Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:12: 3 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 204 48 13 16170 1864 285 Max 205 49 14 16174 1890 292 Sum 7353 1749 499 582175 67563 10435 bravais-lattice index = 14 lattice parameter (alat) = 12.0710 a.u. unit-cell volume = 2134.1897 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.071006 celldm(2)= 1.000000 celldm(3)= 1.244892 celldm(4)= 0.122035 celldm(5)= 0.122035 celldm(6)= -0.127925 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.127925 0.991784 0.000000 ) a(3) = ( 0.151921 0.172775 1.223448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.128985 -0.142389 ) b(2) = ( 0.000000 1.008284 -0.142389 ) b(3) = ( 0.000000 0.000000 0.817362 ) PseudoPot. # 1 for Cd read from file: /users/gautes/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: /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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -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_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2724540), wk = 0.0416667 k( 3) = ( 0.0000000 0.2520711 -0.0355973), wk = 0.0416667 k( 4) = ( 0.0000000 0.2520711 0.2368566), wk = 0.0416667 k( 5) = ( 0.0000000 0.2520711 -0.3080513), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5041421 0.0711947), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5041421 0.3436486), wk = 0.0416667 k( 8) = ( 0.2500000 0.0322462 -0.0355973), wk = 0.0416667 k( 9) = ( 0.2500000 0.0322462 0.2368566), wk = 0.0416667 k( 10) = ( 0.2500000 0.0322462 -0.3080513), wk = 0.0416667 k( 11) = ( 0.2500000 0.2843172 -0.0711947), wk = 0.0416667 k( 12) = ( 0.2500000 0.2843172 0.2012593), wk = 0.0416667 k( 13) = ( 0.2500000 0.2843172 -0.3436486), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4718959 0.0355973), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4718959 0.3080513), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4718959 -0.2368566), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2198249 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2198249 0.2724540), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2198249 -0.2724540), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0644923 0.0711947), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0644923 0.3436486), wk = 0.0416667 k( 22) = ( -0.5000000 0.1875787 0.0355973), wk = 0.0416667 k( 23) = ( -0.5000000 0.1875787 0.3080513), wk = 0.0416667 k( 24) = ( -0.5000000 0.1875787 -0.2368566), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5686344 0.1423893), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5686344 0.4148433), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 582175 G-vectors FFT dimensions: ( 100, 100, 125) Smooth grid: 67563 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 478, 110) NL pseudopotentials 1.05 Mb ( 239, 288) Each V/rho on FFT grid 0.61 Mb ( 40000) Each G-vector array 0.12 Mb ( 16174) G-vector shells 0.12 Mb ( 15691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 478, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.97 Mb ( 288, 2, 110) Arrays for rho mixing 4.88 Mb ( 40000, 8) Initial potential from superposition of free atoms starting charge 91.98302, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 86.1 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 4.8 total cpu time spent up to now is 38.4 secs total energy = -591.08673867 Ry Harris-Foulkes estimate = -591.18273451 Ry estimated scf accuracy < 0.19677553 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 3.0 total cpu time spent up to now is 53.1 secs total energy = -591.11267635 Ry Harris-Foulkes estimate = -591.15344235 Ry estimated scf accuracy < 0.06559014 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-05, avg # of iterations = 3.0 total cpu time spent up to now is 67.8 secs total energy = -591.13159555 Ry Harris-Foulkes estimate = -591.13500877 Ry estimated scf accuracy < 0.00738458 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-06, avg # of iterations = 4.6 total cpu time spent up to now is 81.4 secs total energy = -591.13294212 Ry Harris-Foulkes estimate = -591.13337653 Ry estimated scf accuracy < 0.00083524 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-07, avg # of iterations = 4.0 total cpu time spent up to now is 96.7 secs total energy = -591.13324604 Ry Harris-Foulkes estimate = -591.13328664 Ry estimated scf accuracy < 0.00008369 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-08, avg # of iterations = 3.0 total cpu time spent up to now is 109.2 secs total energy = -591.13326606 Ry Harris-Foulkes estimate = -591.13326853 Ry estimated scf accuracy < 0.00000583 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 124.2 secs total energy = -591.13326836 Ry Harris-Foulkes estimate = -591.13326860 Ry estimated scf accuracy < 0.00000051 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 3.0 total cpu time spent up to now is 137.1 secs total energy = -591.13326852 Ry Harris-Foulkes estimate = -591.13326857 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.8 total cpu time spent up to now is 149.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8423 PWs) bands (ev): -6.8291 -6.8291 -5.9283 -5.9283 -5.8655 -5.8655 -5.4394 -5.4394 -5.2958 -5.2958 -3.1213 -3.1213 -3.1048 -3.1048 -2.4736 -2.4736 -2.1941 -2.1941 -2.1717 -2.1717 -2.0808 -2.0808 -2.0660 -2.0660 -2.0080 -2.0080 -1.9864 -1.9864 -1.9548 -1.9548 -1.7365 -1.7365 -1.5463 -1.5463 -1.5173 -1.5173 -1.4516 -1.4516 -1.4435 -1.4435 -1.4139 -1.4139 -1.3625 -1.3625 -1.3523 -1.3523 -1.3130 -1.3130 -1.2958 -1.2958 -1.2305 -1.2305 -1.2112 -1.2112 -0.6034 -0.6034 1.6840 1.6840 1.9630 1.9630 2.4437 2.4437 2.6081 2.6081 2.7281 2.7281 2.8801 2.8801 3.2498 3.2498 3.3946 3.3946 3.6842 3.6842 3.8142 3.8142 4.2807 4.2807 4.3284 4.3284 4.4040 4.4040 4.7477 4.7477 5.0525 5.0525 5.3644 5.3644 5.7263 5.7263 6.3610 6.3610 8.0764 8.0764 8.6543 8.6543 8.8156 8.8156 9.3622 9.3622 9.5879 9.5879 9.6376 9.6376 9.7882 9.7882 9.9590 9.9590 10.7531 10.7532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2725 ( 8439 PWs) bands (ev): -6.6567 -6.6567 -6.1916 -6.1916 -5.8603 -5.8603 -5.8245 -5.8245 -4.5544 -4.5544 -3.7706 -3.7706 -2.6629 -2.6629 -2.5044 -2.5044 -2.1949 -2.1949 -2.1780 -2.1780 -2.0833 -2.0833 -2.0319 -2.0319 -2.0137 -2.0137 -1.9977 -1.9977 -1.8954 -1.8954 -1.7693 -1.7693 -1.5552 -1.5552 -1.5253 -1.5253 -1.4582 -1.4582 -1.4383 -1.4383 -1.4077 -1.4077 -1.3930 -1.3930 -1.2982 -1.2982 -1.2902 -1.2902 -1.2782 -1.2782 -1.2436 -1.2436 -1.1617 -1.1617 -0.8697 -0.8697 1.8338 1.8338 2.2858 2.2858 2.4046 2.4046 2.5550 2.5550 2.7283 2.7283 2.8585 2.8585 3.0879 3.0879 3.3797 3.3797 3.5865 3.5865 4.0025 4.0025 4.1616 4.1616 4.3657 4.3657 4.5405 4.5405 4.7154 4.7154 5.0246 5.0246 5.1274 5.1274 5.9198 5.9198 5.9995 5.9995 8.3468 8.3468 8.3694 8.3694 8.5895 8.5895 9.1190 9.1190 9.3928 9.3928 9.7226 9.7226 10.0386 10.0386 10.6650 10.6650 10.7242 10.7242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521-0.0356 ( 8446 PWs) bands (ev): -6.7410 -6.7410 -5.9323 -5.9323 -5.8948 -5.8948 -5.4135 -5.4135 -5.2905 -5.2905 -3.2732 -3.2732 -3.1105 -3.1105 -2.5696 -2.5696 -2.2132 -2.2132 -2.1499 -2.1499 -2.1063 -2.1063 -2.0823 -2.0823 -2.0330 -2.0330 -2.0025 -2.0025 -1.9265 -1.9265 -1.7472 -1.7472 -1.5694 -1.5694 -1.5094 -1.5094 -1.4712 -1.4712 -1.4333 -1.4333 -1.4143 -1.4143 -1.4003 -1.4003 -1.3711 -1.3711 -1.3302 -1.3302 -1.3048 -1.3048 -1.2560 -1.2560 -1.1454 -1.1454 -0.5102 -0.5102 1.5499 1.5499 1.8640 1.8640 2.3179 2.3179 2.3957 2.3957 2.6825 2.6825 3.0557 3.0557 3.2323 3.2323 3.6083 3.6083 3.8125 3.8125 4.2354 4.2354 4.3587 4.3587 4.5564 4.5564 4.6718 4.6718 4.9163 4.9163 5.3130 5.3130 5.6806 5.6806 5.8116 5.8116 5.9512 5.9512 7.8760 7.8760 8.2028 8.2028 9.0399 9.0399 9.4378 9.4378 9.6015 9.6015 9.6555 9.6555 9.9304 9.9304 10.2256 10.2256 10.3584 10.