Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 43 13 3196 1143 192 Max 86 44 14 3197 1174 196 Sum 3079 1563 471 115079 41749 6981 bravais-lattice index = 14 lattice parameter (alat) = 10.3562 a.u. unit-cell volume = 846.2187 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 10.356224 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.279635 celldm(5)= -0.279635 celldm(6)= -0.440730 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.440730 0.897640 0.000000 ) a(3) = ( -0.279635 -0.448820 0.848743 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.490988 0.589106 ) b(2) = ( 0.000000 1.114033 0.589106 ) b(3) = ( 0.000000 0.000000 1.178213 ) 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 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) Sc 11.00 44.95590 Sc( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.2203650 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4488199 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.7203650 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4488199 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 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 0.2356425), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4712851), wk = 0.0160000 k( 4) = ( 0.0000000 0.2228065 0.1178213), wk = 0.0320000 k( 5) = ( 0.0000000 0.2228065 0.3534638), wk = 0.0320000 k( 6) = ( 0.0000000 0.2228065 0.5891064), wk = 0.0160000 k( 7) = ( 0.0000000 0.4456131 0.2356425), wk = 0.0320000 k( 8) = ( 0.0000000 0.4456131 0.4712851), wk = 0.0320000 k( 9) = ( 0.0000000 0.4456131 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0981975 0.1178213), wk = 0.0320000 k( 11) = ( 0.2000000 0.0981975 0.3534638), wk = 0.0320000 k( 12) = ( 0.2000000 0.0981975 0.5891064), wk = 0.0160000 k( 13) = ( 0.2000000 0.3210040 0.2356425), wk = 0.0320000 k( 14) = ( 0.2000000 0.3210040 0.4712851), wk = 0.0320000 k( 15) = ( 0.2000000 0.3210040 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5438106 0.3534638), wk = 0.0320000 k( 17) = ( 0.2000000 0.5438106 0.5891064), wk = 0.0160000 k( 18) = ( 0.2000000 0.5438106 -0.1178213), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3474156 -0.1178213), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3474156 0.3534638), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3474156 -0.5891064), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1246090 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1246090 0.2356425), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1246090 0.4712851), wk = 0.0320000 k( 25) = ( 0.4000000 0.1963950 0.2356425), wk = 0.0320000 k( 26) = ( 0.4000000 0.1963950 0.4712851), wk = 0.0320000 k( 27) = ( 0.4000000 0.1963950 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4192015 0.3534638), wk = 0.0320000 k( 29) = ( 0.4000000 0.4192015 0.5891064), wk = 0.0160000 k( 30) = ( 0.4000000 0.4192015 -0.1178213), wk = 0.0320000 k( 31) = ( 0.4000000 0.6420081 0.4712851), wk = 0.0320000 k( 32) = ( 0.4000000 0.6420081 0.9425702), wk = 0.0320000 k( 33) = ( 0.4000000 0.6420081 0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2492181 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2492181 0.2356425), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2492181 0.4712851), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0264115 0.1178213), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0264115 0.3534638), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0264115 0.5891064), 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: 115079 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 41749 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 312, 96) NL pseudopotentials 0.59 Mb ( 156, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3197) G-vector shells 0.01 Mb ( 1432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 312, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.73 Mb ( 248, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 79.99455, renormalised to 80.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 18.0 secs total energy = -482.76238894 Ry Harris-Foulkes estimate = -485.18958054 Ry estimated scf accuracy < 3.29520159 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-03, avg # of iterations = 4.2 total cpu time spent up to now is 34.2 secs total energy = -483.17878169 Ry Harris-Foulkes estimate = -485.66316099 Ry estimated scf accuracy < 5.55001771 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-03, avg # of iterations = 2.5 total cpu time spent up to now is 43.0 secs total energy = -483.84832772 Ry Harris-Foulkes estimate = -484.05001125 Ry estimated scf accuracy < 0.79910118 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-04, avg # of iterations = 4.1 total cpu time spent up to now is 57.9 secs total energy = -484.42433215 Ry Harris-Foulkes estimate = -484.50176831 Ry estimated scf accuracy < 0.15384093 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 1.4 total cpu time spent up to now is 66.1 secs total energy = -484.43883466 Ry Harris-Foulkes estimate = -484.44234306 Ry estimated scf accuracy < 0.00853156 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 4.6 total cpu time spent up to now is 83.7 secs total energy = -484.46244242 Ry Harris-Foulkes estimate = -484.46673969 Ry estimated scf accuracy < 0.02329694 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 91.5 secs total energy = -484.45787076 Ry Harris-Foulkes estimate = -484.46263258 Ry estimated scf accuracy < 0.01539719 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.0 total cpu time spent up to now is 103.8 secs total energy = -484.46024616 Ry Harris-Foulkes estimate = -484.46034949 Ry estimated scf accuracy < 0.00124227 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 1.4 total cpu time spent up to now is 112.0 secs total energy = -484.45983247 Ry Harris-Foulkes estimate = -484.46027012 Ry estimated scf accuracy < 0.00094804 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 2.9 total cpu time spent up to now is 121.5 secs total energy = -484.45997443 Ry Harris-Foulkes estimate = -484.46000403 Ry estimated scf accuracy < 0.00005122 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 5.5 total cpu time spent up to now is 141.3 secs total energy = -484.46006986 Ry Harris-Foulkes estimate = -484.46009333 Ry estimated scf accuracy < 0.00009720 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 149.2 secs total energy = -484.46004942 Ry Harris-Foulkes estimate = -484.46007224 Ry estimated scf accuracy < 0.00004542 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-08, avg # of iterations = 4.1 total cpu time spent up to now is 163.7 secs total energy = -484.46006497 Ry Harris-Foulkes estimate = -484.46007070 Ry estimated scf accuracy < 0.00001342 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 1.0 total cpu time spent up to now is 171.6 secs total energy = -484.46006536 Ry Harris-Foulkes estimate = -484.46006619 Ry estimated scf accuracy < 0.00000157 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 5.0 total cpu time spent up to now is 189.6 secs total energy = -484.46006752 Ry Harris-Foulkes estimate = -484.46006794 Ry estimated scf accuracy < 0.00000273 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 197.5 secs total energy = -484.46006737 Ry Harris-Foulkes estimate = -484.46006754 Ry estimated scf accuracy < 0.00000183 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 205.9 secs total energy = -484.46006701 Ry Harris-Foulkes estimate = -484.46006742 Ry estimated scf accuracy < 0.00000109 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 1.1 total cpu time spent up to now is 213.9 secs total energy = -484.46006704 Ry Harris-Foulkes estimate = -484.46006709 Ry estimated scf accuracy < 0.00000021 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 4.1 total cpu time spent up to now is 229.5 secs total energy = -484.46006719 Ry Harris-Foulkes estimate = -484.46006719 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-11, avg # of iterations = 1.1 total cpu time spent up to now is 237.5 secs total energy = -484.46006719 Ry Harris-Foulkes estimate = -484.46006719 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 1.0 total cpu time spent up to now is 245.4 secs total energy = -484.46006719 Ry Harris-Foulkes estimate = -484.46006719 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 1.0 total cpu time spent up to now is 253.3 secs total energy = -484.46006719 Ry Harris-Foulkes estimate = -484.46006719 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 1.0 total cpu time spent up to now is 261.2 secs total energy = -484.46006718 Ry Harris-Foulkes estimate = -484.46006719 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 3.5 total cpu time spent up to now is 273.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5181 PWs) bands (ev): -40.7392 -40.7392 -40.7238 -40.7238 -19.7645 -19.7645 -19.6967 -19.6967 -19.2882 -19.2882 -19.2386 -19.2386 -19.2157 -19.2157 -19.1572 -19.1572 -13.3833 -13.3833 -12.5839 -12.5839 -10.5342 -10.5342 -10.3522 -10.3522 -10.3386 -10.3386 -10.3374 -10.3374 -10.3348 -10.3348 -10.3291 -10.3291 -1.3843 -1.3843 -0.2771 -0.2771 1.0691 1.0691 1.4571 1.4571 1.4735 1.4735 2.2501 2.2501 2.5833 2.5833 2.5971 2.5971 3.0983 3.0983 3.3953 3.3953 3.6203 3.6203 4.0327 4.0327 4.0532 4.0532 4.9421 4.9421 5.9043 5.9043 5.9409 5.9409 5.9413 5.9413 6.2441 6.2441 6.2724 6.2724 6.3039 6.3039 6.7071 6.7071 6.7970 6.7970 6.8065 6.8065 7.4486 7.4486 12.0899 12.0899 12.1348 12.1348 12.1855 12.1855 12.4325 12.4325 12.4484 12.4484 12.6555 12.6555 12.8744 12.8744 12.8852 12.8852 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 0.0000 0.0000 0.0000 0.0000 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 0.2356 ( 5196 PWs) bands (ev): -40.7377 -40.7377 -40.7253 -40.7253 -19.7591 -19.7591 -19.7043 -19.7043 -19.2817 -19.2817 -19.2424 -19.2424 -19.2134 -19.2134 -19.1651 -19.1651 -13.2825 -13.2825 -12.6275 -12.6275 -10.5294 -10.5294 -10.4066 -10.4066 -10.3894 -10.3894 -10.3678 -10.3678 -10.3298 -10.3298 -10.3257 -10.3257 -1.1355 -1.1355 -0.1567 -0.1567 1.2368 1.2368 1.4159 1.4159 1.4539 1.4539 2.3083 2.3083 2.3249 2.3249 2.3562 2.3562 3.2831 3.2831 3.5586 3.5586 3.9329 3.9329 3.9546 3.9546 4.1041 4.1041 4.7153 4.7153 5.7123 5.7123 5.7937 5.7937 6.0283 6.0283 6.0714 6.0714 6.1343 6.1343 6.1682 6.1682 6.7088 6.7088 6.7280 6.7280 6.7990 6.7990 7.2726 7.2726 12.0120 12.0120 12.1230 12.1230 12.1449 12.1449 12.3182 12.3182 12.5550 12.5550 12.5978 12.5978 12.6125 12.6125 13.0644 13.0644 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 0.0000 0.0000 0.0000 0.0000 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 0.4713 ( 5224 PWs) bands (ev): -40.7339 -40.7339 -40.7291 -40.7291 -19.7439 -19.7439 -19.7230 -19.7230 -19.2677 -19.2677 -19.2527 -19.2527 -19.2033 -19.2033 -19.1836 -19.1836 -13.0358 -13.0358 -12.7798 -12.7798 -10.5011 -10.5011 -10.4976 -10.4976 -10.4864 -10.4864 -10.4362 -10.4362 -10.3132 -10.3132 -10.3126 -10.3126 -0.5395 -0.5395 -0.0761 -0.0761 1.3687 1.3687 1.5604 1.5604 1.6657 1.6657 1.7532 1.7532 1.9013 1.9013 2.2087 2.2087 3.7309 3.7309 4.0053 4.0053 4.0817 4.0817 4.2418 4.2418 4.2847 4.2847 4.5581 4.5581 4.8420 4.8420 5.2592 