Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:29 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 92 46 14 3511 1256 209 Max 93 47 15 3513 1286 212 Sum 3313 1691 513 126413 45731 7575 bravais-lattice index = 14 lattice parameter (alat) = 10.6659 a.u. unit-cell volume = 928.7654 (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)= 10.665858 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.293281 celldm(5)= -0.293281 celldm(6)= -0.413439 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.413439 0.910532 0.000000 ) a(3) = ( -0.293281 -0.455266 0.840666 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.454063 0.594766 ) b(2) = ( 0.000000 1.098259 0.594766 ) b(3) = ( 0.000000 0.000000 1.189533 ) 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 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. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Sc 11.00 44.95590 Sc( 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 =( 0.2067194 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4552659 ) ( 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 =( 0.7067194 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4552659 ) ( 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 0.2379066), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4758132), wk = 0.0160000 k( 4) = ( 0.0000000 0.2196518 0.1189533), wk = 0.0320000 k( 5) = ( 0.0000000 0.2196518 0.3568599), wk = 0.0320000 k( 6) = ( 0.0000000 0.2196518 0.5947665), wk = 0.0160000 k( 7) = ( 0.0000000 0.4393037 0.2379066), wk = 0.0320000 k( 8) = ( 0.0000000 0.4393037 0.4758132), wk = 0.0320000 k( 9) = ( 0.0000000 0.4393037 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0908126 0.1189533), wk = 0.0320000 k( 11) = ( 0.2000000 0.0908126 0.3568599), wk = 0.0320000 k( 12) = ( 0.2000000 0.0908126 0.5947665), wk = 0.0160000 k( 13) = ( 0.2000000 0.3104644 0.2379066), wk = 0.0320000 k( 14) = ( 0.2000000 0.3104644 0.4758132), wk = 0.0320000 k( 15) = ( 0.2000000 0.3104644 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5301163 0.3568599), wk = 0.0320000 k( 17) = ( 0.2000000 0.5301163 0.5947665), wk = 0.0160000 k( 18) = ( 0.2000000 0.5301163 -0.1189533), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3484911 -0.1189533), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3484911 0.3568599), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3484911 -0.5947665), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1288392 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1288392 0.2379066), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1288392 0.4758132), wk = 0.0320000 k( 25) = ( 0.4000000 0.1816252 0.2379066), wk = 0.0320000 k( 26) = ( 0.4000000 0.1816252 0.4758132), wk = 0.0320000 k( 27) = ( 0.4000000 0.1816252 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4012770 0.3568599), wk = 0.0320000 k( 29) = ( 0.4000000 0.4012770 0.5947665), wk = 0.0160000 k( 30) = ( 0.4000000 0.4012770 -0.1189533), wk = 0.0320000 k( 31) = ( 0.4000000 0.6209289 0.4758132), wk = 0.0320000 k( 32) = ( 0.4000000 0.6209289 0.9516264), wk = 0.0320000 k( 33) = ( 0.4000000 0.6209289 0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2576785 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2576785 0.2379066), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2576785 0.4758132), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0380266 0.1189533), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0380266 0.3568599), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0380266 0.5947665), 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: 126413 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 45731 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 330, 96) NL pseudopotentials 0.52 Mb ( 165, 208) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3512) G-vector shells 0.01 Mb ( 1605) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 330, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.61 Mb ( 208, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 79.99441, renormalised to 80.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 58.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 15.7 secs total energy = -494.10058281 Ry Harris-Foulkes estimate = -497.35976346 Ry estimated scf accuracy < 4.27802619 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 4.9 total cpu time spent up to now is 34.1 secs total energy = -495.13028450 Ry Harris-Foulkes estimate = -498.43127774 Ry estimated scf accuracy < 7.45930118 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 3.2 total cpu time spent up to now is 44.1 secs total energy = -495.65636671 Ry Harris-Foulkes estimate = -495.91082841 Ry estimated scf accuracy < 1.27552594 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 4.4 total cpu time spent up to now is 60.1 secs total energy = -496.60590314 Ry Harris-Foulkes estimate = -496.70445594 Ry estimated scf accuracy < 0.17840726 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 3.9 total cpu time spent up to now is 71.6 secs total energy = -496.64375149 Ry Harris-Foulkes estimate = -496.64368177 Ry estimated scf accuracy < 0.00109991 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.37E-06, avg # of iterations = 14.1 total cpu time spent up to now is 103.3 secs total energy = -496.65954772 Ry Harris-Foulkes estimate = -496.67052717 Ry estimated scf accuracy < 0.04200141 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 