Program PWSCF v.5.1.1 starts on 23Jun2015 at 11: 2: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 23 7 5671 645 121 Max 100 24 8 5678 671 128 Sum 4783 1145 367 272379 31689 5981 bravais-lattice index = 14 lattice parameter (alat) = 11.5119 a.u. unit-cell volume = 998.2625 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.511912 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.147170 celldm(5)= -0.147170 celldm(6)= -0.705659 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.705659 0.708551 0.000000 ) a(3) = ( -0.147170 -0.354276 0.923488 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.995919 0.541426 ) b(2) = ( 0.000000 1.411331 0.541426 ) b(3) = ( 0.000000 0.000000 1.082851 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /home/autes/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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 70 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2707128), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5414257), wk = 0.0069444 k( 4) = ( 0.0000000 0.2352218 0.0902376), wk = 0.0138889 k( 5) = ( 0.0000000 0.2352218 0.3609505), wk = 0.0138889 k( 6) = ( 0.0000000 0.2352218 -0.4511881), wk = 0.0138889 k( 7) = ( 0.0000000 0.2352218 -0.1804752), wk = 0.0138889 k( 8) = ( 0.0000000 0.4704435 0.1804752), wk = 0.0138889 k( 9) = ( 0.0000000 0.4704435 0.4511881), wk = 0.0138889 k( 10) = ( 0.0000000 0.4704435 -0.3609505), wk = 0.0138889 k( 11) = ( 0.0000000 0.4704435 -0.0902376), wk = 0.0138889 k( 12) = ( 0.0000000 -0.7056653 -0.2707128), wk = 0.0138889 k( 13) = ( 0.0000000 -0.7056653 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1659864 0.0902376), wk = 0.0138889 k( 15) = ( 0.1666667 0.1659864 0.3609505), wk = 0.0138889 k( 16) = ( 0.1666667 0.1659864 -0.4511881), wk = 0.0138889 k( 17) = ( 0.1666667 0.1659864 -0.1804752), wk = 0.0138889 k( 18) = ( 0.1666667 0.4012082 0.1804752), wk = 0.0138889 k( 19) = ( 0.1666667 0.4012082 0.4511881), wk = 0.0138889 k( 20) = ( 0.1666667 0.4012082 -0.3609505), wk = 0.0138889 k( 21) = ( 0.1666667 0.4012082 -0.0902376), wk = 0.0138889 k( 22) = ( 0.1666667 0.6364300 0.2707128), wk = 0.0277778 k( 23) = ( 0.1666667 0.6364300 0.5414257), wk = 0.0138889 k( 24) = ( 0.1666667 0.6364300 -0.0000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5396788 -0.1804752), wk = 0.0138889 k( 26) = ( 0.1666667 -0.5396788 0.0902376), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5396788 -0.7219009), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5396788 -0.4511881), wk = 0.0138889 k( 29) = ( 0.1666667 -0.3044571 -0.0902376), wk = 0.0138889 k( 30) = ( 0.1666667 -0.3044571 0.1804752), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3044571 -0.6316633), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3044571 -0.3609505), wk = 0.0138889 k( 33) = ( 0.1666667 -0.0692353 0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.0692353 0.2707128), wk = 0.0277778 k( 35) = ( 0.1666667 -0.0692353 -0.5414257), wk = 0.0138889 k( 36) = ( 0.3333333 0.3319729 0.1804752), wk = 0.0138889 k( 37) = ( 0.3333333 0.3319729 0.4511881), wk = 0.0138889 k( 38) = ( 0.3333333 0.3319729 -0.3609505), wk = 0.0138889 k( 39) = ( 0.3333333 0.3319729 -0.0902376), wk = 0.0138889 k( 40) = ( 0.3333333 0.5671947 0.2707128), wk = 0.0277778 k( 41) = ( 0.3333333 0.5671947 0.5414257), wk = 0.0138889 k( 42) = ( 0.3333333 0.5671947 -0.0000000), wk = 0.0138889 k( 43) = ( 0.3333333 0.8024164 0.3609505), wk = 0.0138889 k( 44) = ( 0.3333333 0.8024164 0.6316633), wk = 0.0138889 k( 45) = ( 0.3333333 0.8024164 -0.1804752), wk = 0.0138889 k( 46) = ( 0.3333333 0.8024164 0.0902376), wk = 0.0138889 k( 47) = ( 0.3333333 -0.3736924 -0.0902376), wk = 0.0138889 k( 48) = ( 0.3333333 -0.3736924 0.1804752), wk = 0.0138889 k( 49) = ( 0.3333333 -0.3736924 -0.6316633), wk = 0.0138889 k( 50) = ( 0.3333333 -0.3736924 -0.3609505), wk = 0.0138889 k( 51) = ( 0.3333333 -0.1384706 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.1384706 0.2707128), wk = 0.0277778 k( 53) = ( 0.3333333 -0.1384706 -0.5414257), wk = 0.0138889 k( 54) = ( 0.3333333 0.0967511 0.0902376), wk = 0.0138889 k( 55) = ( 0.3333333 0.0967511 0.3609505), wk = 0.0138889 k( 56) = ( 0.3333333 0.0967511 -0.4511881), wk = 0.0138889 k( 57) = ( 0.3333333 0.0967511 -0.1804752), wk = 0.0138889 k( 58) = ( -0.5000000 -0.4979593 -0.2707128), wk = 0.0138889 k( 59) = ( -0.5000000 -0.4979593 0.0000000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.2627376 -0.1804752), wk = 0.0138889 k( 61) = ( -0.5000000 -0.2627376 0.0902376), wk = 0.0138889 k( 62) = ( -0.5000000 -0.2627376 -0.7219009), wk = 0.0138889 k( 63) = ( -0.5000000 -0.2627376 -0.4511881), wk = 0.0138889 k( 64) = ( -0.5000000 -0.0275158 -0.0902376), wk = 0.0138889 k( 65) = ( -0.5000000 -0.0275158 0.1804752), wk = 0.0138889 k( 66) = ( -0.5000000 -0.0275158 -0.6316633), wk = 0.0138889 k( 67) = ( -0.5000000 -0.0275158 -0.3609505), wk = 0.0138889 k( 68) = ( -0.5000000 -1.2036246 -0.5414257), wk = 0.0069444 k( 69) = ( -0.5000000 -1.2036246 -0.2707128), wk = 0.0138889 k( 70) = ( -0.5000000 -1.2036246 -1.0828514), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0138889 k( 15) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0138889 k( 18) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 22) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 35) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 36) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0138889 k( 37) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0138889 k( 38) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0138889 k( 39) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0138889 k( 40) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0277778 k( 41) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 42) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 53) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 58) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 59) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 61) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 62) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 63) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 64) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 65) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 66) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 69) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 272379 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 31689 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 172, 52) NL pseudopotentials 0.16 Mb ( 86, 124) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5678) G-vector shells 0.02 Mb ( 2561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 172, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.20 Mb ( 124, 2, 52) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 43.99136, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 44.4 secs per-process dynamical memory: 55.3 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 5.1 total cpu time spent up to now is 92.1 secs total energy = -282.58027160 Ry Harris-Foulkes estimate = -282.60400059 Ry estimated scf accuracy < 0.09379281 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 106.4 secs total energy = -282.57495381 Ry Harris-Foulkes estimate = -282.58382811 Ry estimated scf accuracy < 0.03142491 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-05, avg # of iterations = 2.8 total cpu time spent up to now is 126.1 secs total energy = -282.57961221 Ry Harris-Foulkes estimate = -282.58182362 Ry estimated scf accuracy < 0.00520045 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 5.1 total cpu time spent up to now is 152.6 secs total energy = -282.58058505 Ry Harris-Foulkes estimate = -282.58115561 Ry estimated scf accuracy < 0.00203904 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-06, avg # of iterations = 2.1 total cpu time spent up to now is 169.0 secs total energy = -282.58083040 Ry Harris-Foulkes estimate = -282.58085423 Ry estimated scf accuracy < 0.00009000 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 3.2 total cpu time spent up to now is 190.3 secs total energy = -282.58085902 Ry Harris-Foulkes estimate = -282.58086420 Ry estimated scf accuracy < 0.00002506 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 2.0 total cpu time spent up to now is 205.1 secs total energy = -282.58085727 Ry Harris-Foulkes estimate = -282.58086081 Ry estimated scf accuracy < 0.00000855 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 3.0 total cpu time spent up to now is 228.5 secs total energy = -282.58086115 Ry Harris-Foulkes estimate = -282.58086083 Ry estimated scf accuracy < 0.00000084 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.0 total cpu time spent up to now is 251.8 secs total energy = -282.58086169 Ry Harris-Foulkes estimate = -282.58086149 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 272.9 secs total energy = -282.58086198 Ry Harris-Foulkes estimate = -282.58086179 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.1 total cpu time spent up to now is 286.5 secs total energy = -282.58086206 Ry Harris-Foulkes estimate = -282.58086198 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-11, avg # of iterations = 2.6 total cpu time spent up to now is 305.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3965 PWs) bands (ev): -6.7873 -6.7873 -4.0084 -4.0084 -4.0008 -4.0008 -2.3573 -2.3573 -2.2756 -2.2756 -2.1520 -2.1520 -2.0188 -2.0188 -1.6870 -1.6870 -1.6093 -1.6093 -1.5865 -1.5865 -1.4421 -1.4421 -1.3530 -1.3530 -1.3170 -1.3170 -0.0183 -0.0183 1.2740 1.2740 2.4034 2.4034 3.9404 3.9404 4.0250 4.0250 4.4812 4.4812 4.5351 4.5351 5.6487 5.6487 5.6761 5.6761 6.8452 6.8452 9.4668 9.4668 9.7712 9.7712 9.8227 9.8227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2707 ( 3957 PWs) bands (ev): -6.6665 -6.6657 -4.3378 -4.3294 -3.9519 -3.9393 -2.4665 -2.3645 -2.2747 -2.2317 -2.1806 -2.1061 -2.0705 -2.0463 -1.7190 -1.7171 -1.6324 -1.5761 -1.5531 -1.5256 -1.4941 -1.4805 -1.3960 -1.3157 -1.2974 -1.2658 -0.1396 -0.1024 1.5570 1.5673 2.6059 2.6441 3.8854 3.9668 4.0563 4.0939 4.5433 4.6841 4.8265 4.8282 5.3253 5.4065 5.4882 5.4957 7.4390 7.4463 9.3224 9.3310 9.3890 9.4149 10.3495 10.3525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5414 ( 3976 PWs) bands (ev): -6.5163 -6.5163 -4.6633 -4.6633 -3.8799 -3.8799 -2.4896 -2.4896 -2.2514 -2.2514 -2.1574 -2.1574 -2.0397 -2.0397 -1.7577 -1.7577 -1.6131 -1.6131 -1.5355 -1.5355 -1.4790 -1.4790 -1.3527 -1.3527 -1.2676 -1.2676 -0.1899 -0.1899 1.7827 1.7827 2.8655 2.8655 3.9822 3.9822 4.1178 4.1178 4.5285 4.5285 4.9804 4.9804 5.2742 5.2742 5.9178 5.9178 8.0554 8.0554 8.6143 8.6143 8.6577 8.6577 9.8563 9.8563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2352 0.0902 ( 3952 PWs) bands (ev): -6.6349 -6.6345 -4.5927 -4.5875 -3.5476 -3.5352 -2.4016 -2.3368 -2.2640 -2.2335 -2.1681 -2.0780 -2.0455 -2.0134 -1.7153 -1.6459 -1.6150 -1.6020 -1.5600 -1.4937 -1.4410 -1.4097 -1.3637 -1.3154 -1.2707 -1.2312 -0.4252 -0.3688 1.4700 1.4895 2.4325 2.4780 3.2315 3.2661 3.6088 3.6240 4.2510 4.3539 4.6164 4.7012 5.4824 5.5934 6.2375 6.2812 8.1674 8.2033 8.9697 9.0380 10.0028 10.0382 10.2317 10.3482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2352 0.3610 ( 3954 PWs) bands (ev): -6.4704 -6.4691 -4.7573 -4.7487 -3.7075 -3.6898 -2.5314 -2.4569 -2.2415 -2.2069 -2.1652 -2.1322 -2.0436 -2.0135 -1.8000 -1.6840 -1.6168 -1.5683 -1.5299 -1.5147 -1.4896 -1.4155 -1.3974 -1.3008 -1.2863 -1.2119 -0.3745 -0.3395 1.7446 1.7619 2.3368 2.3744 3.7340 3.7620 3.8219 3.8605 4.5509 4.6424 4.8041 4.8842 5.5503 5.5829 5.8124 5.8811 8.1539 8.1985 8.9860 9.0174 9.4548 9.4956 9.8611 9.9517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2352-0.4512 ( 3952 PWs) bands (ev): -6.4175 -6.4160 -4.8216 -4.8117 -3.7333 -3.7110 -2.5629 -2.5012 -2.2330 -2.1982 -2.1685 -2.1478 -2.0333 -2.0029 -1.8508 -1.6877 -1.6104 -1.5601 -1.5301 -1.5212 -1.4924 -1.4173 -1.3886 -1.3183 -1.2853 -1.2077 -0.3562 -0.3330 1.8036 1.8148 2.3274 2.3490 3.7279 3.7474 4.0699 4.1021 4.5559 4.6284 5.0695 5.1455 5.3539 5.3969 5.8188 5.8679 8.1057 8.1530 8.8852 8.9365 9.1264 9.1650 9.8901 9.9626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2352-0.1805 ( 3953 PWs) bands (ev): -6.5948 -6.5942 -4.6264 -4.6201 -3.6019 -3.5873 -2.4406 -2.3583 -2.2611 -2.2255 -2.1664 -2.0831 -2.0586 -2.0179 -1.7164 -1.6563 -1.6333 -1.5904 -1.5525 -1.4940 -1.4534 -1.4219 -1.3803 -1.3074 -1.2688 -1.2250 -0.4144 -0.3585 1.5480 1.5695 2.3971 2.4478 3.3487 3.3840 3.7524 3.7806 4.2496 4.3005 4.6334 4.7089 5.5595 5.6675 6.0903 6.1392 8.2015 8.2391 9.1342 9.1859 9.7217 9.7977 10.1319 10.1782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4704 0.1805 ( 3953 PWs) bands (ev): -6.2286 -6.2272 -5.1517 -5.1427 -3.2775 -3.2321 -2.5248 -2.4775 -2.2255 -2.1276 -2.1167 -2.0970 -2.0373 -1.9708 -1.7747 -1.7289 -1.5804 -1.5165 -1.4936 -1.4885 -1.4406 -1.3860 -1.3526 -1.2973 -1.1922 -1.1495 -0.8807 -0.8410 1.4949 1.5020 2.3941 2.4056 2.7779 2.7944 3.7280 3.7735 4.1626 4.2355 4.4969 4.5684 5.7694 5.8950 6.2697 6.3425 8.7296 8.7466 8.9379 8.9740 9.6291 9.7112 10.2865 10.3228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4704 0.4512 ( 3939 PWs) bands (ev): -6.0897 -6.0860 -5.2406 -5.2325 -3.3502 -3.3151 -2.7257 -2.6464 -2.2062 -2.1606 -2.1358 -2.1131 -2.0621 -1.9494 -1.8945 -1.7065 -1.5813 -1.5141 -1.4983 -1.4775 -1.4517 -1.4028 -1.3776 -1.3649 -1.2748 -1.1679 -0.6760 -0.6220 1.3621 1.3734 2.6771 2.7129 3.0312 3.0338 3.9391 3.9708 4.4132 4.4864 4.8911 4.9433 5.5959 5.6366 5.9888 6.0380 8.1159 8.1538 8.8373 8.8676 9.2100 9.2342 10.0151 10.0319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4704-0.3610 ( 3947 PWs) bands (ev): -6.1308 -6.1280 -5.2123 -5.2040 -3.3341 -3.2937 -2.6700 -2.6045 -2.2110 -2.1545 -2.1312 -2.1069 -2.0560 -1.9614 -1.8516 -1.7135 -1.5825 -1.5085 -1.4997 -1.4784 -1.4500 -1.4033 -1.3686 -1.3519 -1.2497 -1.1689 -0.7241 -0.6761 1.3704 1.3814 2.6875 2.7136 2.8764 2.8882 3.8574 3.8843 4.4986 4.5943 4.7723 4.8211 5.5293 5.6132 6.0047 6.0511 8.4411 8.4929 8.8597 8.8856 9.1188 9.1616 10.2241 10.2552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4704-0.0902 ( 3934 PWs) bands (ev): -6.2604 -6.2594 -5.1341 -5.1248 -3.2536 -3.2085 -2.4699 -2.4270 -2.2302 -2.1293 -2.0993 -2.0803 -2.0443 -1.9641 -1.7841 -1.7098 -1.5751 -1.5232 -1.5022 -1.4841 -1.4404 -1.3731 -1.3476 -1.2743 -1.1765 -1.1288 -0.9545 -0.9069 1.6449 1.6480 2.2051 2.2143 2.7150 2.7339 3.5228 3.5718 4.1481 4.2554 4.5559 4.6380 5.7366 5.8669 6.3265 6.4016 8.8669 8.9014 9.2603 9.3083 9.7661 9.8452 10.2886 10.3191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7057-0.2707 ( 3954 PWs) bands (ev): -5.7762 -5.7762 -5.6048 -5.6048 -3.0011 -3.0011 -2.7864 -2.7864 -2.1566 -2.1566 -2.1274 -2.1274 -1.9692 -1.9692 -1.8053 -1.8053 -1.5418 -1.5418 -1.4722 -1.4722 -1.4268 -1.4268 -1.3318 -1.3318 -1.1028 -1.1028 -0.9814 -0.9814 1.3187 1.3187 2.1354 2.1354 3.1732 3.1732 4.0958 4.0958 4.2535 4.2535 4.9130 4.9130 5.3343 5.3343 5.7585 5.7585 8.5474 8.5474 9.1285 9.1285 9.2619 9.2619 10.5031 10.5032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7057 0.0000 ( 3949 PWs) bands (ev): -5.7821 -5.7800 -5.6025 -5.5962 -3.0297 -2.9661 -2.7890 -2.7481 -2.1889 -2.1578 -2.1244 -2.0739 -2.0456 -1.9411 -1.8887 -1.7616 -1.5615 -1.5258 -1.4900 -1.4696 -1.4562 -1.3996 -1.3607 -1.3372 -1.1932 -1.1185 -0.9629 -0.8455 1.4234 1.4313 2.1916 2.1979 3.1224 3.1579 3.5335 3.6274 4.4657 4.5355 4.6513 4.6736 5.6837 5.7923 5.8509 5.9202 8.5751 8.6073 8.9782 9.0082 9.4771 9.5273 10.0094 10.0218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1660 0.0902 ( 3952 PWs) bands (ev): -6.6349 -6.6345 -4.5927 -4.5875 -3.5476 -3.5352 -2.4016 -2.3368 -2.2640 -2.2335 -2.1681 -2.0780 -2.0455 -2.0134 -1.7153 -1.6459 -1.6150 -1.6020 -1.5600 -1.4937 -1.4410 -1.4097 -1.3637 -1.3154 -1.2707 -1.2312 -0.4252 -0.3688 1.4700 1.4895 2.4325 2.4780 3.2315 3.2661 3.6088 3.6240 4.2510 4.3539 4.6164 4.7012 5.4824 5.5934 6.2375 6.2812 8.1674 8.2033 8.9697 9.0380 10.0028 10.0381 10.2317 10.3489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1660 0.3610 ( 3954 PWs) bands (ev): -6.4704 -6.4691 -4.7573 -4.7487 -3.7075 -3.6898 -2.5314 -2.4569 -2.2415 -2.2069 -2.1652 -2.1322 -2.0436 -2.0135 -1.8000 -1.6840 -1.6168 -1.5683 -1.5299 -1.5147 -1.4896 -1.4155 -1.3974 -1.3008 -1.2863 -1.2119 -0.3745 -0.3395 1.7446 1.7619 2.3368 2.3744 3.7340 3.7620 3.8219 3.8605 4.5509 4.6424 4.8041 4.8842 5.5503 5.5829 5.8124 5.8811 8.1539 8.1985 8.9860 9.0174 9.4548 9.4955 9.8611 9.9519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1660-0.4512 ( 3952 PWs) bands (ev): -6.4175 -6.4160 -4.8216 -4.8117 -3.7333 -3.7110 -2.5629 -2.5012 -2.2330 -2.1982 -2.1685 -2.1478 -2.0333 -2.0029 -1.8508 -1.6877 -1.6104 -1.5601 -1.5301 -1.5212 -1.4924 -1.4173 -1.3886 -1.3183 -1.2853 -1.2077 -0.3562 -0.3330 1.8036 1.8148 2.3274 2.3490 3.7279 3.7474 4.0699 4.1021 4.5559 4.6284 5.0695 5.1455 5.3539 5.3969 5.8188 5.8679 8.1057 