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521 0.2369 ( 8434 PWs) bands (ev): -6.5878 -6.5878 -6.0967 -6.0967 -5.8950 -5.8950 -5.8605 -5.8605 -4.5409 -4.5409 -3.8845 -3.8845 -2.7571 -2.7571 -2.5933 -2.5933 -2.2013 -2.2013 -2.1554 -2.1554 -2.1013 -2.1013 -2.0757 -2.0757 -2.0280 -2.0280 -1.9964 -1.9964 -1.9229 -1.9229 -1.7568 -1.7568 -1.5548 -1.5548 -1.5215 -1.5215 -1.4758 -1.4758 -1.4342 -1.4342 -1.4217 -1.4217 -1.3978 -1.3978 -1.3653 -1.3653 -1.3456 -1.3456 -1.2963 -1.2963 -1.2362 -1.2362 -1.0303 -1.0303 -0.8053 -0.8053 1.9284 1.9284 2.0116 2.0116 2.1296 2.1296 2.5009 2.5009 2.8567 2.8567 2.9923 2.9923 3.2902 3.2902 3.4787 3.4787 3.7330 3.7330 4.1022 4.1022 4.2898 4.2898 4.4044 4.4044 4.7561 4.7561 4.8651 4.8651 5.1372 5.1372 5.3593 5.3593 5.9098 5.9098 6.0714 6.0714 8.0184 8.0184 8.4443 8.4443 8.9216 8.9216 9.2255 9.2255 9.4949 9.4949 9.7152 9.7152 9.8469 9.8469 10.2910 10.2910 10.6520 10.6521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2521-0.3081 ( 8441 PWs) bands (ev): -6.5591 -6.5591 -6.1435 -6.1435 -5.9210 -5.9210 -5.8224 -5.8224 -4.6062 -4.6062 -3.7446 -3.7446 -2.8256 -2.8256 -2.5889 -2.5889 -2.2023 -2.2023 -2.1674 -2.1674 -2.1044 -2.1044 -2.0795 -2.0795 -2.0182 -2.0182 -1.9908 -1.9908 -1.9105 -1.9105 -1.7732 -1.7732 -1.5490 -1.5490 -1.5193 -1.5193 -1.4738 -1.4738 -1.4528 -1.4528 -1.4259 -1.4259 -1.3952 -1.3952 -1.3732 -1.3732 -1.3260 -1.3260 -1.2887 -1.2887 -1.2284 -1.2284 -1.1081 -1.1081 -0.6998 -0.6998 1.6586 1.6586 2.0641 2.0641 2.2774 2.2774 2.5114 2.5114 2.7139 2.7139 3.1162 3.1162 3.2583 3.2583 3.4184 3.4184 3.7249 3.7249 3.9489 3.9489 4.2806 4.2806 4.6866 4.6866 4.7924 4.7924 5.0264 5.0264 5.2565 5.2565 5.3877 5.3877 5.7197 5.7197 6.0557 6.0557 7.8561 7.8561 8.5187 8.5187 8.7662 8.7662 9.0901 9.0901 9.4393 9.4393 9.8421 9.8421 10.0961 10.0961 10.2137 10.2137 10.5520 10.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5041 0.0712 ( 8448 PWs) bands (ev): -6.6275 -6.6275 -6.0160 -6.0160 -5.8733 -5.8733 -5.3845 -5.3845 -5.2868 -5.2868 -3.3072 -3.3072 -3.2318 -3.2318 -2.6623 -2.6623 -2.2154 -2.2154 -2.1550 -2.1550 -2.1186 -2.1186 -2.1103 -2.1103 -2.0257 -2.0257 -2.0114 -2.0114 -1.9219 -1.9219 -1.7703 -1.7703 -1.5653 -1.5653 -1.5104 -1.5104 -1.4820 -1.4820 -1.4663 -1.4663 -1.4099 -1.4099 -1.4061 -1.4061 -1.3804 -1.3804 -1.3595 -1.3595 -1.3055 -1.3055 -1.2517 -1.2517 -1.0821 -1.0821 -0.4749 -0.4749 1.3641 1.3641 1.7285 1.7285 2.2952 2.2952 2.4261 2.4261 2.5867 2.5867 3.0801 3.0801 3.3523 3.3523 3.8199 3.8199 4.2019 4.2019 4.2668 4.2668 4.5999 4.5999 4.6436 4.6436 5.0202 5.0202 5.2448 5.2448 5.3105 5.3105 5.5152 5.5152 5.6639 5.6639 6.3328 6.3328 8.0095 8.0095 8.0488 8.0488 8.4366 8.4366 9.3316 9.3316 9.4305 9.4305 9.8068 9.8068 10.2516 10.2516 10.2870 10.2870 10.4997 10.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5041 0.3436 ( 8461 PWs) bands (ev): -6.4665 -6.4665 -6.0241 -6.0241 -5.9680 -5.9680 -5.8948 -5.8948 -4.6018 -4.6018 -3.8486 -3.8486 -2.9222 -2.9222 -2.6686 -2.6686 -2.1929 -2.1929 -2.1598 -2.1598 -2.1203 -2.1203 -2.1122 -2.1122 -2.0285 -2.0285 -1.9962 -1.9962 -1.8951 -1.8951 -1.8058 -1.8058 -1.5450 -1.5450 -1.5057 -1.5057 -1.4939 -1.4939 -1.4609 -1.4609 -1.4346 -1.4346 -1.4112 -1.4112 -1.3906 -1.3906 -1.3597 -1.3597 -1.2981 -1.2981 -1.2253 -1.2253 -1.0176 -1.0176 -0.6837 -0.6837 1.6929 1.6929 1.8028 1.8028 2.1499 2.1499 2.5423 2.5423 2.9233 2.9233 3.1037 3.1037 3.2572 3.2572 3.5226 3.5226 3.9941 3.9941 4.1793 4.1793 4.4384 4.4384 4.5902 4.5902 4.8382 4.8382 5.2018 5.2018 5.4670 5.4670 5.5695 5.5695 5.8227 5.8227 6.0997 6.0997 8.2776 8.2776 8.4971 8.4971 8.7799 8.7799 8.9203 8.9203 9.3621 9.3621 9.6276 9.6276 9.7717 9.7717 10.0086 10.0086 10.2835 