6.4 total cpu time spent up to now is 126.9 secs total energy = -496.65869206 Ry Harris-Foulkes estimate = -496.66169856 Ry estimated scf accuracy < 0.00917398 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 5.1 total cpu time spent up to now is 145.0 secs total energy = -496.65913093 Ry Harris-Foulkes estimate = -496.65948886 Ry estimated scf accuracy < 0.00089090 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 1.1 total cpu time spent up to now is 153.6 secs total energy = -496.65910449 Ry Harris-Foulkes estimate = -496.65918119 Ry estimated scf accuracy < 0.00021102 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 4.5 total cpu time spent up to now is 170.9 secs total energy = -496.65925115 Ry Harris-Foulkes estimate = -496.65927467 Ry estimated scf accuracy < 0.00006570 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 179.4 secs total energy = -496.65924170 Ry Harris-Foulkes estimate = -496.65925366 Ry estimated scf accuracy < 0.00002201 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 4.1 total cpu time spent up to now is 195.2 secs total energy = -496.65925567 Ry Harris-Foulkes estimate = -496.65926164 Ry estimated scf accuracy < 0.00001654 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 203.7 secs total energy = -496.65925390 Ry Harris-Foulkes estimate = -496.65925629 Ry estimated scf accuracy < 0.00000557 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-09, avg # of iterations = 4.0 total cpu time spent up to now is 219.0 secs total energy = -496.65925729 Ry Harris-Foulkes estimate = -496.65925760 Ry estimated scf accuracy < 0.00000150 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 227.5 secs total energy = -496.65925720 Ry Harris-Foulkes estimate = -496.65925732 Ry estimated scf accuracy < 0.00000088 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 236.0 secs total energy = -496.65925719 Ry Harris-Foulkes estimate = -496.65925722 Ry estimated scf accuracy < 0.00000056 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 1.1 total cpu time spent up to now is 244.5 secs total energy = -496.65925715 Ry Harris-Foulkes estimate = -496.65925721 Ry estimated scf accuracy < 0.00000041 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 256.3 secs total energy = -496.65925720 Ry Harris-Foulkes estimate = -496.65925721 Ry estimated scf accuracy < 0.00000006 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-11, avg # of iterations = 2.8 total cpu time spent up to now is 266.2 secs total energy = -496.65925720 Ry Harris-Foulkes estimate = -496.65925720 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 3.9 total cpu time spent up to now is 280.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5737 PWs) bands (ev): -41.2294 -41.2294 -41.2174 -41.2174 -20.2356 -20.2356 -20.1688 -20.1688 -19.7569 -19.7569 -19.7090 -19.7090 -19.6814 -19.6814 -19.6375 -19.6375 -13.4646 -13.4646 -12.7398 -12.7398 -11.0292 -11.0292 -10.9986 -10.9986 -10.4536 -10.4536 -10.4229 -10.4229 -10.3719 -10.3719 -10.3508 -10.3508 -2.5867 -2.5867 -1.1819 -1.1819 0.7075 0.7075 0.9369 0.9369 0.9955 0.9955 1.8497 1.8497 2.7481 2.7481 2.7514 2.7514 2.8274 2.8274 3.0975 3.0975 3.3931 3.3931 4.2988 4.2988 4.3014 4.3014 4.3271 4.3271 5.0494 5.0494 5.0522 5.0522 5.8719 5.8719 5.8747 5.8747 5.8888 5.8888 5.9012 5.9012 5.9727 5.9727 5.9856 5.9856 5.9955 5.9955 6.4567 6.4567 10.6171 10.6171 11.5744 11.5744 11.6116 11.6116 11.7043 11.7043 11.7135 11.7135 11.8179 11.8179 12.2524 12.2524 12.2773 12.2774 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 0.2379 ( 5704 PWs) bands (ev): -41.2283 -41.2283 -41.2185 -41.2185 -20.2301 -20.2301 -20.1763 -20.1763 -19.7506 -19.7506 -19.7121 -19.7121 -19.6796 -19.6796 -19.6438 -19.6438 -13.3720 -13.3720 -12.7772 -12.7772 -11.0048 -11.0048 -10.9780 -10.9780 -10.5014 -10.5014 -10.4532 -10.4532 -10.4298 -10.4298 -10.3950 -10.3950 -2.3540 -2.3540 -1.1522 -1.1522 0.8671 0.8671 0.9971 0.9971 1.0727 1.0727 1.8847 1.8847 2.3916 2.3916 2.5064 2.5064 2.9455 2.9455 3.2479 3.2479 3.7815 3.7815 4.0598 4.0598 4.2209 4.2209 4.3200 4.3200 5.1280 5.1280 5.1649 5.1649 5.5373 5.5373 5.6314 5.6314 5.6955 5.6955 5.8315 5.8315 5.8657 5.8657 5.9743 5.9743 5.9981 5.9981 6.3059 6.3059 10.9850 10.9850 11.5135 11.5135 11.5498 11.5498 11.6929 11.6929 11.8148 11.8148 11.8357 11.8357 12.0586 12.0586 12.3400 12.3400 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 0.4758 ( 5702 PWs) bands (ev): -41.2253 -41.2253 -41.2215 -41.2215 -20.2151 -20.2151 -20.1947 -20.1947 -19.7365 -19.7365 -19.7216 -19.7216 -19.6723 -19.6723 -19.6581 -19.6581 -13.1456 -13.1456 -12.9126 -12.9126 -10.9554 -10.9554 -10.9435 -10.9435 -10.5793 -10.5793 -10.5467 -10.5467 -10.4876 -10.4876 -10.4671 -10.4671 -1.8019 -1.8019 -1.2976 -1.2976 1.2322 1.2322 1.3108 1.3108 1.3608 1.3608 1.7492 1.7492 1.8503 1.8503 1.8841 1.8841 3.3246 3.3246 3.6556 3.6556 3.6837 3.6837 4.2163 4.2163 4.2277 4.2277 4.5150 4.5150 4.6124 4.6124 5.1198 5.1198 5.2490 5.2490 5.3005 5.3005 5.4804 5.4804 5.7467 5.7467 5.8143 5.8143 5.8426 5.8426 5.9496 5.9496 6.0223 6.0223 11.2628 11.2628 11.2913 11.2913 11.6726 11.6726 11.7699 11.7699 11.9237 11.9237 11.9673 11.9673 12.3710 12.3710 12.4700 12.4700 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 0.2197 0.1190 ( 5715 PWs) bands (ev): -41.2286 -41.2286 -41.2182 -41.2182 -20.2319 -20.2319 -20.1754 -20.1754 -19.7531 -19.7531 -19.7117 -19.7117 -19.6819 -19.6819 -19.6411 -19.6411 -13.3429 -13.3429 -12.7667 -12.7667 -11.1198 -11.1198 -10.9856 -10.9856 -10.4669 -10.4669 -10.4397 -10.4397 -10.4154 -10.4154 -10.3661 -10.3661 -2.2860 -2.2860 -1.4133 -1.4133 0.8740 0.8740 1.1194 1.1194 1.1718 1.1718 1.6778 1.6778 2.4872 2.4872 2.6933 2.6933 3.0574 3.0574 3.3071 3.3071 3.6510 3.6510 4.0945 4.0945 4.3468 4.3468 4.3824 4.3824 4.7169 4.7169 4.8989 4.8989 5.4129 5.4129 5.7155 5.7155 5.7465 5.7465 5.7941 5.7941 5.9342 5.9342 6.0531 6.0531 6.1399 6.1399 6.3854 6.3854 11.0224 11.0224 11.5269 11.5269 11.6003 11.6003 11.6900 11.6900 11.7730 11.7730 11.8352 11.8352 12.1941 12.1941 12.4703 12.4703 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 0.2197 0.3569 ( 5703 PWs) bands (ev): -41.2266 -41.2266 -41.2202 -41.2202 -20.2227 -20.2227 -20.1876 -20.1876 -19.7469 -19.7469 -19.7113 -19.7113 -19.6826 -19.6826 -19.6486 -19.6486 -13.1941 -13.1941 -12.8317 -12.8317 -11.1123 -11.1123 -10.9729 -10.9729 -10.5219 -10.5219 -10.5128 -10.5128 -10.4652 -10.4652 -10.3940 -10.3940 -1.9681 -1.9681 -1.3351 -1.3351 0.9981 0.9981 1.2587 1.2587 1.4333 1.4333 1.5936 1.5936 2.0471 2.0471 2.4676 2.4676 3.2627 3.2627 3.4670 3.4670 3.7752 3.7752 4.0374 4.0374 4.1615 4.1615 4.5049 4.5049 4.7698 4.7698 4.9519 4.9519 5.2083 5.2083 5.4344 5.4344 5.5126 5.5126 5.6523 5.6523 5.8518 5.8518 5.9130 5.9130 6.0500 6.0500 6.1775 6.1775 11.3548 11.3548 11.4640 11.4640 11.5007 11.5007 11.8234 11.8234 11.8954 11.8954 12.0215 12.0215 12.0909 12.0909 12.4509 12.4509 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 0.2197 0.5948 ( 5711 PWs) bands (ev): -41.2240 -41.2240 -41.2228 -41.2228 -20.2094 -20.2094 -20.2026 -20.2026 -19.7433 -19.7433 -19.7101 -19.7101 -19.6834 -19.6834 -19.6537 -19.6537 -12.9872 -12.9872 -12.9847 -12.9847 -11.1234 -11.1234 -10.9565 -10.9565 -10.5605 -10.5605 -10.5330 -10.5330 -10.4716 -10.4716 -10.4500 -10.4500 -1.6688 -1.6688 -1.3794 -1.3794 1.0900 1.0900 1.3764 1.3764 1.5563 1.5563 1.6325 1.6325 1.9917 1.9917 2.0394 2.0394 3.3502 3.3502 3.5434 3.5434 3.7145 3.7145 4.0379 4.0379 4.2592 4.2592 4.5620 4.5620 4.8700 4.8700 4.9335 4.9335 5.1849 5.1849 5.2014 5.2014 5.4239 5.4239 5.4864 5.4864 5.7632 5.7632 5.9032 5.9032 5.9175 5.9175 5.9993 5.9993 11.3447 11.3447 11.3564 11.3564 11.7744 11.7744 11.8875 11.8875 11.9521 11.9521 12.0816 12.0816 12.2212 12.2212 12.5080 12.5080 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 0.4393 0.2379 ( 5711 PWs) bands (ev): -41.2268 -41.2268 -41.2200 -41.2200 -20.2240 -20.2240 -20.1884 -20.1884 -19.7492 -19.7492 -19.7136 -19.7136 -19.6830 -19.6830 -19.6466 -19.6466 -13.0877 -13.0877 -12.8386 -12.8386 -11.3105 -11.3105 -10.9854 -10.9854 -10.5232 -10.5232 -10.4567 -10.4567 -10.4348 -10.4348 -10.3767 -10.3767 -1.8728 -1.8728 -1.5351 -1.5351 1.0321 1.0321 1.1730 1.1730 1.5864 1.5864 1.7257 1.7257 2.2682 2.2682 2.3038 2.3038 3.2985 3.2985 3.6985 3.6985 3.8811 3.8811 4.0149 4.0149 4.1633 4.1633 4.3258 4.3258 4.4933 4.4933 4.8411 4.8411 5.1278 5.1278 5.2465 5.2465 5.4765 5.4765 5.6344 5.6344 5.8280 5.8280 5.8737 5.8737 6.2364 6.2364 6.3315 6.3315 11.3951 11.3951 11.4895 11.4895 11.5919 11.5919 11.6063 11.6063 11.9866 11.9866 12.0120 12.0120 12.2030 12.2030 12.7008 12.7008 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 0.4393 0.4758 ( 5711 PWs) bands (ev): -41.2257 -41.2257 -41.2211 -41.2211 -20.2189 -20.2189 -20.1948 -20.1948 -19.7492 -19.7492 -19.7065 -19.7065 -19.6890 -19.6890 -19.6482 -19.6482 -12.9955 -12.9955 -12.8870 -12.8870 -11.3387 -11.3387 -10.9763 -10.9763 -10.5338 -10.5338 -10.4847 -10.4847 -10.4458 -10.4458 -10.3897 -10.3897 -1.8698 -1.8698 -1.3269 -1.3269 0.8982 0.8982 1.2529 1.2529 1.6576 1.6576 1.8345 1.8345 2.1405 2.1405 2.3462 2.3462 3.2510 3.2510 3.5794 3.5794 3.6475 3.6475 4.1037 4.1037 4.1660 4.1660 4.5824 4.5824 4.7105 4.7105 4.7802 4.7802 5.1150 5.1150 5.1569 5.1569 5.3720 5.3720 5.5154 5.5154 5.7477 5.7477 5.8714 5.8714 6.1467 6.1467 6.1897 6.1897 11.4249 11.4249 11.5148 11.5148 11.5449 11.5449 11.7938 11.7938 11.9461 11.9461 12.0743 12.0743 12.2344 12.2344 12.6506 12.6506 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 0.4393 0.0000 ( 5710 PWs) bands (ev): -41.2273 -41.2273 -41.2195 -41.2195 -20.2267 -20.2267 -20.1850 -20.1850 -19.7506 -19.7506 -19.7123 -19.7123 -19.6846 -19.6846 -19.6444 -19.6444 -13.1323 -13.1323 -12.8179 -12.8179 -11.3134 -11.3134 -10.9736 -10.9736 -10.4821 -10.4821 -10.4629 -10.4629 -10.4151 -10.4151 -10.3932 -10.3932 -1.7864 -1.7864 -1.7407 -1.7407 1.0660 1.0660 1.2168 1.2168 1.5168 1.5168 1.5385 1.5385 2.3002 2.3002 2.5239 2.5239 3.3207 3.3207 3.6406 3.6406 3.7853 3.7853 4.0276 4.0276 4.0530 4.0530 4.4904 4.4904 4.5737 4.5737 4.8353 4.8353 4.9300 4.9300 5.4724 5.4724 5.5409 5.5409 5.6042 5.6042 5.7970 5.7970 6.1303 6.1303 6.1856 6.1856 6.2936 6.2936 11.4567 11.4567 11.4706 11.4706 11.4906 11.4906 11.6394 11.6394 11.9165 11.9165 11.9548 11.9548 12.4154 12.4154 12.5237 12.5237 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 0.0908 0.1190 ( 5715 PWs) bands (ev): -41.2286 -41.2286 -41.2182 -41.2182 -20.2319 -20.2319 -20.1754 -20.1754 -19.7531 -19.7531 -19.7117 -19.7117 -19.6819 -19.6819 -19.6411 -19.6411 -13.3429 -13.3429 -12.7667 -12.7667 -11.1198 -11.1198 -10.9856 -10.9856 -10.4668 -10.4668 -10.4398 -10.4398 -10.4154 -10.4154 -10.3661 -10.3661 -2.2860 -2.2860 -1.4133 -1.4133 0.8740 0.8740 1.1194 1.1194 1.1718 1.1718 1.6779 1.6779 2.4872 2.4872 2.6933 2.6933 3.0574 3.0574 3.3071 3.3071 3.6510 3.6510 4.0945 4.0945 4.3468 4.3468 4.3824 4.3824 