8.1530 8.8852 8.9365 9.1264 9.1650 9.8901 9.9626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1660-0.1805 ( 3953 PWs) bands (ev): -6.5948 -6.5942 -4.6264 -4.6201 -3.6020 -3.5873 -2.4406 -2.3583 -2.2611 -2.2255 -2.1664 -2.0831 -2.0586 -2.0179 -1.7164 -1.6563 -1.6333 -1.5904 -1.5525 -1.4940 -1.4534 -1.4219 -1.3803 -1.3074 -1.2688 -1.2250 -0.4144 -0.3585 1.5480 1.5695 2.3971 2.4478 3.3487 3.3840 3.7524 3.7806 4.2496 4.3005 4.6334 4.7089 5.5595 5.6675 6.0903 6.1392 8.2015 8.2391 9.1342 9.1859 9.7217 9.7976 10.1319 10.1782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4012 0.1805 ( 3937 PWs) bands (ev): -6.2717 -6.2708 -5.1281 -5.1187 -3.2445 -3.1997 -2.4475 -2.4097 -2.2313 -2.1318 -2.0843 -2.0758 -2.0518 -1.9594 -1.7928 -1.7004 -1.5716 -1.5250 -1.5079 -1.4819 -1.4404 -1.3673 -1.3451 -1.2693 -1.1692 -1.1195 -0.9838 -0.9329 1.7658 1.7777 2.0570 2.0754 2.6904 2.7105 3.4474 3.4973 4.1346 4.2443 4.6291 4.7094 5.6931 5.8230 6.3374 6.4085 8.9124 8.9462 9.6546 9.7062 9.7676 9.8063 10.0911 10.1967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4012 0.4512 ( 3944 PWs) bands (ev): -6.1325 -6.1294 -5.2239 -5.2152 -3.3153 -3.2794 -2.6649 -2.5997 -2.1889 -2.1716 -2.1347 -2.0978 -2.0578 -1.9317 -1.8763 -1.7364 -1.5687 -1.5108 -1.5036 -1.4757 -1.4626 -1.3978 -1.3755 -1.3465 -1.2614 -1.1336 -0.7409 -0.7179 1.7198 1.7328 2.3565 2.3757 2.7557 2.7704 3.9380 3.9949 4.3596 4.4512 4.8026 4.8880 5.6186 5.6621 5.9333 5.9671 8.2465 8.2933 9.3149 9.3490 9.5960 9.6563 9.9901 10.0154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4012-0.3610 ( 3950 PWs) bands (ev): -6.1736 -6.1713 -5.1938 -5.1850 -3.2996 -3.2590 -2.6025 -2.5574 -2.2016 -2.1621 -2.1162 -2.0899 -2.0650 -1.9420 -1.8281 -1.7438 -1.5697 -1.5106 -1.4991 -1.4835 -1.4554 -1.3898 -1.3647 -1.3379 -1.2392 -1.1334 -0.7948 -0.7705 1.7097 1.7193 2.2726 2.2833 2.7420 2.7643 3.8293 3.8823 4.3927 4.4906 4.7613 4.8186 5.5141 5.6258 5.9702 6.0166 8.6278 8.6897 9.2646 9.2878 9.5803 9.6536 10.0071 10.0883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4012-0.0902 ( 3935 PWs) bands (ev): -6.3037 -6.3031 -5.1087 -5.0990 -3.2211 -3.1769 -2.3961 -2.3312 -2.2509 -2.1062 -2.0871 -2.0635 -2.0455 -1.9648 -1.8182 -1.6496 -1.5685 -1.5362 -1.5228 -1.4716 -1.4361 -1.3754 -1.3394 -1.2129 -1.1405 -1.1072 -1.0697 -1.0130 1.8158 1.8454 2.0362 2.0647 2.6346 2.6535 3.1406 3.1767 4.0331 4.1409 4.8813 4.9393 5.6617 5.7906 6.3834 6.4524 9.2071 9.2747 9.7422 9.7903 9.9099 10.0020 10.2057 10.2301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6364 0.2707 ( 3947 PWs) bands (ev): -5.7808 -5.7789 -5.6034 -5.5980 -3.0266 -2.9706 -2.7914 -2.7551 -2.1831 -2.1555 -2.1280 -2.0913 -2.0232 -1.9437 -1.8745 -1.7658 -1.5584 -1.5281 -1.4882 -1.4632 -1.4566 -1.4030 -1.3588 -1.3306 -1.1831 -1.1061 -0.9797 -0.8636 1.3947 1.4017 2.1798 2.1871 3.1086 3.1230 3.7006 3.7721 4.3896 4.4701 4.6804 4.7356 5.5815 5.6352 5.9120 5.9379 8.4827 8.5057 9.0050 9.0490 9.5546 9.5796 10.0798 10.1193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6364 0.5414 ( 3929 PWs) bands (ev): -5.7231 -5.7216 -5.6597 -5.6578 -2.9585 -2.9355 -2.8827 -2.8074 -2.1514 -2.1364 -2.1084 -2.1007 -2.0808 -1.9172 -1.8404 -1.8206 -1.5003 -1.4879 -1.4673 -1.4619 -1.4564 -1.4342 -1.3984 -1.3763 -1.1224 -1.0938 -1.0871 -0.9622 1.8026 1.8038 2.1212 2.1286 3.1157 3.1530 3.2901 3.3509 4.4418 4.5229 4.5955 4.6285 5.7149 5.7914 5.9528 6.0000 8.5473 8.5760 9.0753 9.0943 9.3411 9.3652 9.8240 9.8418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6364-0.0000 ( 3950 PWs) bands (ev): -5.8201 -5.8182 -5.5645 -5.5548 -3.0681 -2.9777 -2.6923 -2.6603 -2.2352 -2.1841 -2.1320 -2.0644 -2.0620 -1.9678 -1.9495 -1.7305 -1.6253 -1.5428 -1.5152 -1.4906 -1.4449 -1.3959 -1.3491 -1.3236 -1.2444 -1.1785 -0.7993 -0.6757 1.2568 1.2755 2.4568 2.4873 2.9519 2.9840 3.4101 3.4979 3.8312 3.8845 5.3339 5.3835 5.8442 5.9598 6.0569 6.1360 8.1205 8.1568 9.2837 9.3179 9.6716 9.7364 10.1506 10.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5397-0.1805 ( 3947 PWs) bands (ev): -6.1309 -6.1280 -5.2123 -5.2040 -3.3341 -3.2937 -2.6701 -2.6046 -2.2110 -2.1545 -2.1311 -2.1070 -2.0559 -1.9614 -1.8516 -1.7136 -1.5826 -1.5083 -1.4998 -1.4785 -1.4503 -1.4031 -1.3681 -1.3519 -1.2496 -1.1688 -0.7242 -0.6762 1.3704 1.3815 2.6875 2.7136 2.8766 2.8884 3.8572 3.8842 4.4985 4.5943 4.7722 4.8210 5.5296 5.6135 6.0046 6.0510 8.4410 8.4928 8.8597 8.8855 9.1189 9.1617 10.2241 10.2552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5397 0.0902 ( 3943 PWs) bands (ev): -6.1625 -6.1601 -5.1983 -5.1897 -3.3090 -3.2684 -2.6220 -2.5689 -2.2053 -2.1573 -2.1226 -2.0957 -2.0618 -1.9475 -1.8341 -1.7340 -1.5743 -1.5086 -1.4994 -1.4826 -1.4544 -1.3937 -1.3646 -1.3422 -1.2422 -1.1428 -0.7750 -0.7441 1.5673 1.5777 2.4637 2.4790 2.7558 2.7745 3.8265 3.8693 4.4227 4.5208 4.7534 4.8108 5.5246 5.6256 5.9967 6.0409 8.6134 8.6849 9.1017 9.1517 9.2703 9.3175 10.1946 10.2373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5397-0.7219 ( 3954 PWs) bands (ev): -6.0332 -6.0286 -5.2627 -5.2553 -3.3939 -3.3590 -2.7961 -2.7101 -2.2125 -2.1719 -2.1414 -2.1029 -2.0522 -1.9925 -1.9148 -1.6845 -1.5840 -1.5266 -1.5003 -1.4675 -1.4405 -1.4135 -1.3839 -1.3746 -1.2631 -1.2383 -0.6032 -0.5157 1.1411 1.1493 2.9404 2.9677 3.0478 3.0741 4.3007 4.3281 4.5808 4.6321 5.0472 5.0591 5.4032 5.4745 5.7843 5.8303 8.0618 8.0981 8.6147 8.6268 9.0435 9.0674 10.3711 10.4191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5397-0.4512 ( 3952 PWs) bands (ev): -5.9917 -5.9861 -5.2874 -5.2805 -3.4111 -3.3818 -2.8445 -2.7488 -2.2095 -2.1756 -2.1453 -2.1007 -2.0599 -1.9920 -1.9458 -1.6803 -1.5770 -1.5346 -1.5023 -1.4712 -1.4350 -1.4118 -1.3917 -1.3749 -1.2878 -1.2459 -0.5615 -0.4628 1.0887 1.0958 2.9085 2.9412 3.3048 3.3251 4.2291 4.2849 4.6369 4.6877 5.0246 5.0773 5.5621 5.5864 5.8050 5.8385 7.7056 7.7266 8.6951 8.7263 9.1337 9.1484 10.0852 10.