5.2592 5.6952 5.6952 5.8447 5.8447 6.3226 6.3226 6.3667 6.3667 6.5425 6.5425 6.6926 6.6926 6.7487 6.7487 6.9228 6.9228 11.9180 11.9180 11.9988 11.9988 12.2385 12.2385 12.2686 12.2686 12.3681 12.3681 12.4728 12.4728 12.8904 12.8904 13.1265 13.1265 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 0.0000 0.0000 0.0000 0.0000 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 0.2228 0.1178 ( 5194 PWs) bands (ev): -40.7381 -40.7381 -40.7249 -40.7249 -19.7611 -19.7611 -19.7043 -19.7043 -19.2848 -19.2848 -19.2426 -19.2426 -19.2160 -19.2160 -19.1617 -19.1617 -13.2591 -13.2591 -12.6130 -12.6130 -10.6236 -10.6236 -10.3943 -10.3943 -10.3795 -10.3795 -10.3696 -10.3696 -10.3109 -10.3109 -10.3043 -10.3043 -1.1031 -1.1031 -0.3817 -0.3817 1.1326 1.1326 1.5120 1.5120 1.6222 1.6222 2.1147 2.1147 2.4394 2.4394 2.5786 2.5786 3.3122 3.3122 3.5588 3.5588 3.9172 3.9172 4.0925 4.0925 4.1146 4.1146 4.8414 4.8414 5.5672 5.5672 5.7037 5.7037 5.7847 5.7847 5.8215 5.8215 6.0850 6.0850 6.1491 6.1491 6.6073 6.6073 6.9433 6.9433 6.9535 6.9535 7.3327 7.3327 12.1318 12.1318 12.1441 12.1441 12.1669 12.1669 12.4286 12.4286 12.4964 12.4964 12.5955 12.5955 12.8681 12.8681 13.0473 13.0473 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 0.0000 0.0000 0.0000 0.0000 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 0.2228 0.3535 ( 5222 PWs) bands (ev): -40.7356 -40.7356 -40.7273 -40.7273 -19.7518 -19.7518 -19.7166 -19.7166 -19.2793 -19.2793 -19.2423 -19.2423 -19.2148 -19.2148 -19.1720 -19.1720 -13.0972 -13.0972 -12.6920 -12.6920 -10.6405 -10.6405 -10.4892 -10.4892 -10.4413 -10.4413 -10.3480 -10.3480 -10.3414 -10.3414 -10.2899 -10.2899 -0.7493 -0.7493 -0.2018 -0.2018 1.3643 1.3643 1.5369 1.5369 1.6336 1.6336 1.8667 1.8667 2.1947 2.1947 2.4447 2.4447 3.5161 3.5161 3.7592 3.7592 4.0590 4.0590 4.2242 4.2242 4.3701 4.3701 4.4342 4.4342 5.1821 5.1821 5.4718 5.4718 5.6944 5.6944 5.8057 5.8057 5.9691 5.9691 6.2023 6.2023 6.5932 6.5932 6.7642 6.7642 6.8176 6.8176 7.0830 7.0830 12.0210 12.0210 12.0492 12.0492 12.2017 12.2017 12.4189 12.4189 12.4855 12.4855 12.6916 12.6916 12.7542 12.7542 13.1573 13.1573 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 0.0000 0.0000 0.0000 0.0000 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 0.2228 0.5891 ( 5208 PWs) bands (ev): -40.7322 -40.7322 -40.7307 -40.7307 -19.7388 -19.7388 -19.7315 -19.7315 -19.2772 -19.2772 -19.2399 -19.2399 -19.2130 -19.2130 -19.1802 -19.1802 -12.8770 -12.8770 -12.8590 -12.8590 -10.6762 -10.6762 -10.5104 -10.5104 -10.4694 -10.4694 -10.3935 -10.3935 -10.3168 -10.3168 -10.2889 -10.2889 -0.4123 -0.4123 -0.1561 -0.1561 1.4066 1.4066 1.5549 1.5549 1.7243 1.7243 1.8212 1.8212 2.1089 2.1089 2.1182 2.1182 3.8139 3.8139 3.8188 3.8188 4.1506 4.1506 4.1757 4.1757 4.4966 4.4966 4.6262 4.6262 4.8741 4.8741 5.0020 5.0020 5.6623 5.6623 5.6712 5.6712 6.1363 6.1363 6.2756 6.2756 6.5918 6.5918 6.6088 6.6088 6.7139 6.7139 6.8504 6.8504 11.9625 11.9625 11.9887 11.9887 12.3608 12.3608 12.3660 12.3660 12.4091 12.4091 12.5530 12.5530 13.0495 13.0495 13.0672 13.0672 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 0.0000 0.0000 0.0000 0.0000 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 0.4456 0.2356 ( 5204 PWs) bands (ev): -40.7358 -40.7358 -40.7271 -40.7271 -19.7533 -19.7533 -19.7189 -19.7189 -19.2819 -19.2819 -19.2488 -19.2488 -19.2125 -19.2125 -19.1696 -19.1696 -13.0054 -13.0054 -12.6932 -12.6932 -10.7900 -10.7900 -10.4935 -10.4935 -10.4170 -10.4170 -10.4009 -10.4009 -10.2937 -10.2937 -10.2576 -10.2576 -0.6712 -0.6712 -0.4276 -0.4276 1.2561 1.2561 1.6685 1.6685 1.7848 1.7848 1.9687 1.9687 2.3402 2.3402 2.4764 2.4764 3.6078 3.6078 3.8209 3.8209 4.1565 4.1565 4.2686 4.2686 4.3613 4.3613 4.5918 4.5918 4.9937 4.9937 5.1298 5.1298 5.3817 5.3817 5.6613 5.6613 5.9234 5.9234 6.0859 6.0859 6.3910 6.3910 6.7975 6.7975 7.0603 7.0603 7.1726 7.1726 12.0890 12.0890 12.2258 12.2258 12.2340 12.2340 12.4148 12.4148 12.6130 12.6130 12.7082 12.7082 12.9163 12.9163 13.2453 13.2453 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 0.0000 0.0000 0.0000 0.0000 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 0.4456 0.4713 ( 5206 PWs) bands (ev): -40.7344 -40.7344 -40.7285 -40.7285 -19.7484 -19.7484 -19.7252 -19.7252 -19.2836 -19.2836 -19.2406 -19.2406 -19.2170 -19.2170 -19.1725 -19.1725 -12.9101 -12.9101 -12.7489 -12.7489 -10.8277 -10.8277 -10.5013 -10.5013 -10.4530 -10.4530 -10.3616 -10.3616 -10.3232 -10.3232 -10.2581 -10.2581 -0.6405 -0.6405 -0.2052 -0.2052 1.3392 1.3392 1.5294 1.5294 1.8280 1.8280 1.9765 1.9765 2.2557 2.2557 2.5150 2.5150 3.6221 3.6221 3.7322 3.7322 4.0931 4.0931 4.2657 4.2657 4.4319 4.4319 4.6412 4.6412 4.9627 4.9627 5.1992 5.1992 5.3215 5.3215 5.6473 5.6473 5.8804 5.8804 6.0191 6.0191 6.4076 6.4076 6.7344 6.7344 6.9621 6.9621 7.0181 7.0181 12.0153 12.0153 12.1968 12.1968 12.3464 12.3464 12.3738 12.3738 12.5650 12.5650 12.7383 12.7383 12.9827 12.9827 13.1906 13.1906 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 0.0000 0.0000 0.0000 0.0000 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 0.4456 0.0000 ( 5189 PWs) bands (ev): -40.7365 -40.7365 -40.7264 -40.7264 -19.7561 -19.7561 -19.7153 -19.7153 -19.2841 -19.2841 -19.2444 -19.2444 -19.2173 -19.2173 -19.1663 -19.1663 -13.0537 -13.0537 -12.6661 -12.6661 -10.8004 -10.8004 -10.4525 -10.4525 -10.3954 -10.3954 -10.3731 -10.3731 -10.3166 -10.3166 -10.2736 -10.2736 -0.6242 -0.6242 -0.6130 -0.6130 1.2224 1.2224 1.6499 1.6499 1.8018 1.8018 1.8960 1.8960 2.4239 2.4239 2.6338 2.6338 3.5699 3.5699 3.7784 3.7784 3.8942 3.8942 4.2387 4.2387 4.4972 4.4972 4.5438 4.5438 5.1973 5.1973 5.2400 