10.2835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0322-0.0356 ( 8446 PWs) bands (ev): -6.7410 -6.7410 -5.9323 -5.9323 -5.8948 -5.8948 -5.4135 -5.4135 -5.2905 -5.2905 -3.2731 -3.2731 -3.1104 -3.1104 -2.5696 -2.5696 -2.2132 -2.2132 -2.1499 -2.1499 -2.1064 -2.1064 -2.0823 -2.0823 -2.0330 -2.0330 -2.0025 -2.0025 -1.9265 -1.9265 -1.7472 -1.7472 -1.5694 -1.5694 -1.5094 -1.5094 -1.4713 -1.4713 -1.4333 -1.4333 -1.4143 -1.4143 -1.4003 -1.4003 -1.3711 -1.3711 -1.3302 -1.3302 -1.3048 -1.3048 -1.2560 -1.2560 -1.1454 -1.1454 -0.5102 -0.5102 1.5499 1.5499 1.8640 1.8640 2.3179 2.3179 2.3957 2.3957 2.6825 2.6825 3.0557 3.0557 3.2323 3.2323 3.6082 3.6082 3.8125 3.8125 4.2354 4.2354 4.3587 4.3587 4.5564 4.5564 4.6718 4.6718 4.9163 4.9163 5.3130 5.3130 5.6806 5.6806 5.8116 5.8116 5.9512 5.9512 7.8760 7.8760 8.2029 8.2029 9.0398 9.0398 9.4378 9.4378 9.6015 9.6015 9.6555 9.6555 9.9304 9.9304 10.2256 10.2256 10.3583 10.3583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0322 0.2369 ( 8434 PWs) bands (ev): -6.5878 -6.5878 -6.0967 -6.0967 -5.8950 -5.8950 -5.8605 -5.8605 -4.5409 -4.5409 -3.8845 -3.8845 -2.7571 -2.7571 -2.5933 -2.5933 -2.2013 -2.2013 -2.1554 -2.1554 -2.1013 -2.1013 -2.0757 -2.0757 -2.0280 -2.0280 -1.9964 -1.9964 -1.9229 -1.9229 -1.7568 -1.7568 -1.5548 -1.5548 -1.5215 -1.5215 -1.4758 -1.4758 -1.4342 -1.4342 -1.4217 -1.4217 -1.3978 -1.3978 -1.3653 -1.3653 -1.3456 -1.3456 -1.2963 -1.2963 -1.2362 -1.2362 -1.0303 -1.0303 -0.8053 -0.8053 1.9284 1.9284 2.0116 2.0116 2.1296 2.1296 2.5009 2.5009 2.8566 2.8566 2.9923 2.9923 3.2902 3.2902 3.4787 3.4787 3.7329 3.7329 4.1022 4.1022 4.2898 4.2898 4.4044 4.4044 4.7561 4.7561 4.8651 4.8651 5.1372 5.1372 5.3592 5.3592 5.9098 5.9098 6.0715 6.0715 8.0184 8.0184 8.4443 8.4443 8.9216 8.9216 9.2254 9.2254 9.4950 9.4950 9.7152 9.7152 9.8470 9.8470 10.2910 10.2910 10.6521 10.6521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0322-0.3081 ( 8441 PWs) bands (ev): -6.5591 -6.5591 -6.1435 -6.1435 -5.9209 -5.9209 -5.8224 -5.8224 -4.6062 -4.6062 -3.7446 -3.7446 -2.8256 -2.8256 -2.5889 -2.5889 -2.2023 -2.2023 -2.1674 -2.1674 -2.1044 -2.1044 -2.0795 -2.0795 -2.0182 -2.0182 -1.9908 -1.9908 -1.9105 -1.9105 -1.7732 -1.7732 -1.5490 -1.5490 -1.5193 -1.5193 -1.4738 -1.4738 -1.4528 -1.4528 -1.4259 -1.4259 -1.3952 -1.3952 -1.3733 -1.3733 -1.3260 -1.3260 -1.2887 -1.2887 -1.2284 -1.2284 -1.1081 -1.1081 -0.6998 -0.6998 1.6586 1.6586 2.0641 2.0641 2.2774 2.2774 2.5114 2.5114 2.7140 2.7140 3.1161 3.1161 3.2583 3.2583 3.4184 3.4184 3.7248 3.7248 3.9489 3.9489 4.2806 4.2806 4.6866 4.6866 4.7924 4.7924 5.0264 5.0264 5.2565 5.2565 5.3877 5.3877 5.7197 5.7197 6.0557 6.0557 7.8561 7.8561 8.5188 8.5188 8.7661 8.7661 9.0901 9.0901 9.4393 9.4393 9.8421 9.8421 10.0961 10.0961 10.2138 10.2138 10.5519 10.5519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2843-0.0712 ( 8418 PWs) bands (ev): -6.6512 -6.6512 -5.9411 -5.9411 -5.8913 -5.8913 -5.4152 -5.4152 -5.2840 -5.2840 -3.3980 -3.3980 -3.1366 -3.1366 -2.6796 -2.6796 -2.2135 -2.2135 -2.1400 -2.1400 -2.1064 -2.1064 -2.0853 -2.0853 -2.0299 -2.0299 -2.0150 -2.0150 -1.9705 -1.9705 -1.7400 -1.7400 -1.5718 -1.5718 -1.5171 -1.5171 -1.4673 -1.4673 -1.4483 -1.4483 -1.4108 -1.4108 -1.4003 -1.4003 -1.3874 -1.3874 -1.3619 -1.3619 -1.2842 -1.2842 -1.2678 -1.2678 -1.1707 -1.1707 -0.4689 -0.4689 1.1554 1.1554 2.0531 2.0531 2.3133 2.3133 2.4185 2.4185 2.7883 2.7883 3.1469 3.1469 3.3475 3.3475 4.0208 4.0208 4.0816 4.0816 4.2199 4.2199 4.4320 4.4320 4.5387 4.5387 4.6222 4.6222 5.2464 5.2464 5.3721 5.3721 5.5044 5.5044 5.7286 5.7286 6.1401 6.1401 8.1295 8.1295 8.4454 8.4454 8.7380 8.7380 9.1385 9.1385 9.4166 9.4166 9.6769 9.6769 9.8432 9.8432 9.9460 9.9460 10.5172 10.