4.7169 4.7169 4.8989 4.8989 5.4129 5.4129 5.7155 5.7155 5.7465 5.7465 5.7941 5.7941 5.9342 5.9342 6.0531 6.0531 6.1400 6.1400 6.3854 6.3854 11.0224 11.0224 11.5269 11.5269 11.6003 11.6003 11.6900 11.6900 11.7730 11.7730 11.8352 11.8352 12.1941 12.1941 12.4703 12.4703 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 0.0908 0.3569 ( 5703 PWs) bands (ev): -41.2266 -41.2266 -41.2202 -41.2202 -20.2227 -20.2227 -20.1876 -20.1876 -19.7469 -19.7469 -19.7113 -19.7113 -19.6826 -19.6826 -19.6486 -19.6486 -13.1941 -13.1941 -12.8317 -12.8317 -11.1123 -11.1123 -10.9729 -10.9729 -10.5219 -10.5219 -10.5128 -10.5128 -10.4652 -10.4652 -10.3940 -10.3940 -1.9681 -1.9681 -1.3351 -1.3351 0.9981 0.9981 1.2587 1.2587 1.4333 1.4333 1.5936 1.5936 2.0470 2.0470 2.4676 2.4676 3.2627 3.2627 3.4671 3.4671 3.7752 3.7752 4.0374 4.0374 4.1615 4.1615 4.5049 4.5049 4.7698 4.7698 4.9519 4.9519 5.2083 5.2083 5.4344 5.4344 5.5126 5.5126 5.6523 5.6523 5.8518 5.8518 5.9130 5.9130 6.0500 6.0500 6.1775 6.1775 11.3548 11.3548 11.4640 11.4640 11.5007 11.5007 11.8234 11.8234 11.8954 11.8954 12.0215 12.0215 12.0909 12.0909 12.4509 12.4509 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 0.0908 0.5948 ( 5711 PWs) bands (ev): -41.2240 -41.2240 -41.2228 -41.2228 -20.2094 -20.2094 -20.2026 -20.2026 -19.7433 -19.7433 -19.7101 -19.7101 -19.6834 -19.6834 -19.6537 -19.6537 -12.9872 -12.9872 -12.9847 -12.9847 -11.1234 -11.1234 -10.9565 -10.9565 -10.5605 -10.5605 -10.5330 -10.5330 -10.4716 -10.4716 -10.4500 -10.4500 -1.6689 -1.6689 -1.3794 -1.3794 1.0900 1.0900 1.3764 1.3764 1.5563 1.5563 1.6325 1.6325 1.9917 1.9917 2.0394 2.0394 3.3503 3.3503 3.5434 3.5434 3.7145 3.7145 4.0379 4.0379 4.2592 4.2592 4.5619 4.5619 4.8700 4.8700 4.9335 4.9335 5.1849 5.1849 5.2014 5.2014 5.4239 5.4239 5.4864 5.4864 5.7632 5.7632 5.9032 5.9032 5.9175 5.9175 5.9994 5.9994 11.3447 11.3447 11.3564 11.3564 11.7744 11.7744 11.8875 11.8875 11.9521 11.9521 12.0816 12.0816 12.2212 12.2212 12.5081 12.5081 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 0.3105 0.2379 ( 5710 PWs) bands (ev): -41.2273 -41.2273 -41.2195 -41.2195 -20.2267 -20.2267 -20.1850 -20.1850 -19.7506 -19.7506 -19.7123 -19.7123 -19.6846 -19.6846 -19.6444 -19.6444 -13.1323 -13.1323 -12.8179 -12.8179 -11.3133 -11.3133 -10.9736 -10.9736 -10.4821 -10.4821 -10.4629 -10.4629 -10.4151 -10.4151 -10.3932 -10.3932 -1.7864 -1.7864 -1.7407 -1.7407 1.0660 1.0660 1.2168 1.2168 1.5169 1.5169 1.5385 1.5385 2.3002 2.3002 2.5239 2.5239 3.3207 3.3207 3.6406 3.6406 3.7852 3.7852 4.0276 4.0276 4.0530 4.0530 4.4904 4.4904 4.5737 4.5737 4.8353 4.8353 4.9300 4.9300 5.4724 5.4724 5.5409 5.5409 5.6042 5.6042 5.7970 5.7970 6.1303 6.1303 6.1856 6.1856 6.2936 6.2936 11.4567 11.4567 11.4706 11.4706 11.4906 11.4906 11.6394 11.6394 11.9165 11.9165 11.9548 11.9548 12.4154 12.4154 12.5237 12.5237 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 0.3105 0.4758 ( 5714 PWs) bands (ev): -41.2249 -41.2249 -41.2219 -41.2219 -20.2151 -20.2151 -20.1987 -20.1987 -19.7475 -19.7475 -19.7051 -19.7051 -19.6902 -19.6902 -19.6513 -19.6513 -12.9838 -12.9838 -12.8623 -12.8623 -11.2249 -11.2249 -11.0816 -11.0816 -10.5135 -10.5135 -10.4933 -10.4933 -10.4740 -10.4740 -10.4571 -10.4571 -1.5359 -1.5359 -1.5118 -1.5118 1.1024 1.1024 1.1307 1.1307 1.6793 1.6793 1.8733 1.8733 1.9980 1.9980 2.4152 2.4152 3.2023 3.2023 3.3577 3.3577 3.6939 3.6939 3.7696 3.7696 4.3058 4.3058 4.5645 4.5645 4.6718 4.6718 5.0527 5.0527 5.0663 5.0663 5.2415 5.2415 5.4175 5.4175 5.5448 5.5448 5.7495 5.7495 5.8449 5.8449 5.9613 5.9613 6.1116 6.1116 11.3159 11.3159 11.3955 11.3955 11.8506 11.8506 11.9725 11.9725 12.1124 12.1124 12.3150 12.3150 12.4043 12.4043 12.4362 12.4362 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 0.3105 0.0000 ( 5713 PWs) bands (ev): -41.2283 -41.2283 -41.2185 -41.2185 -20.2309 -20.2309 -20.1795 -20.1795 -19.7529 -19.7529 -19.7157 -19.7157 -19.6810 -19.6810 -19.6410 -19.6410 -13.1987 -13.1987 -12.8125 -12.8125 -11.3410 -11.3410 -10.9499 -10.9499 -10.4479 -10.4479 -10.4353 -10.4353 -10.3818 -10.3818 -10.3605 -10.3605 -1.9221 -1.9221 -1.8731 -1.8731 0.9684 0.9684 1.2480 1.2480 1.4615 1.4615 1.4958 1.4958 2.4697 2.4697 2.5064 2.5064 3.3204 3.3204 3.4724 3.4724 4.0483 4.0483 4.2718 4.2718 4.2779 4.2779 4.4779 4.4779 4.4796 4.4796 4.5015 4.5015 4.7917 4.7917 5.6351 5.6351 5.7204 5.7204 5.7398 5.7398 5.7743 5.7743 6.2362 6.2362 6.2505 6.2505 6.3605 6.3605 11.1551 11.1551 11.2041 11.2041 11.6133 11.6133 11.7930 11.7930 11.8073 11.8073 11.9177 11.9177 12.4662 12.4662 12.6519 12.6519 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 0.5301 0.3569 ( 5711 PWs) bands (ev): -41.2257 -41.2257 -41.2211 -41.2211 -20.2189 -20.2189 -20.1948 -20.1948 -19.7492 -19.7492 -19.7065 -19.7065 -19.6890 -19.6890 -19.6482 -19.6482 -12.9955 -12.9955 -12.8870 -12.8870 -11.3387 -11.3387 -10.9763 -10.9763 -10.5337 -10.5337 -10.4847 -10.4847 -10.4458 -10.4458 -10.3897 -10.3897 -1.8698 -1.8698 -1.3269 -1.3269 0.8982 0.8982 1.2529 1.2529 1.6576 1.6576 1.8345 1.8345 2.1405 2.1405 2.3462 2.3462 3.2510 3.2510 3.5794 3.5794 3.6475 3.6475 4.1037 4.1037 4.1660 4.1660 4.5824 4.5824 4.7105 4.7105 4.7802 4.7802 5.1150 5.1150 5.1569 5.1569 5.3720 5.3720 5.5154 5.5154 5.7477 5.7477 5.8714 5.8714 6.1467 6.1467 6.1897 6.1897 11.4249 11.4249 11.5148 11.5148 11.5449 11.5449 11.7938 11.7938 11.9461 11.9461 12.0743 12.0743 12.2344 12.2344 12.6506 12.6506 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 0.5301 0.5948 ( 5714 PWs) bands (ev): -41.2249 -41.2249 -41.2219 -41.2219 -20.2151 -20.2151 -20.1987 -20.1987 -19.7475 -19.7475 -19.7051 -19.7051 -19.6902 -19.6902 -19.6513 -19.6513 -12.9838 -12.9838 -12.8623 -12.8623 -11.2250 -11.2250 -11.0816 -11.0816 -10.5135 -10.5135 -10.4933 -10.4933 -10.4740 -10.4740 -10.4571 -10.4571 -1.5359 -1.5359 -1.5118 -1.5118 1.1025 1.1025 1.1307 1.1307 1.6793 1.6793 1.8733 1.8733 1.9980 1.9980 2.4152 2.4152 3.2023 3.2023 3.3577 3.3577 3.6939 3.6939 3.7696 3.7696 4.3058 4.3058 4.5645 4.5645 4.6718 4.6718 5.0527 5.0527 5.0663 5.0663 5.2415 5.2415 5.4175 5.4175 5.5448 5.5448 5.7495 5.7495 5.8449 5.8449 5.9613 5.9613 6.1116 6.1116 11.3159 11.3159 11.3955 11.3955 11.8506 11.8506 11.9725 11.9725 12.1124 12.1124 12.3150 12.3150 12.4043 12.4043 12.4362 12.4362 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 0.5301-0.1190 ( 5716 PWs) bands (ev): -41.2266 -41.2266 -41.2202 -41.2202 -20.2232 -20.2232 -20.1901 -20.1901 -19.7498 -19.7498 -19.7161 -19.7161 -19.6794 -19.6794 -19.6454 -19.6454 -13.0244 -13.0244 -12.9144 -12.9144 -11.4347 -11.4347 -10.9145 -10.9145 -10.5136 -10.5136 -10.4777 -10.4777 -10.3722 -10.3722 -10.3359 -10.3359 -2.1256 -2.1256 -1.3146 -1.3146 0.7987 0.7987 1.1715 1.1715 1.7467 1.7467 1.8088 1.8088 2.1895 2.1895 2.3022 2.3022 3.3937 3.3937 3.8765 3.8765 3.9959 3.9959 4.0136 4.0136 4.3094 4.3094 4.4333 4.4333 4.5015 4.5015 4.7053 4.7053 4.8228 4.8228 5.3500 5.3500 5.4803 5.4803 5.5897 5.5897 5.6587 5.6587 6.0834 6.0834 6.1128 6.1128 6.2383 6.2383 10.9816 10.9816 11.4484 11.4484 11.5955 11.5955 11.7819 11.7819 11.8541 11.8541 11.9663 11.9663 12.2347 12.2347 12.7222 12.7222 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 = 0.2000-0.3485-0.1190 ( 5703 PWs) bands (ev): -41.2266 -41.2266 -41.2202 -41.2202 -20.2227 -20.2227 -20.1876 -20.1876 -19.7469 -19.7469 -19.7113 -19.7113 -19.6826 -19.6826 -19.6486 -19.6486 -13.1941 -13.1941 -12.8317 -12.8317 -11.1123 -11.1123 -10.9729 -10.9729 -10.5219 -10.5219 -10.5128 -10.5128 -10.4652 -10.4652 -10.3940 -10.3940 -1.9681 -1.9681 -1.3351 -1.3351 0.9981 0.9981 1.2587 1.2587 1.4333 1.4333 1.5936 1.5936 2.0471 2.0471 2.4676 2.4676 3.2627 3.2627 3.4670 3.4670 3.7752 3.7752 4.0374 4.0374 4.1615 4.1615 4.5049 4.5049 4.7698 4.7698 4.9519 4.9519 5.2083 5.2083 5.4344 5.4344 5.5126 5.5126 5.6523 5.6523 5.8518 5.8518 5.9130 5.9130 6.0500 6.0500 6.1775 6.1775 11.3548 11.3548 11.4640 11.4640 11.5007 11.5007 11.8234 11.8234 11.8954 11.8954 12.0215 12.0215 12.0909 12.0909 12.4509 12.4509 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 = 0.2000-0.3485 0.3569 ( 5712 PWs) bands (ev): -41.2257 -41.2257 -41.2211 -41.2211 -20.2182 -20.2182 -20.1936 -20.1936 -19.7491 -19.7491 -19.7048 -19.7048 -19.6873 -19.6873 -19.6468 -19.6468 -13.1204 -13.1204 -12.9013 -12.9013 -11.2246 -11.2246 -10.9314 -10.9314 -10.5687 -10.5687 -10.4931 -10.4931 -10.4429 -10.4429 -10.3212 -10.3212 -1.9994 -1.9994 -1.3089 -1.3089 0.9310 0.9310 1.3608 1.3608 1.3927 1.3927 1.6395 1.6395 2.0238 2.0238 2.6002 2.6002 3.3370 3.3370 3.7181 3.7181 3.7640 3.7640 3.8762 3.8762 4.4016 4.4016 4.6785 4.6785 4.7242 4.7242 4.7308 4.7308 5.1927 5.1927 5.2210 5.2210 5.4440 5.4440 5.6394 5.6394 5.7277 5.7277 5.8580 5.8580 5.8954 5.8954 6.1478 6.1478 11.2676 11.2676 11.5866 11.5866 11.6014 11.6014 11.6454 11.6454 11.8729 11.8729 11.8956 11.8956 11.9707 11.9707 12.5753 12.5755 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 = 0.2000-0.3485-0.5948 ( 5733 PWs) bands (ev): -41.2249 -41.2249 -41.2219 -41.2219 -20.2143 -20.2143 -20.1987 -20.1987 -19.7483 -19.7483 -19.7092 -19.7092 -19.6825 -19.6825 -19.6472 -19.6472 -13.0098 -13.0098 -13.0080 -13.0080 -11.2825 -11.2825 -10.9251 -10.9251 -10.5465 -10.5465 -10.5299 -10.5299 -10.3621 -10.3621 -10.3394 -10.3394 -2.0061 -2.0061 -1.3004 -1.3004 0.8478 0.8478 1.2899 1.2899 1.5267 1.5267 1.5779 1.5779 2.4106 2.4106 2.4507 2.4507 3.3687 3.3687 3.5290 3.5290 3.8411 3.8411 3.9170 3.9170 4.5630 4.5630 4.7014 4.7014 4.7323 4.7323 4.9703 4.9703 5.0197 5.0197 5.2166 5.2166 5.3772 5.3772 5.4804 5.4804 5.6078 5.6078 5.7724 5.7724 5.9089 5.9089 6.0423 6.0423 11.2085 11.2085 11.5491 11.5491 11.6372 11.6372 11.6899 11.6899 11.8605 11.8605 11.8904 11.8904 12.1363 12.1363 12.3311 12.3311 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 = 0.2000-0.1288 0.0000 ( 5704 PWs) bands (ev): -41.2283 -41.2283 -41.2185 -41.2185 -20.2301 -20.2301 -20.1763 -20.1763 -19.7506 -19.7506 -19.7121 -19.7121 -19.6796 -19.6796 -19.6438 -19.6438 -13.3720 -13.3720 -12.7772 -12.7772 -11.0048 -11.0048 -10.9780 -10.9780 -10.5014 -10.5014 -10.4532 -10.4532 -10.4298 -10.4298 -10.3950 -10.3950 -2.3540 -2.3540 -1.1522 -1.1522 0.8671 0.8671 0.9971 0.9971 1.0727 1.0727 1.8847 1.8847 2.3916 2.3916 2.5064 2.5064 2.9455 2.9455 3.2479 3.2479 3.7815 3.7815 4.0598 4.0598 4.2209 4.2209 4.3200 4.3200 5.1280 5.1280 5.1649 5.1649 5.5373 5.5373 5.6314 5.6314 5.6955 5.6955 5.8315 5.8315 5.8657 5.8657 5.9743 5.9743 5.9981 5.9981 6.3059 6.3059 10.9850 10.9850 11.5135 11.5135 11.5498 11.5498 11.6929 11.6929 11.8148 11.8148 11.8357 11.8357 12.0586 12.0586 12.3400 12.3400 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 = 0.2000-0.1288 0.2379 ( 5691 PWs) bands (ev): -41.2273 -41.2273 -41.2195 -41.2195 -20.2257 -20.2257 -20.1824 -20.1824 -19.7496 -19.7496 -19.7073 -19.7073 -19.6839 -19.6839 -19.6454 -19.6454 -13.3022 -13.3022 -12.8192 -12.8192 -11.0020 -11.0020 -10.9813 -10.9813 -10.5365 -10.5365 -10.5078 -10.5078 -10.4696 -10.4696 -10.3318 -10.3318 -2.2054 -2.2054 -1.2026 -1.2026 1.0025 1.0025 1.0955 1.0955 1.1985 1.1985 1.7848 1.7848 1.9045 1.9045 2.8034 2.8034 3.1019 3.1019 3.3650 3.3650 3.7039 3.7039 4.0505 4.0505 4.2528 4.2528 4.4630 4.4630 4.9908 4.9908 5.0586 5.0586 5.3544 5.3544 5.5456 5.5456 5.6620 5.6620 5.7360 5.7360 5.7378 5.7378 5.9648 5.9648 6.0361 6.0361 6.1410 6.1410 11.1188 11.1188 11.5230 11.5230 11.5327 11.5327 11.6728 11.6728 11.8011 11.8011 11.8890 11.8890 11.9661 11.9661 12.4478 12.4478 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 = 0.2000-0.1288 0.4758 ( 5713 PWs) bands (ev): -41.2249 -41.2249 -41.2219 -41.2219 -20.2139 -20.2139 -20.1970 -20.1970 -19.7466 -19.7466 -19.7001 -19.7001 -19.6910 -19.6910 -19.6489 -19.6489 -13.1301 -13.1301 -12.9444 -12.9444 -11.0127 -11.0127 -11.0030 -11.0030 -10.5790 -10.5790 -10.5348 -10.5348 -10.4488 -10.4488 -10.3610 -10.3610 -1.8263 -1.8263 -1.4223 -1.4223 1.1677 1.1677 1.2672 1.2672 1.4412 1.4412 1.5076 1.5076 1.9291 1.9291 2.4649 2.4649 3.3611 3.3611 3.6189 3.6189 3.6235 3.6235 3.9765 3.9765 4.5393 4.5393 4.5599 4.5599 4.7634 4.7634 5.1373 5.1373 5.2722 5.2722 5.3014 5.3014 5.4703 5.4703 5.5694 5.5694 5.5857 5.5857 5.7623 5.7623 5.9245 5.9245 5.9384 5.9384 11.4170 11.4170 11.4634 11.4634 11.6960 11.6960 11.7228 11.7228 11.8245 11.8245 11.9168 11.9168 11.9515 11.9515 12.3105 12.3105 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 0.1816 0.2379 ( 5711 PWs) bands (ev): -41.2268 -41.2268 -41.2200 -41.2200 -20.2240 -20.2240 -20.1884 -20.1884 -19.7492 -19.7492 -19.7136 -19.7136 -19.6830 -19.6830 -19.6466 -19.6466 -13.0877 -13.0877 -12.8386 -12.8386 -11.3105 -11.3105 -10.9855 -10.9855 -10.5232 -10.5232 -10.4567 -10.4567 -10.4348 -10.4348 -10.3767 -10.3767 -1.8728 -1.8728 -1.5351 -1.5351 1.0321 1.0321 1.1730 1.1730 1.5864 1.5864 1.7257 1.7257 2.2682 2.2682 2.3038 2.3038 3.2985 3.2985 3.6985 3.6985 3.8811 3.8811 4.0149 4.0149 4.1633 4.1633 4.3258 4.3258 4.4933 4.4933 4.8410 4.8410 5.1278 5.1278 5.2465 5.2465 5.4765 5.4765 5.6344 5.6344 5.8280 5.8280 5.8737 5.8737 6.2364 6.2364 6.3315 6.3315 11.3951 11.3951 11.4895 11.4895 11.5919 11.5919 11.6063 11.6063 11.9866 11.9866 12.0120 12.0120 12.2030 12.2030 12.7008 12.7008 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 0.1816 0.4758 ( 5711 PWs) bands (ev): -41.2257 -41.2257 -41.2211 -41.2211 -20.2189 -20.2189 -20.1948 -20.1948 -19.7492 -19.7492 -19.7065 -19.7065 -19.6890 -19.6890 -19.6482 -19.6482 -12.9955 -12.9955 -12.8870 -12.8870 -11.3387 -11.3387 -10.9763 -10.9763 -10.5338 -10.5338 -10.4847 -10.4847 -10.4457 -10.4457 -10.3897 -10.3897 -1.8698 -1.8698 -1.3270 -1.3270 0.8983 0.8983 1.2529 1.2529 1.6576 1.6576 1.8345 1.8345 2.1405 2.1405 2.3462 2.3462 3.2510 3.2510 3.5793 3.5793 3.6475 3.6475 4.1037 4.1037 4.1660 4.1660 4.5824 4.5824 4.7105 4.7105 4.7802 4.7802 5.1150 5.1150 5.1569 5.1569 5.3720 5.3720 5.5154 5.5154 5.7477 5.7477 5.8714 5.8714 6.1467 6.1467 6.1897 6.1897 11.4249 11.4249 11.5148 11.5148 11.5449 11.5449 11.7938 11.7938 11.9461 11.9461 12.0743 12.0743 12.2344 12.2344 12.6506 12.6506 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 0.1816 0.0000 ( 5710 PWs) bands (ev): -41.2273 -41.2273 -41.2195 -41.2195 -20.2267 -20.2267 -20.1850 -20.1850 -19.7506 -19.7506 -19.7123 -19.7123 -19.6846 -19.6846 -19.6444 -19.6444 -13.1323 -13.1323 -12.8179 -12.8179 -11.3133 -11.3133 -10.9736 -10.9736 -10.4821 -10.4821 -10.4629 -10.4629 -10.4151 -10.4151 -10.3932 -10.3932 -1.7864 -1.7864 -1.7407 -1.7407 1.0660 1.0660 1.2168 1.2168 1.5169 1.5169 1.5385 1.5385 2.3002 2.3002 2.5238 2.5238 3.3207 3.3207 3.6406 3.6406 3.7852 3.7852 4.0276 4.0276 4.0530 4.0530 4.4904 4.4904 4.5737 4.5737 4.8353 4.8353 4.9300 4.9300 5.4724 5.4724 5.5409 5.5409 5.6042 5.6042 5.7970 5.7970 6.1303 6.1303 6.1856 6.1856 6.2936 6.2936 11.4567 11.4567 11.4706 11.4706 11.4906 11.4906 11.6394 11.6394 11.9165 11.9165 11.9548 11.9548 12.4154 12.4154 12.5237 12.5237 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 0.4013 0.3569 ( 5711 PWs) bands (ev): -41.2257 -41.2257 -41.2211 -41.2211 -20.2189 -20.2189 -20.1948 -20.1948 -19.7492 -19.7492 -19.7065 -19.7065 -19.6889 -19.6889 -19.6482 -19.6482 -12.9955 -12.9955 -12.8870 -12.8870 -11.3387 -11.3387 -10.9763 -10.9763 -10.5338 -10.5338 -10.4847 -10.4847 -10.4457 -10.4457 -10.3897 -10.3897 -1.8698 -1.8698 -1.3270 -1.3270 0.8983 0.8983 1.2529 1.2529 1.6576 1.6576 1.8345 1.8345 2.1405 2.1405 2.3462 2.3462 3.2510 3.2510 3.5793 3.5793 3.6475 3.6475 4.1037 4.1037 4.1660 4.1660 4.5824 4.5824 4.7105 4.7105 4.7802 4.7802 5.1150 5.1150 5.1569 5.1569 5.3720 5.3720 5.5154 5.5154 5.7477 5.7477 5.8714 5.8714 6.1467 6.1467 6.1897 6.1897 11.4249 11.4249 11.5148 11.5148 11.5449 11.5449 11.7938 11.7938 11.9461 11.9461 12.0743 12.0743 12.2344 12.2344 12.6506 12.6506 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 0.4013 0.5948 ( 5714 PWs) bands (ev): -41.2249 -41.2249 -41.2219 -41.2219 -20.2151 -20.2151 -20.1987 -20.1987 -19.7475 -19.7475 -19.7051 -19.7051 -19.6902 -19.6902 -19.6513 -19.6513 -12.9838 -12.9838 -12.8623 -12.8623 -11.2249 -11.2249 -11.0816 -11.0816 -10.5135 -10.5135 -10.4933 -10.4933 -10.4740 -10.4740 -10.4571 -10.4571 -1.5359 -1.5359 -1.5118 -1.5118 1.1024 1.1024 1.1307 1.1307 1.6793 1.6793 1.8733 1.8733 1.9980 1.9980 2.4152 2.4152 3.2023 3.2023 3.3577 3.3577 3.6939 3.6939 3.7696 3.7696 4.3058 4.3058 4.5645 4.5645 4.6719 4.6719 5.0527 5.0527 5.0663 5.0663 5.2415 5.2415 5.4175 5.4175 5.5448 5.5448 5.7495 5.7495 5.8450 