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3045-0.0902 ( 3959 PWs) bands (ev): -6.5357 -6.5348 -4.6839 -4.6766 -3.6618 -3.6469 -2.4875 -2.4027 -2.2520 -2.2162 -2.1648 -2.1077 -2.0540 -2.0190 -1.7460 -1.6765 -1.6269 -1.5784 -1.5414 -1.5003 -1.4769 -1.4188 -1.3942 -1.2988 -1.2777 -1.2180 -0.3963 -0.3484 1.6514 1.6725 2.3619 2.4103 3.5187 3.5536 3.8280 3.8752 4.3981 4.4382 4.6596 4.7168 5.6235 5.6946 5.9231 5.9672 8.2122 8.2534 9.1282 9.1645 9.4939 9.5834 10.1023 10.1681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3045 0.1805 ( 3950 PWs) bands (ev): -6.4951 -6.4940 -4.7026 -4.6944 -3.7293 -3.7108 -2.5232 -2.4321 -2.2451 -2.2151 -2.1618 -2.1142 -2.0548 -2.0172 -1.7822 -1.6821 -1.6116 -1.5689 -1.5390 -1.5037 -1.4682 -1.4205 -1.3992 -1.3040 -1.2678 -1.2240 -0.4092 -0.3602 1.6448 1.6632 2.4850 2.5250 3.5450 3.5819 3.9004 3.9577 4.4264 4.4550 4.8266 4.8774 5.5635 5.5912 5.9485 6.0184 8.2916 8.3304 9.0032 9.0597 9.4426 9.4903 9.8008 9.9047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3045-0.6317 ( 3945 PWs) bands (ev): -6.3148 -6.3124 -4.8413 -4.8307 -3.9093 -3.8878 -2.6515 -2.5672 -2.2323 -2.1841 -2.1629 -2.1388 -2.0558 -2.0044 -1.8833 -1.7102 -1.5862 -1.5526 -1.5185 -1.4949 -1.4717 -1.4193 -1.3979 -1.3171 -1.2720 -1.2252 -0.4379 -0.3916 1.5906 1.6142 2.7502 2.7851 3.9366 3.9695 4.1697 4.2080 5.0069 5.0475 5.1261 5.2128 5.2740 5.3155 5.9426 6.0092 8.1903 8.2325 8.5631 8.6241 8.8825 8.9531 9.3146 9.3490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3045-0.3610 ( 3957 PWs) bands (ev): -6.3687 -6.3668 -4.7910 -4.7814 -3.8719 -3.8518 -2.6171 -2.5278 -2.2344 -2.1958 -2.1596 -2.1326 -2.0617 -2.0047 -1.8567 -1.7033 -1.5883 -1.5544 -1.5279 -1.4970 -1.4656 -1.4199 -1.4081 -1.3061 -1.2698 -1.2278 -0.4328 -0.3877 1.6172 1.6388 2.6955 2.7271 3.7651 3.8137 4.0845 4.1433 4.8372 4.8855 5.0946 5.1317 5.3018 5.3654 5.9621 6.0563 8.3142 8.3535 8.6292 8.6764 8.9310 8.9770 9.6954 9.7280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0692 0.0000 ( 3951 PWs) bands (ev): -6.7298 -6.7292 -4.1743 -4.1658 -3.9814 -3.9713 -2.4282 -2.3436 -2.2768 -2.2454 -2.1720 -2.1232 -2.0437 -2.0396 -1.7039 -1.7023 -1.6276 -1.5966 -1.5635 -1.5396 -1.4716 -1.4632 -1.3934 -1.3309 -1.3049 -1.2778 -0.0896 -0.0588 1.4228 1.4313 2.4933 2.5221 3.8908 3.9675 4.0591 4.0805 4.5190 4.6042 4.6464 4.6638 5.4541 5.5244 5.5399 5.5680 7.1263 7.1328 9.3952 9.4622 9.7009 9.7020 10.3174 10.3600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0692 0.2707 ( 3957 PWs) bands (ev): -6.6076 -6.6066 -4.3133 -4.3030 -4.1156 -4.1025 -2.5041 -2.4014 -2.2848 -2.2094 -2.1404 -2.1027 -2.0918 -2.0578 -1.7838 -1.6972 -1.6190 -1.5800 -1.5400 -1.5129 -1.4750 -1.4530 -1.3944 -1.3549 -1.2726 -1.2500 -0.2292 -0.1818 1.7266 1.7542 2.6424 2.6877 3.6936 3.7281 4.3036 4.3852 4.6949 4.7463 4.9002 4.9709 5.0327 5.1084 5.8973 5.9761 7.4879 7.5003 9.1441 9.1537 9.5656 9.5748 10.1175 10.1789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0692-0.5414 ( 3948 PWs) bands (ev): -6.4556 -6.4548 -4.6391 -4.6353 -4.0518 -4.0418 -2.5505 -2.5104 -2.2761 -2.1933 -2.1703 -2.1330 -2.0541 -2.0275 -1.8345 -1.7324 -1.6093 -1.5820 -1.5316 -1.4939 -1.4889 -1.4518 -1.3541 -1.3430 -1.2948 -1.2295 -0.3093 -0.2867 1.9583 1.9807 2.8257 2.8263 3.5924 3.6882 4.4286 4.5108 4.5271 4.5536 5.4109 5.4430 5.4822 5.5784 5.8636 5.9177 7.9258 7.9466 8.5929 8.6254 8.6750 8.7166 9.9063 9.9753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3320 0.1805 ( 3953 PWs) bands (ev): -6.2286 -6.2272 -5.1517 -5.1427 -3.2775 -3.2321 -2.5248 -2.4775 -2.2255 -2.1276 -2.1167 -2.0970 -2.0373 -1.9708 -1.7747 -1.7289 -1.5804 -1.5165 -1.4936 -1.4885 -1.4406 -1.3860 -1.3526 -1.2973 -1.1922 -1.1495 -0.8807 -0.8410 1.4949 1.5020 2.3941 2.4056 2.7779 2.7944 3.7280 3.7735 4.1626 4.2355 4.4969 4.5684 5.7694 5.8950 6.2697 6.3425 8.7296 8.7466 8.9379 8.9740 9.6291 9.7112 10.2865 10.3229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3320 0.4512 ( 3939 PWs) bands (ev): -6.0897 -6.0860 -5.2406 -5.2325 -3.3502 -3.3151 -2.7257 -2.6464 -2.2062 -2.1606 -2.1358 -2.1131 -2.0621 -1.9494 -1.8945 -1.7065 -1.5813 -1.5141 -1.4983 -1.4775 -1.4517 -1.4028 -1.3776 -1.3649 -1.2748 -1.1679 -0.6760 -0.6220 1.3621 1.3734 2.6771 2.7129 3.0312 3.0338 3.9391 3.9708 4.4132 4.4864 4.8911 4.9433 5.5959 5.6366 5.9888 6.0380 8.1159 8.1538 8.8373 8.8676 9.2100 9.2342 10.0151 10.0320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3320-0.3610 ( 3947 PWs) bands (ev): -6.1308 -6.1280 -5.2123 -5.2040 -3.3341 -3.2937 -2.6700 -2.6045 -2.2110 -2.1545 -2.1312 -2.1069 -2.0560 -1.9614 -1.8516 -1.7135 -1.5825 -1.5085 -1.4997 -1.4784 -1.4500 -1.4033 -1.3686 -1.3519 -1.2497 -1.1689 -0.7241 -0.6761 1.3704 1.3814 2.6875 2.7136 2.8764 2.8882 3.8574 3.8843 4.4986 4.5943 4.7723 4.8211 5.5293 5.6132 6.0047 6.0511 8.4411 8.4929 8.8597 8.8856 9.1188 9.1616 10.2241 10.2552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3320-0.0902 ( 3934 PWs) bands (ev): -6.2604 -6.2594 -5.1341 -5.1248 -3.2536 -3.2085 -2.4699 -2.4270 -2.2302 -2.1293 -2.0993 -2.0803 -2.0443 -1.9641 -1.7841 -1.7098 -1.5751 -1.5232 -1.5022 -1.4841 -1.4404 -1.3731 -1.3476 -1.2743 -1.1765 -1.1288 -0.9545 -0.9069 1.6449 1.6480 2.2051 2.2143 2.7150 2.7339 3.5228 3.5718 4.1481 4.2554 4.5559 4.6380 5.7366 5.8669 6.3265 6.4016 8.8669 8.9014 9.2603 9.3083 9.7661 9.8452 10.2886 10.3190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5672 0.2707 ( 3947 PWs) bands (ev): -5.7808 -5.7789 -5.6034 -5.5980 -3.0266 -2.9706 -2.7914 -2.7551 -2.1831 -2.1555 -2.1280 -2.0913 -2.0232 -1.9437 -1.8745 -1.7658 -1.5584 -1.5281 -1.4882 -1.4632 -1.4566 -1.4030 -1.3588 -1.3306 -1.1831 -1.1061 -0.9797 -0.8636 1.3947 1.4017 2.1798 2.1871 3.1086 3.1230 3.7006 3.7721 4.3896 4.4701 4.6804 4.7356 5.5815 5.6352 5.9120 5.9379 8.4827 8.5057 9.0050 9.0490 9.5546 9.5796 10.0798 10.1193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5672 0.5414 ( 3929 PWs) bands (ev): -5.7231 -5.7216 -5.6597 -5.6578 -2.9585 -2.9355 -2.8827 -2.8074 -2.1514 -2.1364 -2.1084 -2.1007 -2.0808 -1.9172 -1.8404 -1.8206 -1.5003 -1.4879 -1.4673 -1.4619 -1.4564 -1.4342 -1.3984 -1.3763 -1.1224 -1.0938 -1.0871 -0.9622 1.8026 1.8038 2.1212 2.1286 3.1157 3.1530 3.2901 3.3509 4.4418 4.5229 4.5955 4.6285 5.7149 5.7914 5.9528 6.0000 8.5473 8.5760 9.0753 9.0943 9.3411 9.3652 9.8240 9.8418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5672-0.0000 ( 3950 PWs) bands (ev): -5.8201 -5.8182 -5.5645 -5.5548 -3.0681 -2.9777 -2.6923 -2.6603 -2.2352 -2.1841 -2.1320 -2.0644 -2.0620 -1.9678 -1.9495 -1.7305 -1.6253 -1.5428 -1.5152 -1.4906 -1.4449 -1.3959 -1.3491 -1.3236 -1.2444 -1.1785 -0.7993 -0.6757 1.2568 1.2755 2.4568 2.4873 2.9519 2.9840 3.4101 3.4979 3.8312 3.8845 5.3339 5.3835 5.8442 5.9598 6.0569 6.1360 8.1205 8.1568 9.2837 9.3179 9.6716 9.7364 10.1506 10.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8024 0.3610 ( 3940 PWs) bands (ev): -6.0738 -6.0698 -5.2519 -5.2439 -3.3553 -3.3229 -2.7467 -2.6616 -2.2050 -2.1607 -2.1376 -2.1176 -2.0630 -1.9367 -1.9187 -1.7043 -1.5806 -1.5165 -1.4981 -1.4776 -1.4514 -1.4016 -1.3800 -1.3708 -1.2833 -1.1672 -0.6592 -0.6033 1.3621 1.3734 2.6555 2.6934 3.1138 3.1175 4.0887 4.1656 4.2113 4.2467 4.8788 4.9226 5.7104 5.7935 5.9909 6.0657 7.9312 7.9614 8.7980 8.8191 9.4257 9.4600 9.7452 9.7577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8024 0.6317 ( 3943 PWs) bands (ev): -6.1054 -6.1019 -5.2398 -5.2313 -3.3298 -3.2966 -2.7043 -2.6269 -2.1944 -2.1620 -2.1455 -2.1056 -2.0575 -1.9247 -1.9060 -1.7246 -1.5732 -1.5089 -1.5059 -1.4759 -1.4598 -1.4003 -1.3786 -1.3570 -1.2725 -1.1421 -0.7055 -0.6717 1.5796 1.5925 2.5519 2.5953 2.7976 2.8115 4.0828 4.1777 4.2406 4.2623 4.7730 4.8373 5.7373 5.7971 5.9706 6.0296 8.0377 8.0682 9.1242 9.1680 9.4690 9.4846 9.8472 9.8817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8024-0.1805 ( 3953 PWs) bands (ev): -5.9754 -5.9694 -5.2976 -5.2908 -3.4165 -3.3902 -2.8629 -2.7629 -2.2078 -2.1760 -2.1464 -2.1020 -2.0640 -1.9846 -1.9626 -1.6795 -1.5730 -1.5379 -1.5035 -1.4737 -1.4325 -1.4111 -1.3943 -1.3728 -1.3007 -1.2462 -0.5462 -0.4439 1.0707 1.0775 2.8864 2.9197 3.5005 3.5276 4.0501 4.1036 4.7043 4.7356 4.9803 5.0041 5.7131 5.7417 5.8500 5.8787 7.4962 7.5109 8.7443 8.7776 9.2866 9.2990 9.8005 9.8117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.8024 0.0902 ( 3943 PWs) bands (ev): -5.9331 -5.9260 -5.3209 -5.3147 -3.4338 -3.4142 -2.9083 -2.8007 -2.2012 -2.1791 -2.1525 -2.1053 -2.0496 -2.0119 -1.9801 -1.6783 -1.5597 -1.5457 -1.5085 -1.4822 -1.4234 -1.4150 -1.4023 -1.3523 -1.3055 -1.2859 -0.5059 -0.3896 0.9915 0.9961 3.0960 3.1515 3.5471 3.5512 3.9275 3.9801 4.6119 4.6805 5.3768 5.3972 5.7035 5.7584 5.8603 5.8797 7.1441 7.1536 8.7997 8.8293 9.4409 9.4646 9.8162 9.8319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3737-0.0902 ( 3952 PWs) bands (ev): -6.4176 -6.4161 -4.8212 -4.8113 -3.7336 -3.7113 -2.5630 -2.5013 -2.2330 -2.1978 -2.1681 -2.1475 -2.0338 -2.0030 -1.8510 -1.6878 -1.6102 -1.5601 -1.5298 -1.5211 -1.4924 -1.4167 -1.3891 -1.3185 -1.2857 -1.2078 -0.3562 -0.3330 1.8038 1.8150 2.3276 2.3492 3.7278 3.7472 4.0698 4.1020 4.5560 4.6284 5.0693 5.1454 5.3539 5.3970 5.8190 5.8680 8.1056 8.1528 8.8851 8.9364 9.1265 9.1651 9.8902 9.9627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3737 0.1805 ( 3946 PWs) bands (ev): -6.3762 -6.3743 -4.8263 -4.8160 -3.8116 -3.7890 -2.6014 -2.5268 -2.2324 -2.1925 -2.1654 -2.1449 -2.0367 -2.0087 -1.8683 -1.6960 -1.5960 -1.5585 -1.5247 -1.5124 -1.4836 -1.4166 -1.3911 -1.3192 -1.2804 -1.2152 -0.3920 -0.3582 1.6904 1.7083 2.5456 2.5700 3.7782 3.7993 4.0868 4.1246 4.8268 4.9127 5.0658 5.1411 5.2656 5.3172 5.8906 5.9481 8.1389 8.1804 8.8277 8.8794 9.1175 9.1769 9.4396 9.5047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3737-0.6317 ( 3941 PWs) bands (ev): -6.1904 -6.1870 -4.9006 -4.8893 -4.0514 -4.0328 -2.7365 -2.6488 -2.2313 -2.1907 -2.1364 -2.1127 -2.0894 -2.0171 -1.8967 -1.7359 -1.5844 -1.5473 -1.4909 -1.4689 -1.4467 -1.4373 -1.4030 -1.3116 -1.2637 -1.2369 -0.5106 -0.4343 1.4263 1.4534 3.1213 3.1686 4.0679 4.1407 4.5649 4.6271 4.9485 5.0176 5.2922 5.3987 5.5982 5.7125 5.8850 5.9490 7.9962 7.9984 8.3724 8.4161 8.4709 8.4806 9.1264 9.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3737-0.3610 ( 3942 PWs) bands (ev): -6.2464 -6.2435 -4.8688 -4.8579 -3.9962 -3.9766 -2.7006 -2.6128 -2.2319 -2.1853 -2.1512 -2.1259 -2.0758 -2.0073 -1.8924 -1.7253 -1.5844 -1.5477 -1.5049 -1.4784 -1.4573 -1.4266 -1.4053 -1.3116 -1.2675 -1.2332 -0.4809 -0.4192 1.4975 1.5235 2.9528 2.9946 4.0196 4.0859 4.3828 4.4424 4.9954 5.0062 5.2281 5.2738 5.4437 5.5208 5.9402 6.0120 8.1541 8.1792 8.3925 8.4254 8.5948 8.6432 9.2788 9.2916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1385-0.0000 ( 3949 PWs) bands (ev): -6.5963 -6.5955 -4.4993 -4.4928 -3.9204 -3.9085 -2.4953 -2.4043 -2.2702 -2.2297 -2.1802 -2.1160 -2.0711 -2.0426 -1.7360 -1.7351 -1.6301 -1.5758 -1.5534 -1.5234 -1.4946 -1.4811 -1.3897 -1.3096 -1.2983 -1.2578 -0.1758 -0.1426 1.6755 1.6848 2.7304 2.7670 3.9302 3.9879 4.0360 4.0889 4.5365 4.6567 4.9572 4.9915 5.2562 5.3262 5.5592 5.5846 7.8104 7.8225 8.8233 8.8348 9.1478 9.1539 10.2519 