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2843 0.2013 ( 8459 PWs) bands (ev): -6.5085 -6.5085 -6.0101 -6.0101 -5.9106 -5.9106 -5.9026 -5.9026 -4.5330 -4.5330 -4.0015 -4.0015 -2.8335 -2.8335 -2.7100 -2.7100 -2.1806 -2.1806 -2.1489 -2.1489 -2.1172 -2.1172 -2.0766 -2.0766 -2.0411 -2.0411 -2.0051 -2.0051 -1.9465 -1.9465 -1.7716 -1.7716 -1.5455 -1.5455 -1.5148 -1.5148 -1.4864 -1.4864 -1.4439 -1.4439 -1.4109 -1.4109 -1.4006 -1.4006 -1.3855 -1.3855 -1.3688 -1.3688 -1.3165 -1.3165 -1.2845 -1.2845 -0.9202 -0.9202 -0.8510 -0.8510 1.5988 1.5988 2.0137 2.0137 2.3010 2.3010 2.5743 2.5743 2.8886 2.8886 3.1128 3.1128 3.5823 3.5823 3.6330 3.6330 3.8649 3.8649 4.1919 4.1919 4.5044 4.5044 4.5476 4.5476 4.6906 4.6906 4.9696 4.9696 5.1980 5.1980 5.3527 5.3527 5.6254 5.6254 6.0132 6.0132 8.5596 8.5596 8.9314 8.9314 9.0064 9.0064 9.1212 9.1212 9.3273 9.3273 9.4891 9.4891 9.8483 9.8483 9.9342 9.9342 10.1394 10.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2843-0.3436 ( 8450 PWs) bands (ev): -6.4698 -6.4698 -6.0704 -6.0704 -5.9343 -5.9343 -5.8625 -5.8625 -4.6639 -4.6639 -3.7538 -3.7538 -2.9297 -2.9297 -2.7100 -2.7100 -2.1992 -2.1992 -2.1570 -2.1570 -2.1221 -2.1221 -2.0818 -2.0818 -2.0533 -2.0533 -1.9992 -1.9992 -1.9306 -1.9306 -1.7792 -1.7792 -1.5599 -1.5599 -1.5138 -1.5138 -1.4758 -1.4758 -1.4543 -1.4543 -1.4275 -1.4275 -1.4151 -1.4151 -1.3862 -1.3862 -1.3724 -1.3724 -1.2912 -1.2912 -1.2339 -1.2339 -1.1721 -1.1721 -0.4620 -0.4620 1.3290 1.3290 2.1339 2.1339 2.2460 2.2460 2.3856 2.3856 2.9407 2.9407 3.1897 3.1897 3.4676 3.4676 3.7177 3.7177 3.8271 3.8271 4.2349 4.2349 4.3006 4.3006 4.5572 4.5572 4.7042 4.7042 5.0892 5.0892 5.3595 5.3595 5.6048 5.6048 5.7741 5.7741 6.0824 6.0824 7.5501 7.5501 8.9545 8.9545 8.9757 8.9757 9.2506 9.2506 9.5452 9.5452 9.7562 9.7562 9.8657 9.8657 10.1625 10.1626 10.3889 10.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4719 0.0356 ( 8454 PWs) bands (ev): -6.5708 -6.5708 -5.9723 -5.9723 -5.8724 -5.8724 -5.3655 -5.3655 -5.2827 -5.2827 -3.4282 -3.4282 -3.3086 -3.3086 -2.7470 -2.7470 -2.2129 -2.2129 -2.1571 -2.1571 -2.1362 -2.1362 -2.1099 -2.1099 -2.0445 -2.0445 -2.0143 -2.0143 -1.9545 -1.9545 -1.7552 -1.7552 -1.5686 -1.5686 -1.5224 -1.5224 -1.5050 -1.5050 -1.4685 -1.4685 -1.4165 -1.4165 -1.4048 -1.4048 -1.3892 -1.3892 -1.3757 -1.3757 -1.3038 -1.3038 -1.2518 -1.2518 -1.1732 -1.1732 -0.3055 -0.3055 1.0363 1.0363 1.7235 1.7235 1.9462 1.9462 2.3575 2.3575 3.1083 3.1083 3.4509 3.4509 3.6823 3.6823 3.9129 3.9129 4.1263 4.1263 4.4728 4.4728 4.6438 4.6438 4.7631 4.7631 5.1656 5.1656 5.3172 5.3172 5.4401 5.4401 5.6364 5.6364 5.8408 5.8408 6.2907 6.2907 7.9571 7.9571 8.1945 8.1945 8.6169 8.6169 9.1100 9.1100 9.1777 9.1777 9.3463 9.3463 9.7838 9.7838 9.9604 9.9604 10.2700 10.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4719 0.3081 ( 8444 PWs) bands (ev): -6.4164 -6.4164 -6.0092 -6.0092 -5.9417 -5.9417 -5.8477 -5.8477 -4.5903 -4.5903 -3.9880 -3.9880 -2.9814 -2.9814 -2.7758 -2.7758 -2.1883 -2.1883 -2.1685 -2.1685 -2.1282 -2.1282 -2.1104 -2.1104 -2.0548 -2.0548 -2.0200 -2.0200 -1.9098 -1.9098 -1.7852 -1.7852 -1.5547 -1.5547 -1.5291 -1.5291 -1.4911 -1.4911 -1.4665 -1.4665 -1.4420 -1.4420 -1.4109 -1.4109 -1.3922 -1.3922 -1.3753 -1.3753 -1.3173 -1.3173 -1.2789 -1.2789 -0.9117 -0.9117 -0.7820 -0.7820 1.3659 1.3659 1.9665 1.9665 2.0938 2.0938 2.5891 2.5891 2.8152 2.8152 3.4606 3.4606 3.5777 3.5777 3.9317 3.9317 4.0377 4.0377 4.1774 4.1774 4.5343 4.5343 4.6576 4.6576 5.0963 5.0963 5.2914 5.2914 5.4405 5.4405 5.5670 5.5670 5.8215 5.8215 6.2658 6.2658 8.3240 8.3240 8.5010 8.5010 8.8391 8.8391 8.9256 8.9256 9.1444 9.1444 9.3945 9.3945 9.7116 9.7116 9.8713 9.8713 10.0891 10.0891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4719-0.2369 ( 8444 PWs) bands (ev): -6.4139 -6.4139 -5.9810 -5.9810 -5.9293 -5.9293 -5.8888 -5.8888 -4.6548 -4.6548 -3.8816 -3.8816 -3.0117 -3.0117 -2.7867 -2.7867 -2.2033 -2.2033 -2.1542 -2.1542 -2.1383 -2.1383 -2.1263 -2.1263 -2.0521 -2.0521 -2.0232 -2.0232 -1.9080 -1.9080 -1.7792 -1.7792 -1.5651 -1.5651 -1.5174 -1.5174 -1.4954 -1.4954 -1.4783 -1.4783 -1.4463 -1.4463 -1.4141 -1.4141 -1.3919 -1.3919 -1.3742 -1.3742 -1.2980 -1.2980 -1.2622 -1.2622 -1.1250 -1.1250 -0.4533 -0.4533 1.3223 1.3223 1.8793 1.8793 2.0230 2.0230 2.3947 2.3947 3.1061 3.1061 3.3434 3.3434 3.5718 3.5718 3.7753 3.7753 4.0713 4.0713 4.2908 4.2908 4.6143 4.6143 4.7234 4.7234 5.0420 5.0420 5.3195 5.3195 5.4961 5.4961 5.6727 5.6727 5.8205 5.8205 6.2195 6.2195 8.0482 8.0482 8.5558 8.5558 8.6076 8.6076 8.9506 8.9506 9.1820 9.1820 9.4189 9.4189 9.7716 9.7716 10.0371 10.0371 10.3906 10.3907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2198 0.0000 ( 8454 PWs) bands (ev): -6.6771 -6.6771 -5.9352 -5.9352 -5.8845 -5.8845 -5.3672 -5.3672 -5.2881 -5.2881 -3.3191 -3.3191 -3.2733 -3.2733 -2.6360 -2.6360 -2.2152 -2.2152 -2.1711 -2.1711 -2.1296 -2.1296 -2.0970 -2.0970 -2.0397 -2.0397 -2.0083 -2.0083 -1.9346 -1.9346 -1.7439 -1.7439 -1.5663 -1.5663 -1.5260 -1.5260 -1.4919 -1.4919 -1.4537 -1.4537 -1.4201 -1.4201 -1.4073 -1.4073 -1.3706 -1.3706 -1.3590 -1.3590 -1.3212 -1.3212 -1.2548 -1.2548 -1.1643 -1.1643 -0.3018 -0.3018 1.3742 1.3742 1.6924 1.6924 1.8639 1.8639 2.3315 2.3315 2.7339 2.7339 3.2148 3.2148 3.5333 3.5333 4.0314 4.0314 4.1623 4.1623 4.3543 4.3543 4.5482 4.5482 4.7981 4.7981 4.9058 4.9058 5.1152 5.1152 5.3257 5.3257 5.7556 5.7556 5.8256 5.8256 6.1729 6.1729 7.3105 7.3105 8.4102 8.4102 8.9896 8.9896 9.0763 9.0763 9.5051 9.5051 9.5962 9.5962 9.8409 9.8409 10.0363 10.0363 10.2685 10.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2198 0.2725 ( 8444 PWs) bands (ev): -6.5144 -6.5144 -6.0829 -6.0829 -5.9067 -5.9067 -5.8212 -5.8212 -4.5869 -4.5869 -3.8817 -3.8817 -2.8915 -2.8915 -2.6805 -2.6805 -2.2021 -2.2021 -2.1744 -2.1744 -2.1256 -2.1256 -2.1002 -2.1002 -2.0382 -2.0382 -2.0164 -2.0164 -1.9106 -1.9106 -1.7537 -1.7537 -1.5540 -1.5540 -1.5317 -1.5317 -1.4879 -1.4879 -1.4609 -1.4609 -1.4342 -1.4342 -1.4060 -1.4060 -1.3814 -1.3814 -1.3603 -1.3603 -1.2964 -1.2964 -1.2746 -1.2746 -1.0407 -1.0407 -0.6468 -0.6468 1.5935 1.5935 1.9487 1.9487 2.0053 2.0053 2.4032 2.4032 2.7408 2.7408 3.2155 3.2155 3.4852 3.4852 3.6454 3.6454 4.0735 4.0735 4.2613 4.2613 4.4853 4.4853 4.7098 4.7098 4.9378 4.9378 5.2198 5.2198 5.2725 5.2725 5.5260 5.5260 5.8404 5.8404 6.2170 6.2170 8.0356 8.0356 8.1299 8.1299 8.6814 8.6814 8.9195 8.9195 9.3513 9.3513 9.6514 9.6514 9.8713 9.8713 9.9878 9.9878 10.4265 10.4265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2198-0.2725 ( 8444 PWs) bands (ev): -6.5144 -6.5144 -6.0829 -6.0829 -5.9067 -5.9067 -5.8212 -5.8212 -4.5869 -4.5869 -3.8817 -3.8817 -2.8915 -2.8915 -2.6805 -2.6805 -2.2021 -2.2021 -2.1744 -2.1744 -2.1256 -2.1256 -2.1002 -2.1002 -2.0382 -2.0382 -2.0164 -2.0164 -1.9106 -1.9106 -1.7537 -1.7537 -1.5540 -1.5540 -1.5317 -1.5317 -1.4879 -1.4879 -1.4609 -1.4609 -1.4342 -1.4342 -1.4060 -1.4060 -1.3815 -1.3815 -1.3603 -1.3603 -1.2964 -1.2964 -1.2746 -1.2746 -1.0407 -1.0407 -0.6468 -0.6468 1.5935 1.5935 1.9487 1.9487 2.0053 2.0053 2.4032 2.4032 2.7408 2.7408 3.2155 3.2155 3.4852 3.4852 3.6454 3.6454 4.0735 4.0735 4.2613 4.2613 4.4853 4.4853 4.7098 4.7098 4.9378 4.9378 5.2198 5.2198 5.2725 5.2725 5.5260 5.5260 5.8404 5.8404 6.2170 6.2170 8.0356 8.0356 8.1299 8.1299 8.6814 8.6814 8.9195 8.9195 9.3513 9.3513 9.6514 9.6514 9.8712 9.8712 9.9879 9.9879 10.4264 10.