5.2400 5.5080 5.5080 5.5945 5.5945 5.9095 5.9095 6.0056 6.0056 6.4071 6.4071 6.9899 6.9899 7.0139 7.0139 7.1774 7.1774 12.0670 12.0670 12.2242 12.2242 12.2548 12.2548 12.4655 12.4655 12.5647 12.5647 12.5936 12.5936 13.0097 13.0097 13.2062 13.2062 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0982 0.1178 ( 5194 PWs) bands (ev): -40.7381 -40.7381 -40.7249 -40.7249 -19.7611 -19.7611 -19.7043 -19.7043 -19.2848 -19.2848 -19.2426 -19.2426 -19.2160 -19.2160 -19.1617 -19.1617 -13.2591 -13.2591 -12.6130 -12.6130 -10.6236 -10.6236 -10.3943 -10.3943 -10.3795 -10.3795 -10.3696 -10.3696 -10.3109 -10.3109 -10.3043 -10.3043 -1.1031 -1.1031 -0.3817 -0.3817 1.1326 1.1326 1.5120 1.5120 1.6222 1.6222 2.1147 2.1147 2.4394 2.4394 2.5786 2.5786 3.3122 3.3122 3.5588 3.5588 3.9172 3.9172 4.0925 4.0925 4.1146 4.1146 4.8414 4.8414 5.5672 5.5672 5.7037 5.7037 5.7847 5.7847 5.8215 5.8215 6.0850 6.0850 6.1491 6.1491 6.6073 6.6073 6.9433 6.9433 6.9535 6.9535 7.3327 7.3327 12.1318 12.1318 12.1441 12.1441 12.1669 12.1669 12.4286 12.4286 12.4964 12.4964 12.5954 12.5954 12.8681 12.8681 13.0473 13.0473 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0982 0.3535 ( 5222 PWs) bands (ev): -40.7356 -40.7356 -40.7273 -40.7273 -19.7518 -19.7518 -19.7166 -19.7166 -19.2793 -19.2793 -19.2423 -19.2423 -19.2148 -19.2148 -19.1720 -19.1720 -13.0972 -13.0972 -12.6920 -12.6920 -10.6405 -10.6405 -10.4892 -10.4892 -10.4413 -10.4413 -10.3480 -10.3480 -10.3414 -10.3414 -10.2899 -10.2899 -0.7493 -0.7493 -0.2018 -0.2018 1.3642 1.3642 1.5369 1.5369 1.6336 1.6336 1.8667 1.8667 2.1947 2.1947 2.4447 2.4447 3.5161 3.5161 3.7592 3.7592 4.0590 4.0590 4.2242 4.2242 4.3701 4.3701 4.4342 4.4342 5.1821 5.1821 5.4718 5.4718 5.6944 5.6944 5.8057 5.8057 5.9691 5.9691 6.2023 6.2023 6.5932 6.5932 6.7642 6.7642 6.8176 6.8176 7.0830 7.0830 12.0210 12.0210 12.0492 12.0492 12.2017 12.2017 12.4189 12.4189 12.4855 12.4855 12.6916 12.6916 12.7542 12.7542 13.1573 13.1573 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.0982 0.5891 ( 5208 PWs) bands (ev): -40.7322 -40.7322 -40.7307 -40.7307 -19.7388 -19.7388 -19.7315 -19.7315 -19.2772 -19.2772 -19.2399 -19.2399 -19.2130 -19.2130 -19.1802 -19.1802 -12.8770 -12.8770 -12.8590 -12.8590 -10.6762 -10.6762 -10.5104 -10.5104 -10.4694 -10.4694 -10.3935 -10.3935 -10.3168 -10.3168 -10.2888 -10.2888 -0.4123 -0.4123 -0.1561 -0.1561 1.4066 1.4066 1.5549 1.5549 1.7243 1.7243 1.8212 1.8212 2.1089 2.1089 2.1182 2.1182 3.8139 3.8139 3.8188 3.8188 4.1506 4.1506 4.1757 4.1757 4.4966 4.4966 4.6262 4.6262 4.8741 4.8741 5.0020 5.0020 5.6623 5.6623 5.6712 5.6712 6.1363 6.1363 6.2756 6.2756 6.5918 6.5918 6.6088 6.6088 6.7139 6.7139 6.8504 6.8504 11.9625 11.9625 11.9887 11.9887 12.3608 12.3608 12.3660 12.3660 12.4091 12.4091 12.5530 12.5530 13.0495 13.0495 13.0672 13.0672 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3210 0.2356 ( 5189 PWs) bands (ev): -40.7365 -40.7365 -40.7264 -40.7264 -19.7561 -19.7561 -19.7153 -19.7153 -19.2841 -19.2841 -19.2444 -19.2444 -19.2173 -19.2173 -19.1663 -19.1663 -13.0537 -13.0537 -12.6661 -12.6661 -10.8004 -10.8004 -10.4525 -10.4525 -10.3954 -10.3954 -10.3731 -10.3731 -10.3166 -10.3166 -10.2735 -10.2735 -0.6242 -0.6242 -0.6130 -0.6130 1.2224 1.2224 1.6499 1.6499 1.8018 1.8018 1.8960 1.8960 2.4239 2.4239 2.6338 2.6338 3.5699 3.5699 3.7784 3.7784 3.8942 3.8942 4.2387 4.2387 4.4972 4.4972 4.5438 4.5438 5.1973 5.1973 5.2400 5.2400 5.5080 5.5080 5.5945 5.5945 5.9095 5.9095 6.0056 6.0056 6.4071 6.4071 6.9899 6.9899 7.0139 7.0139 7.1774 7.1774 12.0670 12.0670 12.2242 12.2242 12.2548 12.2548 12.4655 12.4655 12.5647 12.5647 12.5936 12.5936 13.0097 13.0097 13.2062 13.2062 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3210 0.4713 ( 5187 PWs) bands (ev): -40.7334 -40.7334 -40.7295 -40.7295 -19.7451 -19.7451 -19.7284 -19.7284 -19.2823 -19.2823 -19.2358 -19.2358 -19.2203 -19.2203 -19.1769 -19.1769 -12.8860 -12.8860 -12.7357 -12.7357 -10.7636 -10.7636 -10.6204 -10.6204 -10.4387 -10.4387 -10.3994 -10.3994 -10.2998 -10.2998 -10.2662 -10.2662 -0.3176 -0.3176 -0.3023 -0.3023 1.4601 1.4601 1.5254 1.5254 1.8182 1.8182 1.8238 1.8238 2.1114 2.1114 2.3850 2.3850 3.5682 3.5682 3.9234 3.9234 3.9617 3.9617 4.1290 4.1290 4.4838 4.4838 4.6444 4.6444 4.7330 4.7330 5.1354 5.1354 5.5766 5.5766 5.7115 5.7115 6.0832 6.0832 6.2299 6.2299 6.4649 6.4649 6.6708 6.6708 6.8005 6.8005 6.9596 6.9596 11.9291 11.9291 12.0121 12.0121 12.3088 12.3088 12.4190 12.4190 12.5859 12.5859 12.7566 12.7566 12.8963 12.8963 13.1302 13.1302 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3210 0.0000 ( 5197 PWs) bands (ev): -40.7377 -40.7377 -40.7253 -40.7253 -19.7602 -19.7602 -19.7099 -19.7099 -19.2865 -19.2865 -19.2475 -19.2475 -19.2148 -19.2148 -19.1614 -19.1614 -13.1266 -13.1266 -12.6513 -12.6513 -10.7927 -10.7927 -10.4121 -10.4121 -10.4089 -10.4089 -10.3283 -10.3283 -10.2861 -10.2861 -10.2758 -10.2758 -0.7820 -0.7820 -0.7764 -0.7764 1.0724 1.0724 1.7944 1.7944 1.8554 1.8554 1.8665 1.8665 2.5887 2.5887 2.5946 2.5946 3.5268 3.5268 3.7135 3.7135 4.1639 4.1639 4.1766 4.1766 4.4074 4.4074 5.0082 5.0082 5.0116 5.0116 5.1098 5.1098 5.2997 5.2997 5.7170 5.7170 6.0224 6.0224 6.0393 6.0393 6.3765 6.3765 7.0740 7.0740 7.0844 7.0844 7.2367 7.2367 12.1763 12.1763 12.2133 12.2133 12.3751 12.3751 12.4722 12.4722 12.4888 12.4888 12.6019 12.6019 13.1946 13.1947 13.2059 13.2059 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5438 0.3535 ( 5206 PWs) bands (ev): -40.7344 -40.7344 -40.7285 -40.7285 -19.7484 -19.7484 -19.7252 -19.7252 -19.2836 -19.2836 -19.2406 -19.2406 -19.2170 -19.2170 -19.1725 -19.1725 -12.9101 -12.9101 -12.7489 -12.7489 -10.8277 -10.8277 -10.5014 -10.5014 -10.4530 -10.4530 -10.3616 -10.3616 -10.3232 -10.3232 -10.2581 -10.2581 -0.6405 -0.6405 -0.2052 -0.2052 1.3392 1.3392 1.5294 1.5294 1.8280 1.8280 1.9765 1.9765 2.2557 2.2557 2.5150 2.5150 3.6221 3.6221 3.7322 3.7322 4.0931 4.0931 4.2657 4.2657 4.4319 4.4319 4.6412 4.6412 4.9627 4.9627 5.1992 5.1992 5.3215 5.3215 5.6473 5.6473 5.8804 5.8804 6.0191 6.0191 6.4076 6.4076 6.7344 6.7344 6.9621 6.9621 7.0181 7.0181 12.0153 12.0153 12.1968 12.1968 12.3464 12.3464 12.3738 12.3738 12.5650 12.5650 12.7383 12.7383 12.9827 12.9827 13.1906 13.1906 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5438 0.5891 ( 5187 PWs) bands (ev): -40.7334 -40.7334 -40.7295 -40.7295 -19.7451 -19.7451 -19.7284 -19.7284 -19.2823 -19.2823 -19.2358 -19.2358 -19.2203 -19.2203 -19.1769 -19.1769 -12.8860 -12.8860 -12.7357 -12.7357 -10.7636 -10.7636 -10.6204 -10.6204 -10.4387 -10.4387 -10.3994 -10.3994 -10.2998 -10.2998 -10.2662 -10.2662 -0.3176 -0.3176 -0.3023 -0.3023 1.4601 1.4601 1.5254 1.5254 1.8182 1.8182 1.8238 1.8238 2.1114 2.1114 2.3850 2.3850 3.5682 3.5682 3.9234 3.9234 3.9617 3.9617 4.1290 4.1290 4.4838 4.4838 4.6444 4.6444 4.7330 4.7330 5.1354 5.1354 5.5766 5.5766 5.7115 5.7115 6.0832 6.0832 6.2299 6.2299 6.4649 6.4649 6.6708 6.6708 6.8005 6.8005 6.9596 6.9596 11.9291 11.9291 12.0121 12.0121 12.3088 12.3088 12.4190 12.4190 12.5859 12.5859 12.7566 12.7566 12.8963 12.8963 13.1302 13.1302 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5438-0.1178 ( 5195 PWs) bands (ev): -40.7356 -40.7356 -40.7273 -40.7273 -19.7525 -19.7525 -19.7210 -19.7210 -19.2851 -19.2851 -19.2496 -19.2496 -19.2092 -19.2092 -19.1674 -19.1674 -12.9559 -12.9559 -12.7601 -12.7601 -10.8694 -10.8694 -10.4360 -10.4360 -10.4305 -10.4305 -10.3507 -10.3507 -10.2734 -10.2734 -10.2654 -10.2654 -0.9080 -0.9080 -0.2800 -0.2800 1.2591 1.2591 1.4615 1.4615 1.9927 1.9927 2.1071 2.1071 2.4852 2.4852 2.5513 2.5513 3.7068 3.7068 3.9681 3.9681 3.9885 3.9885 4.2421 4.2421 4.5480 4.5480 4.8270 4.8270 4.8828 4.8828 4.9389 4.9389 5.4082 5.4082 5.4747 5.4747 5.8856 5.8856 5.9030 5.9030 6.1860 6.1860 6.9053 6.9053 6.9149 6.9149 7.0107 7.0107 12.2020 12.2020 12.2609 12.2609 12.4286 12.4286 12.4487 12.4487 12.5911 12.5911 12.6567 12.6567 13.0831 13.0831 13.2372 13.2372 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3474-0.1178 ( 5222 PWs) bands (ev): -40.7356 -40.7356 -40.7273 -40.7273 -19.7518 -19.7518 -19.7166 -19.7166 -19.2793 -19.2793 -19.2423 -19.2423 -19.2148 -19.2148 -19.1720 -19.1720 -13.0972 -13.0972 -12.6920 -12.6920 -10.6405 -10.6405 -10.4892 -10.4892 -10.4413 -10.4413 -10.3480 -10.3480 -10.3414 -10.3414 -10.2899 -10.2899 -0.7493 -0.7493 -0.2018 -0.2018 1.3643 1.3643 1.5369 1.5369 1.6336 1.6336 1.8667 1.8667 2.1947 2.1947 2.4447 2.4447 3.5161 3.5161 3.7592 3.7592 4.0590 4.0590 4.2242 4.2242 4.3701 4.3701 4.4342 4.4342 5.1821 5.1821 5.4718 5.4718 5.6944 5.6944 5.8057 5.8057 5.9691 5.9691 6.2023 6.2023 6.5932 6.5932 6.7642 6.7642 6.8176 6.8176 7.0830 7.0830 12.0210 12.0210 12.0492 12.0492 12.2017 12.2017 12.4189 12.4189 12.4855 12.4855 12.6916 12.6916 12.7542 12.7542 13.1573 13.1573 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3474 0.3535 ( 5210 PWs) bands (ev): -40.7344 -40.7344 -40.7285 -40.7285 -19.7474 -19.7474 -19.7232 -19.7232 -19.2833 -19.2833 -19.2385 -19.2385 -19.2145 -19.2145 -19.1707 -19.1707 -13.0173 -13.0173 -12.7716 -12.7716 -10.7086 -10.7086 -10.4433 -10.4433 -10.4210 -10.4210 -10.4175 -10.4175 -10.2982 -10.2982 -10.2740 -10.2740 -0.7736 -0.7736 -0.1956 -0.1956 1.3267 1.3267 1.6616 1.6616 1.8089 1.8089 1.8935 1.8935 2.1437 2.1437 2.5460 2.5460 3.7465 3.7465 3.7572 3.7572 3.9498 3.9498 4.3288 4.3288 4.4815 4.4815 4.6700 4.6700 5.0512 5.0512 5.2619 5.2619 5.5215 5.5215 5.7022 5.7022 5.9225 5.9225 6.0240 6.0240 6.3673 6.3673 6.6085 6.6085 6.7548 6.7548 6.9380 6.9380 12.1833 12.1833 12.2489 12.2489 12.2633 12.2633 12.3951 12.3951 12.5991 12.5991 12.7244 12.7244 12.9199 12.9199 13.1516 13.1516 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3474-0.5891 ( 5202 PWs) bands (ev): -40.7334 -40.7334 -40.7296 -40.7296 -19.7435 -19.7435 -19.7285 -19.7285 -19.2837 -19.2837 -19.2429 -19.2429 -19.2085 -19.2085 -19.1711 -19.1711 -12.9173 -12.9173 -12.8698 -12.8698 -10.7488 -10.7488 -10.4826 -10.4826 -10.4059 -10.4059 -10.3414 -10.3414 -10.3072 -10.3072 -10.2857 -10.2857 -0.7771 -0.7771 -0.2043 -0.2043 1.3737 1.3737 1.4542 1.4542 2.0102 2.0102 2.0175 2.0175 2.3868 2.3868 2.4472 2.4472 3.6535 3.6535 3.7803 3.7803 3.9499 3.9499 4.2355 4.2355 4.7308 4.7308 4.9183 4.9183 4.9326 4.9326 5.2293 5.2293 5.4178 5.4178 5.6530 5.6530 5.8294 5.8294 5.8729 5.8729 6.2636 6.2636 6.4815 6.4815 6.7052 6.7052 6.8136 6.8136 12.2289 12.2289 12.3406 12.3406 12.3553 12.3553 12.4768 12.4768 12.5057 12.5057 12.7506 12.7506 12.9898 12.9898 13.1029 13.1029 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1246 0.0000 ( 5196 PWs) bands (ev): -40.7377 -40.7377 -40.7253 -40.7253 -19.7591 -19.7591 -19.7043 -19.7043 -19.2817 -19.2817 -19.2424 -19.2424 -19.2134 -19.2134 -19.1651 -19.1651 -13.2825 -13.2825 -12.6275 -12.6275 -10.5294 -10.5294 -10.4066 -10.4066 -10.3894 -10.3894 -10.3678 -10.3678 -10.3298 -10.3298 -10.3257 -10.3257 -1.1355 -1.1355 -0.1567 -0.1567 1.2368 1.2368 1.4159 1.4159 1.4539 1.4539 2.3083 2.3083 2.3249 2.3249 2.3562 2.3562 3.2831 3.2831 3.5586 3.5586 3.9329 3.9329 3.9546 3.9546 4.1041 4.1041 4.7153 4.7153 5.7123 5.7123 5.7937 5.7937 6.0283 6.0283 6.0714 6.0714 6.1343 6.1343 6.1682 6.1682 6.7088 6.7088 6.7280 6.7280 6.7990 6.7990 7.2726 7.2726 12.0120 12.0120 12.1230 12.1230 12.1449 12.1449 