10.2709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1385 0.2707 ( 3957 PWs) bands (ev): -6.4707 -6.4694 -4.4475 -4.4386 -4.2482 -4.2364 -2.5711 -2.4875 -2.2802 -2.1817 -2.1607 -2.1126 -2.0718 -2.0357 -1.8420 -1.7276 -1.5972 -1.5850 -1.5153 -1.4955 -1.4578 -1.4460 -1.3733 -1.3566 -1.2621 -1.2317 -0.3672 -0.3178 2.0232 2.0686 2.6921 2.7355 3.5021 3.5732 4.5100 4.6078 4.8010 4.8290 5.2241 5.2382 5.3729 5.4403 6.0778 6.1549 7.8582 7.8798 8.7074 8.7492 9.0359 9.0714 9.5290 9.5755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1385-0.5414 ( 3942 PWs) bands (ev): -6.3125 -6.3114 -4.5840 -4.5797 -4.3823 -4.3744 -2.6327 -2.5900 -2.2676 -2.2089 -2.1552 -2.1197 -2.0374 -1.9842 -1.8856 -1.7790 -1.5969 -1.5738 -1.4886 -1.4792 -1.4563 -1.4381 -1.3564 -1.3252 -1.2502 -1.2099 -0.5057 -0.4737 2.3201 2.3544 2.6292 2.6365 3.3468 3.4323 4.8314 4.8992 5.0849 5.1092 5.7157 5.7599 5.9807 5.9910 6.1936 6.1952 7.7625 7.8091 8.3177 8.3725 8.6941 8.7549 9.1150 9.1454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0968 0.0902 ( 3959 PWs) bands (ev): -6.5357 -6.5348 -4.6839 -4.6766 -3.6618 -3.6469 -2.4875 -2.4027 -2.2520 -2.2162 -2.1648 -2.1077 -2.0540 -2.0190 -1.7460 -1.6765 -1.6269 -1.5784 -1.5414 -1.5003 -1.4769 -1.4188 -1.3942 -1.2988 -1.2777 -1.2180 -0.3963 -0.3484 1.6514 1.6725 2.3619 2.4103 3.5187 3.5536 3.8280 3.8752 4.3981 4.4382 4.6596 4.7168 5.6235 5.6946 5.9231 5.9672 8.2122 8.2534 9.1282 9.1645 9.4939 9.5833 10.1023 10.1681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0968 0.3610 ( 3957 PWs) bands (ev): -6.3687 -6.3668 -4.7910 -4.7814 -3.8719 -3.8518 -2.6171 -2.5278 -2.2344 -2.1958 -2.1596 -2.1326 -2.0617 -2.0047 -1.8567 -1.7033 -1.5883 -1.5544 -1.5279 -1.4970 -1.4656 -1.4199 -1.4081 -1.3061 -1.2698 -1.2278 -0.4328 -0.3877 1.6172 1.6388 2.6955 2.7271 3.7651 3.8137 4.0845 4.1433 4.8372 4.8855 5.0946 5.1317 5.3018 5.3654 5.9621 6.0563 8.3142 8.3535 8.6292 8.6764 8.9310 8.9770 9.6954 9.7280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0968-0.4512 ( 3945 PWs) bands (ev): -6.3148 -6.3124 -4.8413 -4.8307 -3.9093 -3.8878 -2.6515 -2.5672 -2.2323 -2.1841 -2.1629 -2.1388 -2.0558 -2.0044 -1.8833 -1.7102 -1.5862 -1.5526 -1.5185 -1.4949 -1.4717 -1.4193 -1.3979 -1.3171 -1.2720 -1.2252 -0.4379 -0.3916 1.5906 1.6142 2.7502 2.7851 3.9366 3.9695 4.1697 4.2080 5.0069 5.0475 5.1261 5.2128 5.2740 5.3155 5.9426 6.0092 8.1903 8.2325 8.5631 8.6241 8.8825 8.9531 9.3146 9.3490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0968-0.1805 ( 3950 PWs) bands (ev): -6.4951 -6.4940 -4.7026 -4.6944 -3.7293 -3.7108 -2.5232 -2.4321 -2.2451 -2.2151 -2.1618 -2.1142 -2.0548 -2.0172 -1.7822 -1.6821 -1.6116 -1.5689 -1.5390 -1.5037 -1.4682 -1.4205 -1.3992 -1.3040 -1.2678 -1.2240 -0.4092 -0.3602 1.6448 1.6632 2.4850 2.5250 3.5450 3.5819 3.9004 3.9577 4.4264 4.4550 4.8266 4.8774 5.5635 5.5912 5.9485 6.0184 8.2916 8.3304 9.0032 9.0597 9.4426 9.4903 9.8008 9.9048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4980-0.2707 ( 3954 PWs) bands (ev): -5.7762 -5.7762 -5.6048 -5.6048 -3.0011 -3.0011 -2.7864 -2.7864 -2.1566 -2.1566 -2.1274 -2.1274 -1.9692 -1.9692 -1.8053 -1.8053 -1.5418 -1.5418 -1.4722 -1.4722 -1.4268 -1.4268 -1.3318 -1.3318 -1.1028 -1.1028 -0.9814 -0.9814 1.3187 1.3187 2.1354 2.1354 3.1732 3.1732 4.0958 4.0958 4.2535 4.2535 4.9130 4.9130 5.3343 5.3343 5.7585 5.7585 8.5474 8.5474 9.1285 9.1285 9.2619 9.2619 10.5032 10.5033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4980 0.0000 ( 3949 PWs) bands (ev): -5.7821 -5.7800 -5.6025 -5.5962 -3.0297 -2.9661 -2.7890 -2.7481 -2.1889 -2.1578 -2.1244 -2.0739 -2.0456 -1.9411 -1.8887 -1.7616 -1.5615 -1.5258 -1.4900 -1.4696 -1.4562 -1.3996 -1.3607 -1.3372 -1.1932 -1.1185 -0.9629 -0.8455 1.4234 1.4313 2.1916 2.1979 3.1224 3.1579 3.5335 3.6274 4.4657 4.5355 4.6513 4.6736 5.6837 5.7923 5.8509 5.9202 8.5751 8.6073 8.9782 9.0082 9.4771 9.5273 10.0094 10.0218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2627-0.1805 ( 3947 PWs) bands (ev): -6.1309 -6.1280 -5.2123 -5.2040 -3.3341 -3.2937 -2.6701 -2.6046 -2.2110 -2.1545 -2.1311 -2.1070 -2.0559 -1.9614 -1.8516 -1.7136 -1.5826 -1.5083 -1.4998 -1.4785 -1.4503 -1.4031 -1.3681 -1.3519 -1.2496 -1.1688 -0.7242 -0.6762 1.3704 1.3815 2.6875 2.7136 2.8766 2.8884 3.8572 3.8842 4.4985 4.5943 4.7722 4.8210 5.5296 5.6135 6.0046 6.0510 8.4410 8.4928 8.8597 8.8855 9.1189 9.1617 10.2241 10.2553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2627 0.0902 ( 3943 PWs) bands (ev): -6.1625 -6.1601 -5.1983 -5.1897 -3.3090 -3.2684 -2.6220 -2.5689 -2.2053 -2.1573 -2.1226 -2.0957 -2.0618 -1.9475 -1.8341 -1.7340 -1.5743 -1.5086 -1.4994 -1.4826 -1.4544 -1.3937 -1.3646 -1.3422 -1.2422 -1.1428 -0.7750 -0.7441 1.5673 1.5777 2.4637 2.4790 2.7558 2.7745 3.8265 3.8693 4.4227 4.5208 4.7534 4.8108 5.5246 5.6256 5.9967 6.0409 8.6134 8.6849 9.1017 9.1517 9.2703 9.3175 10.1946 10.2373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2627-0.7219 ( 3954 PWs) bands (ev): -6.0332 -6.0286 -5.2627 -5.2553 -3.3939 -3.3590 -2.7961 -2.7101 -2.2125 -2.1719 -2.1414 -2.1029 -2.0522 -1.9925 -1.9148 -1.6845 -1.5840 -1.5266 -1.5003 -1.4675 -1.4405 -1.4135 -1.3839 -1.3746 -1.2631 -1.2383 -0.6032 -0.5157 1.1411 1.1493 2.9404 2.9677 3.0478 3.0741 4.3007 4.3281 4.5808 4.6321 5.0472 5.0591 5.4032 5.4745 5.7843 5.8303 8.0618 8.0981 8.6147 8.6268 9.0435 9.0674 10.3711 10.4191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2627-0.4512 ( 3952 PWs) bands (ev): -5.9917 -5.9861 -5.2874 -5.2805 -3.4111 -3.3818 -2.8445 -2.7488 -2.2095 -2.1756 -2.1453 -2.1007 -2.0599 -1.9920 -1.9458 -1.6803 -1.5770 -1.5346 -1.5023 -1.4712 -1.4350 -1.4118 -1.3917 -1.3749 -1.2878 -1.2459 -0.5615 -0.4628 1.0887 1.0958 2.9085 2.9412 3.3048 