1021.09s WALL ( 1 calls) Called by init_run: wfcinit : 24.41s CPU 18.96s WALL ( 1 calls) potinit : 0.42s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 1003.40s CPU 865.15s WALL ( 14 calls) sum_band : 251.12s CPU 128.78s WALL ( 14 calls) v_of_rho : 0.84s CPU 0.42s WALL ( 15 calls) v_h : 0.08s CPU 0.04s WALL ( 15 calls) v_xc : 0.76s CPU 0.38s WALL ( 15 calls) newd : 32.22s CPU 27.64s WALL ( 15 calls) mix_rho : 0.68s CPU 0.34s WALL ( 14 calls) Called by c_bands: init_us_2 : 7.90s CPU 4.17s WALL ( 435 calls) cegterg : 864.89s CPU 786.33s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.08s CPU 1.59s WALL ( 210 calls) addusdens : 3.69s CPU 2.37s WALL ( 14 calls) Called by *egterg: h_psi : 589.74s CPU 505.00s WALL ( 1147 calls) s_psi : 52.18s CPU 52.17s WALL ( 1147 calls) g_psi : 1.09s CPU 1.18s WALL ( 922 calls) cdiaghg : 123.65s CPU 124.17s WALL ( 1132 calls) cegterg:over : 41.49s CPU 41.43s WALL ( 922 calls) cegterg:upda : 40.25s CPU 40.27s WALL ( 922 calls) cegterg:last : 12.58s CPU 12.56s WALL ( 210 calls) cdiaghg:chol : 4.36s CPU 4.37s WALL ( 1132 calls) cdiaghg:inve : 3.50s CPU 3.56s WALL ( 1132 calls) cdiaghg:para : 8.07s CPU 8.31s WALL ( 2264 calls) Called by h_psi: h_psi:vloc : 448.27s CPU 363.40s WALL ( 1147 calls) h_psi:vnl : 138.70s CPU 138.88s WALL ( 1147 calls) add_vuspsi : 73.70s CPU 73.87s WALL ( 1147 calls) General routines calbec : 133.66s CPU 99.96s WALL ( 1357 calls) fft : 2.17s CPU 1.12s WALL ( 281 calls) fftw : 597.27s CPU 433.88s WALL ( 527008 calls) Parallel routines fft_scatter : 371.18s CPU 314.14s WALL ( 527289 calls) PWSCF : 22m36.68s CPU 18m10.53s WALL This run was terminated on: 16:31:50 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=