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0645 0.0712 ( 8448 PWs) bands (ev): -6.6275 -6.6275 -6.0160 -6.0160 -5.8733 -5.8733 -5.3845 -5.3845 -5.2868 -5.2868 -3.3072 -3.3072 -3.2318 -3.2318 -2.6623 -2.6623 -2.2154 -2.2154 -2.1550 -2.1550 -2.1186 -2.1186 -2.1103 -2.1103 -2.0257 -2.0257 -2.0114 -2.0114 -1.9219 -1.9219 -1.7702 -1.7702 -1.5653 -1.5653 -1.5105 -1.5105 -1.4820 -1.4820 -1.4663 -1.4663 -1.4099 -1.4099 -1.4061 -1.4061 -1.3804 -1.3804 -1.3595 -1.3595 -1.3055 -1.3055 -1.2517 -1.2517 -1.0821 -1.0821 -0.4749 -0.4749 1.3641 1.3641 1.7285 1.7285 2.2952 2.2952 2.4262 2.4262 2.5867 2.5867 3.0801 3.0801 3.3523 3.3523 3.8199 3.8199 4.2018 4.2018 4.2668 4.2668 4.5999 4.5999 4.6436 4.6436 5.0201 5.0201 5.2448 5.2448 5.3105 5.3105 5.5153 5.5153 5.6639 5.6639 6.3328 6.3328 8.0095 8.0095 8.0488 8.0488 8.4366 8.4366 9.3316 9.3316 9.4304 9.4304 9.8069 9.8069 10.2516 10.2516 10.2870 10.2870 10.4997 10.4997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0645 0.3436 ( 8461 PWs) bands (ev): -6.4665 -6.4665 -6.0241 -6.0241 -5.9680 -5.9680 -5.8948 -5.8948 -4.6018 -4.6018 -3.8486 -3.8486 -2.9222 -2.9222 -2.6687 -2.6687 -2.1929 -2.1929 -2.1598 -2.1598 -2.1203 -2.1203 -2.1122 -2.1122 -2.0285 -2.0285 -1.9962 -1.9962 -1.8951 -1.8951 -1.8058 -1.8058 -1.5450 -1.5450 -1.5057 -1.5057 -1.4939 -1.4939 -1.4609 -1.4609 -1.4346 -1.4346 -1.4112 -1.4112 -1.3906 -1.3906 -1.3597 -1.3597 -1.2981 -1.2981 -1.2253 -1.2253 -1.0176 -1.0176 -0.6837 -0.6837 1.6929 1.6929 1.8028 1.8028 2.1499 2.1499 2.5423 2.5423 2.9233 2.9233 3.1036 3.1036 3.2572 3.2572 3.5226 3.5226 3.9941 3.9941 4.1793 4.1793 4.4383 4.4383 4.5902 4.5902 4.8382 4.8382 5.2019 5.2019 5.4670 5.4670 5.5695 5.5695 5.8227 5.8227 6.0997 6.0997 8.2776 8.2776 8.4971 8.4971 8.7799 8.7799 8.9203 8.9203 9.3621 9.3621 9.6275 9.6275 9.7717 9.7717 10.0087 10.0087 10.2835 10.2835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1876 0.0356 ( 8454 PWs) bands (ev): -6.5708 -6.5708 -5.9723 -5.9723 -5.8724 -5.8724 -5.3655 -5.3655 -5.2827 -5.2827 -3.4282 -3.4282 -3.3085 -3.3085 -2.7471 -2.7471 -2.2129 -2.2129 -2.1571 -2.1571 -2.1362 -2.1362 -2.1100 -2.1100 -2.0445 -2.0445 -2.0143 -2.0143 -1.9544 -1.9544 -1.7552 -1.7552 -1.5686 -1.5686 -1.5224 -1.5224 -1.5050 -1.5050 -1.4685 -1.4685 -1.4165 -1.4165 -1.4048 -1.4048 -1.3892 -1.3892 -1.3757 -1.3757 -1.3038 -1.3038 -1.2518 -1.2518 -1.1732 -1.1732 -0.3055 -0.3055 1.0363 1.0363 1.7235 1.7235 1.9462 1.9462 2.3575 2.3575 3.1083 3.1083 3.4509 3.4509 3.6823 3.6823 3.9129 3.9129 4.1263 4.1263 4.4728 4.4728 4.6438 4.6438 4.7631 4.7631 5.1655 5.1655 5.3172 5.3172 5.4401 5.4401 5.6364 5.6364 5.8408 5.8408 6.2907 6.2907 7.9571 7.9571 8.1945 8.1945 8.6169 8.6169 9.1101 9.1101 9.1778 9.1778 9.3463 9.3463 9.7838 9.7838 9.9604 9.9604 10.2700 10.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1876 0.3081 ( 8444 PWs) bands (ev): -6.4164 -6.4164 -6.0092 -6.0092 -5.9417 -5.9417 -5.8477 -5.8477 -4.5903 -4.5903 -3.9880 -3.9880 -2.9814 -2.9814 -2.7759 -2.7759 -2.1883 -2.1883 -2.1685 -2.1685 -2.1282 -2.1282 -2.1104 -2.1104 -2.0548 -2.0548 -2.0200 -2.0200 -1.9098 -1.9098 -1.7852 -1.7852 -1.5547 -1.5547 -1.5291 -1.5291 -1.4911 -1.4911 -1.4665 -1.4665 -1.4420 -1.4420 -1.4109 -1.4109 -1.3922 -1.3922 -1.3752 -1.3752 -1.3173 -1.3173 -1.2789 -1.2789 -0.9117 -0.9117 -0.7819 -0.7819 1.3659 1.3659 1.9664 1.9664 2.0938 2.0938 2.5891 2.5891 2.8152 2.8152 3.4605 3.4605 3.5777 3.5777 3.9317 3.9317 4.0377 4.0377 4.1775 4.1775 4.5343 4.5343 4.6576 4.6576 5.0962 5.0962 5.2915 5.2915 5.4405 5.4405 5.5670 5.5670 5.8215 5.8215 6.2658 6.2658 8.3240 8.3240 8.5010 8.5010 8.8391 8.8391 8.9256 8.9256 9.1444 9.1444 9.3945 9.3945 9.7116 9.7116 9.8714 9.8714 10.0891 10.0891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1876-0.2369 ( 8444 PWs) bands (ev): -6.4139 -6.4139 -5.9810 -5.9810 -5.9293 -5.9293 -5.8888 -5.8888 -4.6548 -4.6548 -3.8816 -3.8816 -3.0116 -3.0116 -2.7867 -2.7867 -2.2033 -2.2033 -2.1542 -2.1542 -2.1383 -2.1383 -2.1263 -2.1263 -2.0521 -2.0521 -2.0232 -2.0232 -1.9080 -1.9080 -1.7791 -1.7791 -1.5651 -1.5651 -1.5174 -1.5174 -1.4954 -1.4954 -1.4783 -1.4783 -1.4463 -1.4463 -1.4142 -1.4142 -1.3919 -1.3919 -1.3742 -1.3742 -1.2980 -1.2980 -1.2622 -1.2622 -1.1250 -1.1250 -0.4533 -0.4533 1.3223 1.3223 1.8793 1.8793 2.0230 2.0230 2.3947 2.3947 3.1062 3.1062 3.3434 3.3434 3.5718 3.5718 3.7752 3.7752 4.0713 