12.3182 12.3182 12.5550 12.5550 12.5978 12.5978 12.6125 12.6125 13.0644 13.0644 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1246 0.2356 ( 5212 PWs) bands (ev): -40.7365 -40.7365 -40.7264 -40.7264 -19.7547 -19.7547 -19.7107 -19.7107 -19.2817 -19.2817 -19.2366 -19.2366 -19.2173 -19.2173 -19.1679 -19.1679 -13.2063 -13.2063 -12.6758 -12.6758 -10.5022 -10.5022 -10.4953 -10.4953 -10.4031 -10.4031 -10.3831 -10.3831 -10.3308 -10.3308 -10.2999 -10.2999 -0.9830 -0.9830 -0.1311 -0.1311 1.3775 1.3775 1.3898 1.3898 1.6250 1.6250 1.9055 1.9055 2.1837 2.1837 2.6003 2.6003 3.4227 3.4227 3.6683 3.6683 3.9009 3.9009 4.1775 4.1775 4.1885 4.1885 4.6193 4.6193 5.4187 5.4187 5.6720 5.6720 5.9686 5.9686 6.0316 6.0316 6.0559 6.0559 6.1073 6.1073 6.4933 6.4933 6.6736 6.6736 6.8577 6.8577 7.0703 7.0703 12.0550 12.0550 12.1013 12.1013 12.1634 12.1634 12.4301 12.4301 12.5275 12.5275 12.6170 12.6170 12.7210 12.7210 13.0358 13.0358 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1246 0.4713 ( 5191 PWs) bands (ev): -40.7334 -40.7334 -40.7295 -40.7295 -19.7430 -19.7430 -19.7256 -19.7256 -19.2806 -19.2806 -19.2301 -19.2301 -19.2202 -19.2202 -19.1737 -19.1737 -13.0189 -13.0189 -12.8158 -12.8158 -10.5737 -10.5737 -10.5295 -10.5295 -10.3978 -10.3978 -10.3631 -10.3631 -10.3420 -10.3420 -10.3154 -10.3154 -0.5999 -0.5999 -0.2343 -0.2343 1.4467 1.4467 1.4659 1.4659 1.7841 1.7841 1.9306 1.9306 2.1197 2.1197 2.3005 2.3005 3.6881 3.6881 3.8873 3.8873 3.9810 3.9810 4.1976 4.1976 4.4832 4.4832 4.7632 4.7632 4.9426 4.9426 5.2768 5.2768 5.7567 5.7567 5.8026 5.8026 6.0479 6.0479 6.2217 6.2217 6.2292 6.2292 6.6074 6.6074 6.6647 6.6647 6.7911 6.7911 12.1061 12.1061 12.1484 12.1484 12.3114 12.3114 12.3977 12.3977 12.4578 12.4578 12.5646 12.5646 12.9447 12.9447 13.1091 13.1091 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1964 0.2356 ( 5204 PWs) bands (ev): -40.7358 -40.7358 -40.7271 -40.7271 -19.7533 -19.7533 -19.7189 -19.7189 -19.2819 -19.2819 -19.2488 -19.2488 -19.2125 -19.2125 -19.1696 -19.1696 -13.0054 -13.0054 -12.6932 -12.6932 -10.7900 -10.7900 -10.4935 -10.4935 -10.4170 -10.4170 -10.4009 -10.4009 -10.2937 -10.2937 -10.2576 -10.2576 -0.6712 -0.6712 -0.4276 -0.4276 1.2561 1.2561 1.6685 1.6685 1.7848 1.7848 1.9687 1.9687 2.3402 2.3402 2.4764 2.4764 3.6078 3.6078 3.8209 3.8209 4.1565 4.1565 4.2686 4.2686 4.3613 4.3613 4.5918 4.5918 4.9937 4.9937 5.1298 5.1298 5.3817 5.3817 5.6613 5.6613 5.9234 5.9234 6.0859 6.0859 6.3910 6.3910 6.7975 6.7975 7.0603 7.0603 7.1726 7.1726 12.0890 12.0890 12.2258 12.2258 12.2340 12.2340 12.4148 12.4148 12.6130 12.6130 12.7082 12.7082 12.9163 12.9163 13.2453 13.2453 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1964 0.4713 ( 5206 PWs) bands (ev): -40.7344 -40.7344 -40.7285 -40.7285 -19.7484 -19.7484 -19.7252 -19.7252 -19.2836 -19.2836 -19.2406 -19.2406 -19.2170 -19.2170 -19.1725 -19.1725 -12.9101 -12.9101 -12.7489 -12.7489 -10.8277 -10.8277 -10.5014 -10.5014 -10.4530 -10.4530 -10.3616 -10.3616 -10.3232 -10.3232 -10.2581 -10.2581 -0.6405 -0.6405 -0.2052 -0.2052 1.3392 1.3392 1.5294 1.5294 1.8280 1.8280 1.9765 1.9765 2.2557 2.2557 2.5150 2.5150 3.6221 3.6221 3.7322 3.7322 4.0931 4.0931 4.2657 4.2657 4.4319 4.4319 4.6412 4.6412 4.9627 4.9627 5.1992 5.1992 5.3215 5.3215 5.6473 5.6473 5.8804 5.8804 6.0191 6.0191 6.4076 6.4076 6.7344 6.7344 6.9621 6.9621 7.0181 7.0181 12.0153 12.0153 12.1968 12.1968 12.3464 12.3464 12.3738 12.3738 12.5650 12.5650 12.7383 12.7383 12.9827 12.9827 13.1906 13.1906 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1964 0.0000 ( 5189 PWs) bands (ev): -40.7365 -40.7365 -40.7264 -40.7264 -19.7561 -19.7561 -19.7153 -19.7153 -19.2841 -19.2841 -19.2444 -19.2444 -19.2173 -19.2173 -19.1663 -19.1663 -13.0537 -13.0537 -12.6661 -12.6661 -10.8004 -10.8004 -10.4525 -10.4525 -10.3954 -10.3954 -10.3731 -10.3731 -10.3166 -10.3166 -10.2735 -10.2735 -0.6242 -0.6242 -0.6130 -0.6130 1.2224 1.2224 1.6499 1.6499 1.8018 1.8018 1.8960 1.8960 2.4239 2.4239 2.6338 2.6338 3.5699 3.5699 3.7784 3.7784 3.8942 3.8942 4.2387 4.2387 4.4972 4.4972 4.5438 4.5438 5.1973 5.1973 5.2400 5.2400 5.5080 5.5080 5.5945 5.5945 5.9095 5.9095 6.0056 6.0056 6.4071 6.4071 6.9899 6.9899 7.0139 7.0139 7.1774 7.1774 12.0670 12.0670 12.2242 12.2242 12.2548 12.2548 12.4655 12.4655 12.5647 12.5647 12.5936 12.5936 13.0097 13.0097 13.2062 13.2062 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4192 0.3535 ( 5206 PWs) bands (ev): -40.7344 -40.7344 -40.7285 -40.7285 -19.7484 -19.7484 -19.7252 -19.7252 -19.2836 -19.2836 -19.2406 -19.2406 -19.2170 -19.2170 -19.1725 -19.1725 -12.9101 -12.9101 -12.7489 -12.7489 -10.8277 -10.8277 -10.5014 -10.5014 -10.4530 -10.4530 -10.3616 -10.3616 -10.3232 -10.3232 -10.2581 -10.2581 -0.6405 -0.6405 -0.2052 -0.2052 1.3392 1.3392 1.5294 1.5294 1.8280 1.8280 1.9765 1.9765 2.2557 2.2557 2.5150 2.5150 3.6221 3.6221 3.7322 3.7322 4.0931 4.0931 4.2657 4.2657 4.4319 4.4319 4.6412 4.6412 4.9627 4.9627 5.1992 5.1992 5.3215 5.3215 5.6473 5.6473 5.8804 5.8804 6.0191 6.0191 6.4076 6.4076 6.7344 6.7344 6.9621 6.9621 7.0181 7.0181 12.0153 12.0153 12.1968 12.1968 12.3464 12.3464 12.3738 12.3738 12.5650 12.5650 12.7383 12.7383 12.9827 12.9827 13.1906 13.1906 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4192 0.5891 ( 5187 PWs) bands (ev): -40.7334 -40.7334 -40.7295 -40.7295 -19.7451 -19.7451 -19.7284 -19.7284 -19.2823 -19.2823 -19.2358 -19.2358 -19.2203 -19.2203 -19.1769 -19.1769 -12.8860 -12.8860 -12.7357 -12.7357 -10.7635 -10.7635 -10.6204 -10.6204 -10.4387 -10.4387 -10.3994 -10.3994 -10.2998 -10.2998 -10.2662 -10.2662 -0.3176 -0.3176 -0.3023 -0.3023 1.4601 1.4601 1.5254 