5.8450 5.9613 5.9613 6.1116 6.1116 11.3159 11.3159 11.3955 11.3955 11.8506 11.8506 11.9725 11.9725 12.1124 12.1124 12.3150 12.3150 12.4043 12.4043 12.4362 12.4362 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 0.4013-0.1190 ( 5716 PWs) bands (ev): -41.2266 -41.2266 -41.2202 -41.2202 -20.2232 -20.2232 -20.1901 -20.1901 -19.7498 -19.7498 -19.7161 -19.7161 -19.6794 -19.6794 -19.6454 -19.6454 -13.0244 -13.0244 -12.9144 -12.9144 -11.4347 -11.4347 -10.9145 -10.9145 -10.5136 -10.5136 -10.4777 -10.4777 -10.3722 -10.3722 -10.3359 -10.3359 -2.1256 -2.1256 -1.3146 -1.3146 0.7987 0.7987 1.1715 1.1715 1.7467 1.7467 1.8088 1.8088 2.1895 2.1895 2.3022 2.3022 3.3937 3.3937 3.8765 3.8765 3.9959 3.9959 4.0136 4.0136 4.3094 4.3094 4.4333 4.4333 4.5015 4.5015 4.7052 4.7052 4.8228 4.8228 5.3500 5.3500 5.4803 5.4803 5.5897 5.5897 5.6587 5.6587 6.0834 6.0834 6.1128 6.1128 6.2383 6.2383 10.9816 10.9816 11.4484 11.4484 11.5955 11.5955 11.7819 11.7819 11.8541 11.8541 11.9663 11.9663 12.2347 12.2347 12.7221 12.7222 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 0.6209 0.4758 ( 5711 PWs) bands (ev): -41.2240 -41.2240 -41.2228 -41.2228 -20.2094 -20.2094 -20.2026 -20.2026 -19.7433 -19.7433 -19.7101 -19.7101 -19.6834 -19.6834 -19.6537 -19.6537 -12.9872 -12.9872 -12.9847 -12.9847 -11.1234 -11.1234 -10.9565 -10.9565 -10.5605 -10.5605 -10.5330 -10.5330 -10.4716 -10.4716 -10.4500 -10.4500 -1.6688 -1.6688 -1.3794 -1.3794 1.0900 1.0900 1.3764 1.3764 1.5563 1.5563 1.6325 1.6325 1.9917 1.9917 2.0394 2.0394 3.3502 3.3502 3.5434 3.5434 3.7145 3.7145 4.0379 4.0379 4.2592 4.2592 4.5620 4.5620 4.8700 4.8700 4.9335 4.9335 5.1849 5.1849 5.2014 5.2014 5.4239 5.4239 5.4864 5.4864 5.7632 5.7632 5.9032 5.9032 5.9175 5.9175 5.9994 5.9994 11.3447 11.3447 11.3564 11.3564 11.7744 11.7744 11.8875 11.8875 11.9521 11.9521 12.0816 12.0816 12.2212 12.2212 12.5080 12.5080 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 0.6209 0.9516 ( 5733 PWs) bands (ev): -41.2249 -41.2249 -41.2219 -41.2219 -20.2143 -20.2143 -20.1987 -20.1987 -19.7483 -19.7483 -19.7092 -19.7092 -19.6825 -19.6825 -19.6472 -19.6472 -13.0098 -13.0098 -13.0080 -13.0080 -11.2825 -11.2825 -10.9251 -10.9251 -10.5465 -10.5465 -10.5300 -10.5300 -10.3621 -10.3621 -10.3394 -10.3394 -2.0061 -2.0061 -1.3004 -1.3004 0.8478 0.8478 1.2899 1.2899 1.5267 1.5267 1.5779 1.5779 2.4106 2.4106 2.4507 2.4507 3.3687 3.3687 3.5290 3.5290 3.8411 3.8411 3.9171 3.9171 4.5630 4.5630 4.7014 4.7014 4.7323 4.7323 4.9703 4.9703 5.0197 5.0197 5.2166 5.2166 5.3772 5.3772 5.4804 5.4804 5.6078 5.6078 5.7724 5.7724 5.9089 5.9089 6.0423 6.0423 11.2085 11.2085 11.5491 11.5491 11.6372 11.6372 11.6899 11.6899 11.8605 11.8605 11.8904 11.8904 12.1363 12.1363 12.3311 12.3311 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 0.6209 0.0000 ( 5709 PWs) bands (ev): -41.2252 -41.2252 -41.2215 -41.2215 -20.2161 -20.2161 -20.1974 -20.1974 -19.7427 -19.7427 -19.7267 -19.7267 -19.6654 -19.6654 -19.6500 -19.6500 -13.0231 -13.0231 -13.0226 -13.0226 -11.3415 -11.3415 -10.9405 -10.9405 -10.5296 -10.5296 -10.5229 -10.5229 -10.2969 -10.2969 -10.2862 -10.2862 -2.1515 -2.1515 -1.3135 -1.3135 0.7722 0.7722 1.2165 1.2165 1.5428 1.5428 1.5734 1.5734 2.5703 2.5703 2.6029 2.6029 3.4484 3.4484 3.6260 3.6260 3.9874 3.9874 3.9954 3.9954 4.4681 4.4681 4.5736 4.5736 4.7251 4.7251 4.8641 4.8641 4.8755 4.8755 5.3626 5.3626 5.4435 5.4435 5.5943 5.5943 5.5977 5.5977 5.6667 5.6667 5.9257 5.9257 5.9410 5.9410 10.8441 10.8441 11.2681 11.2681 11.7514 11.7514 11.8880 11.8880 11.8931 11.8931 11.9363 11.9363 12.1631 12.1631 12.5033 12.5033 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 = 0.4000-0.2577 0.0000 ( 5702 PWs) bands (ev): -41.2253 -41.2253 -41.2215 -41.2215 -20.2151 -20.2151 -20.1947 -20.1947 -19.7365 -19.7365 -19.7216 -19.7216 -19.6723 -19.6723 -19.6581 -19.6581 -13.1456 -13.1456 -12.9126 -12.9126 -10.9554 -10.9554 -10.9435 -10.9435 -10.5793 -10.5793 -10.5467 -10.5467 -10.4876 -10.4876 -10.4671 -10.4671 -1.8019 -1.8019 -1.2976 -1.2976 1.2322 1.2322 1.3108 1.3108 1.3608 1.3608 1.7492 1.7492 1.8503 1.8503 1.8841 1.8841 3.3246 3.3246 3.6556 3.6556 3.6837 3.6837 4.2163 4.2163 4.2277 4.2277 4.5150 4.5150 4.6124 4.6124 5.1198 5.1198 5.2490 5.2490 5.3005 5.3005 5.4804 5.4804 5.7467 5.7467 5.8143 5.8143 5.8426 5.8426 5.9496 5.9496 6.0223 6.0223 11.2628 11.2628 11.2913 11.2913 11.6726 11.6726 11.7699 11.7699 11.9237 11.9237 11.9673 11.9673 12.3710 12.3710 12.4700 12.4700 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 = 0.4000-0.2577 0.2379 ( 5713 PWs) bands (ev): -41.2249 -41.2249 -41.2219 -41.2219 -20.2139 -20.2139 -20.1970 -20.1970 -19.7466 -19.7466 -19.7001 -19.7001 -19.6910 -19.6910 -19.6489 -19.6489 -13.1301 -13.1301 -12.9444 -12.9444 -11.0127 -11.0127 -11.0030 -11.0030 -10.5790 -10.5790 -10.5348 -10.5348 -10.4488 -10.4488 -10.3610 -10.3610 -1.8263 -1.8263 -1.4223 -1.4223 1.1677 1.1677 1.2672 1.2672 1.4412 1.4412 1.5076 1.5076 1.9291 1.9291 2.4649 2.4649 3.3611 3.3611 3.6189 3.6189 3.6235 3.6235 3.9765 3.9765 4.5393 4.5393 4.5599 4.5599 4.7634 4.7634 5.1373 5.1373 5.2722 5.2722 5.3014 5.3014 5.4703 5.4703 5.5694 5.5694 5.5857 5.5857 5.7623 5.7623 5.9245 5.9245 5.9384 5.9384 11.4170 11.4170 11.4634 11.4634 11.6960 11.6960 11.7228 11.7228 11.8245 11.8245 11.9168 11.9168 11.9515 11.9515 12.3105 12.3105 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 = 0.4000-0.2577 0.4758 ( 5756 PWs) bands (ev): -41.2240 -41.2240 -41.2228 -41.2228 -20.2099 -20.2099 -20.2029 -20.2029 -19.7454 -19.7454 -19.7169 -19.7169 -19.6730 -19.6730 -19.6481 -19.6481 -13.0848 -13.0848 -13.0154 -13.0154 -11.0856 -11.0856 -11.0819 -11.0819 -10.5599 -10.5599 -10.5312 -10.5312 -10.3320 -10.3320 -10.2842 -10.2842 -1.8114 -1.8114 -1.6585 -1.6585 1.1025 1.1025 1.1719 1.1719 1.3602 1.3602 1.4886 1.4886 2.5023 2.5023 2.8438 2.8438 3.4300 3.4300 3.4834 3.4834 3.6893 3.6893 3.7919 3.7919 4.5571 4.5571 4.7524 4.7524 5.0333 5.0333 5.0846 5.0846 5.2163 5.2163 5.3483 5.3483 5.3558 5.3558 5.4132 5.4132 5.6111 5.6111 5.6156 5.6156 5.6803 5.6803 5.7198 5.7198 11.2514 11.2514 11.3210 11.3210 11.7385 11.7385 11.7764 11.7764 11.9017 11.9017 11.9090 11.9090 11.9199 11.9199 12.4010 12.4010 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 = 0.4000-0.0380 0.1190 ( 5703 PWs) bands (ev): -41.2266 -41.2266 -41.2202 -41.2202 -20.2227 -20.2227 -20.1876 -20.1876 -19.7469 -19.7469 -19.7113 -19.7113 -19.6826 -19.6826 -19.6486 -19.6486 -13.1941 -13.1941 -12.8317 -12.8317 -11.1123 -11.1123 -10.9729 -10.9729 -10.5219 -10.5219 -10.5128 -10.5128 -10.4652 -10.4652 -10.3940 -10.3940 -1.9681 -1.9681 -1.3351 -1.3351 0.9981 0.9981 1.2587 1.2587 1.4333 1.4333 1.5936 1.5936 2.0470 2.0470 2.4676 2.4676 3.2627 3.2627 3.4671 3.4671 3.7752 3.7752 4.0374 4.0374 4.1615 4.1615 4.5049 4.5049 4.7698 4.7698 4.9519 4.9519 5.2083 5.2083 5.4344 5.4344 5.5126 5.5126 5.6523 5.6523 5.8518 5.8518 5.9130 5.9130 6.0501 6.0501 6.1775 6.1775 11.3548 11.3548 11.4640 11.4640 11.5007 11.5007 11.8234 11.8234 11.8954 11.8954 12.0215 12.0215 12.0909 12.0909 12.4509 12.4509 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 = 0.4000-0.0380 0.3569 ( 5712 PWs) bands (ev): -41.2257 -41.2257 -41.2211 -41.2211 -20.2182 -20.2182 -20.1936 -20.1936 -19.7491 -19.7491 -19.7048 -19.7048 -19.6873 -19.6873 -19.6468 -19.6468 -13.1204 -13.1204 -12.9013 -12.9013 -11.2245 -11.2245 -10.9314 -10.9314 -10.5687 -10.5687 -10.4931 -10.4931 -10.4429 -10.4429 -10.3212 -10.3212 -1.9994 -1.9994 -1.3089 -1.3089 0.9310 0.9310 1.3608 1.3608 1.3928 1.3928 1.6395 1.6395 2.0238 2.0238 2.6002 2.6002 3.3371 3.3371 3.7181 3.7181 3.7640 3.7640 3.8762 3.8762 4.4016 4.4016 4.6785 4.6785 4.7241 4.7241 4.7307 4.7307 5.1928 5.1928 5.2210 5.2210 5.4440 5.4440 5.6394 5.6394 5.7277 5.7277 5.8580 5.8580 5.8954 5.8954 6.1479 6.1479 11.2676 11.2676 11.5866 11.5866 11.6014 11.6014 11.6454 11.6454 11.8729 11.8729 11.8956 11.8956 11.9707 11.9707 12.5754 12.5754 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 = 0.4000-0.0380 0.5948 ( 5733 PWs) bands (ev): -41.2249 -41.2249 -41.2219 -41.2219 -20.2143 -20.2143 -20.1987 -20.1987 -19.7483 -19.7483 -19.7092 -19.7092 -19.6825 -19.6825 -19.6472 -19.6472 -13.0098 -13.0098 -13.0080 -13.0080 -11.2825 -11.2825 -10.9251 -10.9251 -10.5464 -10.5464 -10.5300 -10.5300 -10.3621 -10.3621 -10.3394 -10.3394 -2.0061 -2.0061 -1.3004 -1.3004 0.8478 0.8478 1.2899 1.2899 1.5267 1.5267 1.5779 1.5779 2.4106 2.4106 2.4507 2.4507 3.3687 3.3687 3.5290 3.5290 3.8411 3.8411 3.9171 3.9171 4.5630 4.5630 4.7014 4.7014 4.7323 4.7323 4.9703 4.9703 5.0197 5.0197 5.2166 5.2166 5.3772 5.3772 5.4804 5.4804 5.6078 5.6078 5.7724 5.7724 5.9088 5.9088 6.0423 6.0423 11.2085 11.2085 11.5491 11.5491 11.6372 11.6372 11.6899 11.6899 11.8606 11.8606 11.8904 11.8904 12.1363 12.1363 12.3311 12.3311 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 9.3740 ev ! total energy = -496.65925720 Ry Harris-Foulkes estimate = -496.65925720 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -153.91954165 Ry hartree contribution = 120.45208982 Ry xc contribution = -118.33387160 Ry ewald contribution = -344.85793378 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file ScAsO4.save init_run : 4.25s CPU 4.37s WALL ( 1 calls) electrons : 271.38s CPU 274.40s WALL ( 1 calls) Called by init_run: wfcinit : 3.86s CPU 3.90s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 239.08s CPU 241.74s WALL ( 20 calls) sum_band : 30.56s CPU 30.89s WALL ( 20 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.14s CPU 0.13s WALL ( 21 calls) newd : 1.46s CPU 1.50s WALL ( 21 calls) mix_rho : 0.09s CPU 0.10s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.54s WALL ( 1599 calls) cegterg : 234.05s CPU 236.38s WALL ( 780 calls) Called by sum_band: sum_band:bec : 2.74s CPU 2.79s WALL ( 780 calls) addusdens : 1.23s CPU 1.25s WALL ( 20 calls) Called by *egterg: h_psi : 139.91s CPU 141.40s WALL ( 3672 calls) s_psi : 10.45s CPU 10.54s WALL ( 3672 calls) g_psi : 0.32s CPU 0.28s WALL ( 2853 calls) cdiaghg : 62.32s CPU 62.88s WALL ( 3633 calls) cegterg:over : 9.11s CPU 9.27s WALL ( 2853 calls) cegterg:upda : 6.82s CPU 7.00s WALL ( 2853 calls) cegterg:last : 2.66s CPU 2.72s WALL ( 821 calls) cdiaghg:chol : 3.84s CPU 3.81s WALL ( 3633 calls) cdiaghg:inve : 2.69s CPU 2.80s WALL ( 3633 calls) cdiaghg:para : 5.09s CPU 5.02s WALL ( 7266 calls) Called by h_psi: h_psi:vloc : 121.75s CPU 123.16s WALL ( 3672 calls) h_psi:vnl : 17.66s CPU 17.78s WALL ( 3672 calls) add_vuspsi : 9.02s CPU 9.01s WALL ( 3672 calls) General routines calbec : 11.62s CPU 11.79s WALL ( 4452 calls) fft : 0.24s CPU 0.27s WALL ( 635 calls) ffts : 0.06s CPU 0.04s WALL ( 164 calls) fftw : 133.93s CPU 135.48s WALL ( 1006884 calls) interpolate : 0.12s CPU 0.12s WALL ( 164 calls) Parallel routines fft_scatter : 43.85s CPU 45.27s WALL ( 1007683 calls) PWSCF : 4m41.10s CPU 4m45.94s WALL This run was terminated on: 13:24:15 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=