3.3251 4.2291 4.2849 4.6369 4.6877 5.0246 5.0773 5.5621 5.5864 5.8050 5.8385 7.7056 7.7266 8.6951 8.7263 9.1337 9.1484 10.0852 10.1106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0275-0.0902 ( 3952 PWs) bands (ev): -6.4176 -6.4161 -4.8212 -4.8113 -3.7336 -3.7113 -2.5630 -2.5013 -2.2330 -2.1978 -2.1681 -2.1475 -2.0338 -2.0030 -1.8510 -1.6878 -1.6102 -1.5601 -1.5298 -1.5211 -1.4924 -1.4167 -1.3891 -1.3185 -1.2857 -1.2078 -0.3562 -0.3330 1.8038 1.8150 2.3276 2.3492 3.7278 3.7472 4.0698 4.1020 4.5560 4.6284 5.0693 5.1454 5.3539 5.3970 5.8190 5.8680 8.1056 8.1528 8.8851 8.9364 9.1265 9.1651 9.8902 9.9627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0275 0.1805 ( 3946 PWs) bands (ev): -6.3762 -6.3743 -4.8263 -4.8160 -3.8116 -3.7890 -2.6014 -2.5268 -2.2324 -2.1925 -2.1654 -2.1449 -2.0367 -2.0087 -1.8683 -1.6960 -1.5960 -1.5585 -1.5247 -1.5124 -1.4836 -1.4166 -1.3911 -1.3192 -1.2804 -1.2152 -0.3920 -0.3582 1.6904 1.7083 2.5456 2.5700 3.7782 3.7993 4.0868 4.1246 4.8268 4.9127 5.0658 5.1411 5.2656 5.3172 5.8906 5.9481 8.1389 8.1804 8.8277 8.8794 9.1175 9.1769 9.4396 9.5047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0275-0.6317 ( 3941 PWs) bands (ev): -6.1904 -6.1870 -4.9006 -4.8893 -4.0514 -4.0328 -2.7365 -2.6488 -2.2313 -2.1907 -2.1364 -2.1127 -2.0894 -2.0171 -1.8967 -1.7359 -1.5844 -1.5473 -1.4909 -1.4689 -1.4467 -1.4373 -1.4030 -1.3116 -1.2637 -1.2369 -0.5106 -0.4343 1.4263 1.4534 3.1213 3.1686 4.0679 4.1407 4.5649 4.6271 4.9485 5.0176 5.2922 5.3987 5.5982 5.7125 5.8850 5.9490 7.9962 7.9984 8.3724 8.4161 8.4709 8.4806 9.1264 9.1401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0275-0.3610 ( 3942 PWs) bands (ev): -6.2464 -6.2435 -4.8688 -4.8579 -3.9962 -3.9766 -2.7006 -2.6128 -2.2319 -2.1853 -2.1512 -2.1259 -2.0758 -2.0073 -1.8924 -1.7253 -1.5844 -1.5477 -1.5049 -1.4784 -1.4573 -1.4266 -1.4053 -1.3116 -1.2675 -1.2332 -0.4809 -0.4192 1.4975 1.5235 2.9528 2.9946 4.0196 4.0859 4.3828 4.4424 4.9954 5.0062 5.2281 5.2738 5.4437 5.5208 5.9402 6.0120 8.1541 8.1792 8.3924 8.4254 8.5948 8.6432 9.2788 9.2916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2036-0.5414 ( 3976 PWs) bands (ev): -6.5164 -6.5164 -4.6627 -4.6627 -3.8806 -3.8806 -2.4897 -2.4897 -2.2512 -2.2512 -2.1567 -2.1567 -2.0405 -2.0405 -1.7578 -1.7578 -1.6128 -1.6128 -1.5353 -1.5353 -1.4787 -1.4787 -1.3533 -1.3533 -1.2680 -1.2680 -0.1898 -0.1898 1.7830 1.7830 2.8659 2.8659 3.9823 3.9823 4.1175 4.1175 4.5284 4.5284 4.9801 4.9801 5.2744 5.2744 5.9176 5.9176 8.0553 8.0553 8.6144 8.6144 8.6577 8.6577 9.8564 9.8564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2036-0.2707 ( 3948 PWs) bands (ev): -6.3883 -6.3873 -4.6117 -4.6070 -4.2176 -4.2075 -2.5946 -2.5465 -2.2741 -2.1893 -2.1684 -2.1210 -2.0527 -2.0082 -1.8661 -1.7505 -1.6024 -1.5747 -1.5105 -1.4862 -1.4686 -1.4396 -1.3540 -1.3412 -1.2777 -1.2186 -0.4126 -0.3815 2.1391 2.1712 2.7370 2.7404 3.4443 3.5399 4.6300 4.7258 4.7312 4.7597 5.6439 5.7447 5.7473 5.7977 5.8932 5.9729 7.8454 7.8786 8.5017 8.5489 8.7192 8.7891 9.5565 9.5623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2036-1.0829 ( 3956 PWs) bands (ev): -6.2246 -6.2246 -4.5597 -4.5597 -4.5434 -4.5434 -2.6538 -2.6538 -2.2449 -2.2449 -2.1332 -2.1332 -1.9934 -1.9934 -1.8502 -1.8502 -1.5835 -1.5835 -1.4630 -1.4630 -1.4557 -1.4557 -1.3307 -1.3307 -1.2060 -1.2060 -0.5781 -0.5781 2.4987 2.4987 2.5358 2.5358 3.3153 3.3153 5.0869 5.0869 5.5974 5.5974 5.7885 5.7885 6.1367 6.1367 6.5565 6.5565 7.4651 7.4651 8.1778 8.1778 8.2182 8.2182 9.4021 9.4021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7008 ev ! total energy = -282.58086216 Ry Harris-Foulkes estimate = -282.58086207 Ry estimated scf accuracy < 1.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -82.15381127 Ry hartree contribution = 69.80079715 Ry xc contribution = -91.78288214 Ry ewald contribution = -178.44496590 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 12 iterations Writing output data file CdAs2.save init_run : 9.28s CPU 19.82s WALL ( 1 calls) electrons : 257.68s CPU 262.40s WALL ( 1 calls) Called by init_run: wfcinit : 5.82s CPU 7.05s WALL ( 1 calls) potinit : 0.53s CPU 1.68s WALL ( 1 calls) Called by electrons: c_bands : 214.62s CPU 216.56s WALL ( 13 calls) sum_band : 36.38s CPU 36.72s WALL ( 13 calls) v_of_rho : 0.63s CPU 1.16s WALL ( 13 calls) v_h : 0.05s CPU 0.06s WALL ( 13 calls) v_xc : 0.57s CPU 0.73s WALL ( 13 calls) newd : 5.95s CPU 6.26s WALL ( 13 calls) mix_rho : 0.40s CPU 1.25s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.54s WALL ( 1890 calls) cegterg : 208.31s CPU 210.05s WALL ( 910 calls) Called by sum_band: sum_band:bec : 2.19s CPU 2.54s WALL ( 910 calls) addusdens : 2.84s CPU 2.85s WALL ( 13 calls) Called by *egterg: h_psi : 117.53s CPU 120.28s WALL ( 3513 calls) s_psi : 9.90s CPU 9.95s WALL ( 3513 calls) g_psi : 0.23s CPU 0.21s WALL ( 2533 calls) cdiaghg : 50.41s CPU 50.22s WALL ( 3373 calls) cegterg:over : 16.03s CPU 15.37s WALL ( 2533 calls) cegterg:upda : 2.33s CPU 3.20s WALL ( 2533 calls) cegterg:last : 1.12s CPU 1.43s WALL ( 910 calls) Called by h_psi: h_psi:vloc : 96.24s CPU 97.97s WALL ( 3513 calls) h_psi:vnl : 21.13s CPU 22.00s WALL ( 3513 calls) add_vuspsi : 6.48s CPU 7.75s WALL ( 3513 calls) General routines calbec : 19.94s CPU 19.22s WALL ( 4423 calls) fft : 1.28s CPU 1.91s WALL ( 397 calls) ffts : 0.04s CPU 0.07s WALL ( 104 calls) fftw : 95.03s CPU 95.53s WALL ( 627804 calls) interpolate : 0.26s CPU 0.30s WALL ( 104 calls) Parallel routines fft_scatter : 59.65s CPU 59.71s WALL ( 628305 calls) PWSCF : 4m39.79s CPU 5m29.04s WALL This run was terminated on: 11: 7:29 23Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=