1.5254 1.8182 1.8182 1.8238 1.8238 2.1114 2.1114 2.3850 2.3850 3.5682 3.5682 3.9234 3.9234 3.9617 3.9617 4.1290 4.1290 4.4838 4.4838 4.6444 4.6444 4.7330 4.7330 5.1354 5.1354 5.5766 5.5766 5.7115 5.7115 6.0832 6.0832 6.2299 6.2299 6.4649 6.4649 6.6708 6.6708 6.8005 6.8005 6.9596 6.9596 11.9291 11.9291 12.0121 12.0121 12.3088 12.3088 12.4190 12.4190 12.5859 12.5859 12.7566 12.7566 12.8963 12.8963 13.1302 13.1302 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4192-0.1178 ( 5195 PWs) bands (ev): -40.7356 -40.7356 -40.7273 -40.7273 -19.7525 -19.7525 -19.7210 -19.7210 -19.2851 -19.2851 -19.2496 -19.2496 -19.2092 -19.2092 -19.1674 -19.1674 -12.9559 -12.9559 -12.7601 -12.7601 -10.8694 -10.8694 -10.4360 -10.4360 -10.4305 -10.4305 -10.3507 -10.3507 -10.2734 -10.2734 -10.2653 -10.2653 -0.9080 -0.9080 -0.2800 -0.2800 1.2591 1.2591 1.4615 1.4615 1.9927 1.9927 2.1071 2.1071 2.4852 2.4852 2.5513 2.5513 3.7068 3.7068 3.9681 3.9681 3.9885 3.9885 4.2421 4.2421 4.5480 4.5480 4.8270 4.8270 4.8828 4.8828 4.9389 4.9389 5.4082 5.4082 5.4747 5.4747 5.8856 5.8856 5.9030 5.9030 6.1860 6.1860 6.9053 6.9053 6.9149 6.9149 7.0107 7.0107 12.2020 12.2020 12.2609 12.2609 12.4286 12.4286 12.4487 12.4487 12.5911 12.5911 12.6567 12.6567 13.0831 13.0831 13.2372 13.2372 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6420 0.4713 ( 5208 PWs) bands (ev): -40.7322 -40.7322 -40.7307 -40.7307 -19.7388 -19.7388 -19.7315 -19.7315 -19.2772 -19.2772 -19.2399 -19.2399 -19.2130 -19.2130 -19.1802 -19.1802 -12.8770 -12.8770 -12.8590 -12.8590 -10.6762 -10.6762 -10.5104 -10.5104 -10.4694 -10.4694 -10.3935 -10.3935 -10.3168 -10.3168 -10.2888 -10.2888 -0.4123 -0.4123 -0.1561 -0.1561 1.4066 1.4066 1.5549 1.5549 1.7243 1.7243 1.8212 1.8212 2.1089 2.1089 2.1182 2.1182 3.8139 3.8139 3.8188 3.8188 4.1506 4.1506 4.1757 4.1757 4.4966 4.4966 4.6262 4.6262 4.8741 4.8741 5.0020 5.0020 5.6623 5.6623 5.6712 5.6712 6.1363 6.1363 6.2756 6.2756 6.5918 6.5918 6.6088 6.6088 6.7139 6.7139 6.8504 6.8504 11.9625 11.9625 11.9887 11.9887 12.3608 12.3608 12.3660 12.3660 12.4091 12.4091 12.5530 12.5530 13.0495 13.0495 13.0672 13.0672 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6420 0.9426 ( 5202 PWs) bands (ev): -40.7334 -40.7334 -40.7296 -40.7296 -19.7435 -19.7435 -19.7285 -19.7285 -19.2837 -19.2837 -19.2429 -19.2429 -19.2085 -19.2085 -19.1711 -19.1711 -12.9173 -12.9173 -12.8698 -12.8698 -10.7488 -10.7488 -10.4826 -10.4826 -10.4060 -10.4060 -10.3414 -10.3414 -10.3072 -10.3072 -10.2857 -10.2857 -0.7771 -0.7771 -0.2043 -0.2043 1.3737 1.3737 1.4542 1.4542 2.0102 2.0102 2.0175 2.0175 2.3868 2.3868 2.4472 2.4472 3.6535 3.6535 3.7803 3.7803 3.9499 3.9499 4.2355 4.2355 4.7308 4.7308 4.9183 4.9183 4.9326 4.9326 5.2293 5.2293 5.4178 5.4178 5.6530 5.6530 5.8294 5.8294 5.8729 5.8729 6.2636 6.2636 6.4815 6.4815 6.7052 6.7052 6.8136 6.8136 12.2289 12.2289 12.3406 12.3406 12.3553 12.3553 12.4768 12.4768 12.5057 12.5057 12.7506 12.7506 12.9898 12.9898 13.1029 13.1029 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6420 0.0000 ( 5204 PWs) bands (ev): -40.7338 -40.7338 -40.7291 -40.7291 -19.7452 -19.7452 -19.7278 -19.7278 -19.2793 -19.2793 -19.2606 -19.2606 -19.1919 -19.1919 -19.1718 -19.1718 -12.9388 -12.9388 -12.8795 -12.8795 -10.7532 -10.7532 -10.4577 -10.4577 -10.4555 -10.4555 -10.3695 -10.3695 -10.2444 -10.2444 -10.2398 -10.2398 -0.9360 -0.9360 -0.2796 -0.2796 1.4228 1.4228 1.4467 1.4467 2.1007 2.1007 2.1031 2.1031 2.5537 2.5537 2.5606 2.5606 3.8102 3.8102 3.9175 3.9175 3.9194 3.9194 4.0388 4.0388 4.6452 4.6452 4.9714 4.9714 5.0681 5.0681 5.3218 5.3218 5.3305 5.3305 5.4486 5.4486 5.9044 5.9044 5.9207 5.9207 5.9243 5.9243 6.3620 6.3620 6.6759 6.6759 6.6861 6.6861 12.2798 12.2798 12.3819 12.3819 12.5589 12.5589 12.6124 12.6124 12.6230 12.6230 12.6696 12.6696 12.8521 12.8521 13.1433 13.1441 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2492-0.0000 ( 5224 PWs) bands (ev): -40.7339 -40.7339 -40.7291 -40.7291 -19.7439 -19.7439 -19.7230 -19.7230 -19.2677 -19.2677 -19.2527 -19.2527 -19.2033 -19.2033 -19.1836 -19.1836 -13.0358 -13.0358 -12.7798 -12.7798 -10.5011 -10.5011 -10.4976 -10.4976 -10.4864 -10.4864 -10.4362 -10.4362 -10.3132 -10.3132 -10.3126 -10.3126 -0.5395 -0.5395 -0.0761 -0.0761 1.3687 1.3687 1.5604 1.5604 1.6657 1.6657 1.7532 1.7532 1.9013 1.9013 2.2087 2.2087 3.7309 3.7309 4.0053 4.0053 4.0817 4.0817 4.2418 4.2418 4.2847 4.2847 4.5581 4.5581 4.8420 4.8420 5.2592 5.2592 5.6952 5.6952 5.8447 5.8447 6.3226 6.3226 6.3667 6.3667 6.5425 6.5425 6.6926 6.6926 6.7487 6.7487 6.9228 6.9228 11.9180 11.9180 11.9988 11.9988 12.2385 12.2385 12.2686 12.2686 12.3681 12.3681 12.4728 12.4728 12.8904 12.8904 13.1265 13.1265 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2492 0.2356 ( 5191 PWs) bands (ev): -40.7334 -40.7334 -40.7295 -40.7295 -19.7430 -19.7430 -19.7256 -19.7256 -19.2806 -19.2806 -19.2301 -19.2301 -19.2202 -19.2202 -19.1737 -19.1737 -13.0189 -13.0189 -12.8158 -12.8158 -10.5737 -10.5737 -10.5295 -10.5295 -10.3978 -10.3978 -10.3631 -10.3631 -10.3420 -10.3420 -10.3154 -10.3154 -0.5999 -0.5999 -0.2343 -0.2343 1.4467 1.4467 1.4659 1.4659 1.7841 1.7841 1.9306 1.9306 2.1197 2.1197 2.3005 2.3005 3.6881 3.6881 3.8873 3.8873 3.9810 3.9810 4.1976 4.1976 4.4832 4.4832 4.7632 4.7632 4.9426 4.9426 5.2768 5.2768 5.7567 5.7567 5.8026 5.8026 6.0479 6.0479 6.2217 6.2217 6.2292 6.2292 6.6074 6.6074 6.6647 6.6647 6.7911 6.7911 12.1061 12.1061 12.1484 12.1484 12.3114 12.3114 12.3977 12.3977 12.4578 12.4578 12.5646 12.5646 12.9447 12.9447 13.1091 13.1091 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2492 0.4713 ( 5220 PWs) bands (ev): -40.7322 -40.7322 -40.7307 -40.7307 -19.7395 -19.7395 -19.7320 -19.7320 -19.2808 -19.2808 -19.2511 -19.2511 -19.1972 -19.1972 -19.1718 -19.1718 -12.9700 -12.9700 -12.8948 -12.8948 -10.5827 -10.5827 -10.5161 -10.5161 -10.4511 -10.4511 -10.4018 -10.4018 -10.2839 -10.2839 -10.2452 -10.2452 -0.6403 -0.6403 -0.5043 -0.5043 1.4364 1.4364 1.5855 1.5855 1.9536 1.9536 2.0908 2.0908 2.3354 2.3354 2.6329 2.6329 3.7198 3.7198 3.7521 3.7521 3.8978 3.8978 3.9923 3.9923 4.9396 4.9396 4.9642 4.9642 4.9773 4.9773 5.2810 5.2810 5.7587 5.7587 5.8180 5.8180 5.8352 5.8352 5.8874 5.8874 5.9337 5.9337 6.2373 6.2373 6.4879 6.4879 6.5516 6.5516 12.3924 12.3924 12.4168 12.4168 12.4360 12.4360 12.4672 12.4672 12.6119 12.6119 12.6400 12.6400 13.0447 13.0447 13.0697 13.0697 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0264 0.1178 ( 5222 PWs) bands (ev): -40.7356 -40.7356 -40.7273 -40.7273 -19.7518 -19.7518 -19.7166 -19.7166 -19.2793 -19.2793 -19.2423 -19.2423 -19.2148 -19.2148 -19.1720 -19.1720 -13.0972 -13.0972 -12.6920 -12.6920 -10.6405 -10.6405 -10.4892 -10.4892 -10.4413 -10.4413 -10.3480 -10.3480 -10.3414 -10.3414 -10.2899 -10.2899 -0.7493 -0.7493 -0.2018 -0.2018 1.3642 1.3642 1.5369 1.5369 1.6336 1.6336 1.8667 1.8667 2.1947 2.1947 2.4447 2.4447 3.5161 3.5161 3.7592 3.7592 4.0590 4.0590 4.2242 4.2242 4.3701 4.3701 4.4342 4.4342 5.1821 5.1821 5.4718 5.4718 5.6944 5.6944 5.8057 5.8057 5.9691 5.9691 6.2023 6.2023 6.5932 6.5932 6.7642 6.7642 6.8176 6.8176 7.0830 7.0830 12.0210 12.0210 12.0492 12.0492 12.2017 12.2017 12.4189 12.4189 12.4855 12.4855 12.6916 12.6916 12.7542 12.7542 13.1573 13.1573 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0264 0.3535 ( 5210 PWs) bands (ev): -40.7344 -40.7344 -40.7285 -40.7285 -19.7474 -19.7474 -19.7232 -19.7232 -19.2833 -19.2833 -19.2385 -19.2385 -19.2145 -19.2145 -19.1707 -19.1707 -13.0173 -13.0173 -12.7716 -12.7716 -10.7086 -10.7086 -10.4433 -10.4433 -10.4210 -10.4210 -10.4175 -10.4175 -10.2982 -10.2982 -10.2740 -10.2740 -0.7736 -0.7736 -0.1956 -0.1956 1.3267 1.3267 1.6616 1.6616 1.8089 1.8089 1.8935 1.8935 2.1437 2.1437 2.5460 2.5460 3.7465 3.7465 3.7572 3.7572 3.9498 3.9498 4.3288 4.3288 4.4815 4.4815 4.6700 4.6700 5.0512 5.0512 5.2619 5.2619 5.5215 5.5215 5.7022 5.7022 5.9225 5.9225 6.0240 6.0240 6.3673 6.3673 6.6085 6.6085 6.7548 6.7548 6.9380 6.9380 12.1833 12.1833 12.2489 12.2489 12.2633 12.2633 12.3951 12.3951 12.5991 12.5991 12.7244 12.7244 12.9199 12.9199 13.1516 13.1516 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0264 0.5891 ( 5202 PWs) bands (ev): -40.7334 -40.7334 -40.7296 -40.7296 -19.7435 -19.7435 -19.7285 -19.7285 -19.2837 -19.2837 -19.2429 -19.2429 -19.2085 -19.2085 -19.1711 -19.1711 -12.9173 -12.9173 -12.8698 -12.8698 -10.7488 -10.7488 -10.4826 -10.4826 -10.4060 -10.4060 -10.3415 -10.3415 -10.3072 -10.3072 -10.2857 -10.2857 -0.7771 -0.7771 -0.2043 -0.2043 1.3737 1.3737 1.4542 1.4542 2.0102 2.0102 2.0175 2.0175 2.3868 2.3868 2.4472 2.4472 3.6535 3.6535 3.7803 3.7803 3.9499 3.9499 4.2355 4.2355 4.7308 4.7308 4.9183 4.9183 4.9326 4.9326 5.2293 5.2293 5.4178 5.4178 5.6530 5.6530 5.8294 5.8294 5.8729 5.8729 6.2636 6.2636 6.4815 6.4815 6.7052 6.7052 6.8136 6.8136 12.2289 12.2289 12.3406 12.3406 12.3553 12.3553 12.4768 12.4768 12.5057 12.5057 12.7506 12.7506 12.9898 12.9898 13.1029 13.1029 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 0.0000 0.0000 0.0000 0.0000 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 9.8950 ev ! total energy = -484.46006718 Ry Harris-Foulkes estimate = -484.46006718 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -133.66158616 Ry hartree contribution = 111.76358434 Ry xc contribution = -104.62866147 Ry ewald contribution = -357.93340389 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file ScPO4.save init_run : 3.83s CPU 4.01s WALL ( 1 calls) electrons : 263.46s CPU 266.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.42s CPU 3.52s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 224.88s CPU 227.86s WALL ( 24 calls) sum_band : 35.49s CPU 35.84s WALL ( 24 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 25 calls) v_h : 0.02s CPU 0.01s WALL ( 25 calls) v_xc : 0.14s CPU 0.15s WALL ( 25 calls) newd : 2.78s CPU 2.84s WALL ( 25 calls) mix_rho : 0.11s CPU 0.12s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.77s WALL ( 1911 calls) cegterg : 217.02s CPU 219.60s WALL ( 936 calls) Called by sum_band: sum_band:bec : 5.20s CPU 5.23s WALL ( 936 calls) addusdens : 2.30s CPU 2.31s WALL ( 24 calls) Called by *egterg: h_psi : 133.32s CPU 135.29s WALL ( 3311 calls) s_psi : 12.94s CPU 12.84s WALL ( 3311 calls) g_psi : 0.27s CPU 0.27s WALL ( 2336 calls) cdiaghg : 49.90s CPU 50.55s WALL ( 3272 calls) cegterg:over : 8.40s CPU 8.51s WALL ( 2336 calls) cegterg:upda : 5.94s CPU 5.83s WALL ( 2336 calls) cegterg:last : 2.80s CPU 2.80s WALL ( 978 calls) cdiaghg:chol : 3.01s CPU 3.07s WALL ( 3272 calls) cdiaghg:inve : 2.13s CPU 2.24s WALL ( 3272 calls) cdiaghg:para : 3.92s CPU 3.91s WALL ( 6544 calls) Called by h_psi: h_psi:vloc : 108.58s CPU 110.31s WALL ( 3311 calls) h_psi:vnl : 24.29s CPU 24.52s WALL ( 3311 calls) add_vuspsi : 12.44s CPU 12.55s WALL ( 3311 calls) General routines calbec : 16.34s CPU 16.50s WALL ( 4247 calls) fft : 0.29s CPU 0.31s WALL ( 759 calls) ffts : 0.04s CPU 0.04s WALL ( 196 calls) fftw : 119.41s CPU 121.25s WALL ( 1127556 calls) interpolate : 0.11s CPU 0.13s WALL ( 196 calls) Parallel routines fft_scatter : 43.84s CPU 44.15s WALL ( 1128511 calls) PWSCF : 4m32.90s CPU 4m38.20s WALL This run was terminated on: 21: 3:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=