4.0713 4.2908 4.2908 4.6143 4.6143 4.7233 4.7233 5.0420 5.0420 5.3195 5.3195 5.4961 5.4961 5.6728 5.6728 5.8205 5.8205 6.2195 6.2195 8.0482 8.0482 8.5558 8.5558 8.6076 8.6076 8.9506 8.9506 9.1819 9.1819 9.4189 9.4189 9.7716 9.7716 10.0372 10.0372 10.3906 10.3906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5686 0.1424 ( 8480 PWs) bands (ev): -6.5066 -6.5066 -5.9205 -5.9205 -5.8832 -5.8832 -5.3472 -5.3472 -5.2802 -5.2802 -3.4998 -3.4998 -3.4298 -3.4298 -2.8303 -2.8303 -2.2075 -2.2075 -2.1763 -2.1763 -2.1383 -2.1383 -2.1253 -2.1253 -2.0551 -2.0551 -2.0314 -2.0314 -1.9546 -1.9546 -1.7640 -1.7640 -1.5691 -1.5691 -1.5512 -1.5512 -1.4959 -1.4959 -1.4917 -1.4917 -1.4127 -1.4127 -1.4074 -1.4074 -1.3959 -1.3959 -1.3952 -1.3952 -1.2707 -1.2707 -1.2578 -1.2578 -1.2388 -1.2388 -0.1926 -0.1926 0.8734 0.8734 1.5948 1.5948 1.6330 1.6330 2.8525 2.8525 3.3036 3.3036 3.4243 3.4243 3.8457 3.8457 3.8911 3.8911 4.3507 4.3507 4.5362 4.5362 4.8114 4.8114 5.0269 5.0269 5.2035 5.2035 5.5421 5.5421 5.6743 5.6743 5.7543 5.7543 6.0440 6.0440 6.2678 6.2678 7.7179 7.7179 8.3855 8.3855 8.5416 8.5416 8.9612 8.9612 9.0364 9.0364 9.2533 9.2533 9.4133 9.4133 9.7214 9.7214 10.0921 10.0922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5686 0.4148 ( 8449 PWs) bands (ev): -6.3579 -6.3579 -5.9744 -5.9744 -5.9013 -5.9013 -5.8336 -5.8336 -4.6550 -4.6550 -4.0128 -4.0128 -3.0842 -3.0842 -2.8832 -2.8832 -2.1907 -2.1907 -2.1759 -2.1759 -2.1405 -2.1405 -2.1327 -2.1327 -2.0746 -2.0746 -2.0452 -2.0452 -1.8820 -1.8820 -1.7952 -1.7952 -1.5596 -1.5596 -1.5476 -1.5476 -1.5000 -1.5000 -1.4912 -1.4912 -1.4511 -1.4511 -1.4122 -1.4122 -1.3945 -1.3945 -1.3874 -1.3874 -1.3121 -1.3121 -1.2932 -1.2932 -1.0349 -1.0349 -0.5921 -0.5921 1.1633 1.1633 1.8623 1.8623 2.2268 2.2268 2.3423 2.3423 3.2065 3.2065 3.3852 3.3852 3.6819 3.6819 4.0932 4.0932 4.2831 4.2831 4.4157 4.4157 4.6237 4.6237 4.8577 4.8577 5.1696 5.1696 5.3116 5.3116 5.6956 5.6956 5.7550 5.7550 5.9631 5.9631 6.3651 6.3651 8.2161 8.2161 8.5581 8.5581 8.7337 8.7337 8.8427 8.8427 8.9588 8.9588 9.2014 9.2014 9.5760 9.5760 9.5873 9.5873 9.9502 9.9502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9224 ev ! total energy = -591.13326854 Ry Harris-Foulkes estimate = -591.13326855 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.22641056 Ry hartree contribution = 138.92123069 Ry xc contribution = -192.17351583 Ry ewald contribution = -379.65457284 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cd2As3I.save init_run : 6.01s CPU 6.43s WALL ( 1 calls) electrons : 133.92s CPU 140.24s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 3.47s WALL ( 1 calls) potinit : 0.44s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 104.62s CPU 105.66s WALL ( 10 calls) sum_band : 24.11s CPU 26.79s WALL ( 10 calls) v_of_rho : 0.33s CPU 0.34s WALL ( 10 calls) v_h : 0.04s CPU 0.03s WALL ( 10 calls) v_xc : 0.30s CPU 0.31s WALL ( 10 calls) newd : 5.03s CPU 7.85s WALL ( 10 calls) mix_rho : 0.16s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.35s WALL ( 546 calls) cegterg : 100.03s CPU 101.00s WALL ( 260 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.06s WALL ( 260 calls) addusdens : 4.81s CPU 7.37s WALL ( 10 calls) Called by *egterg: h_psi : 58.20s CPU 58.84s WALL ( 1164 calls) s_psi : 8.00s CPU 7.98s WALL ( 1164 calls) g_psi : 0.15s CPU 0.15s WALL ( 878 calls) cdiaghg : 22.99s CPU 23.27s WALL ( 1112 calls) cegterg:over : 4.86s CPU 4.88s WALL ( 878 calls) cegterg:upda : 4.01s CPU 4.02s WALL ( 878 calls) cegterg:last : 1.38s CPU 1.42s WALL ( 260 calls) cdiaghg:chol : 1.35s CPU 1.42s WALL ( 1112 calls) cdiaghg:inve : 0.95s CPU 1.08s WALL ( 1112 calls) cdiaghg:para : 1.99s CPU 1.92s WALL ( 2224 calls) Called by h_psi: h_psi:vloc : 45.09s CPU 45.77s WALL ( 1164 calls) h_psi:vnl : 12.86s CPU 12.80s WALL ( 1164 calls) add_vuspsi : 6.60s CPU 6.57s WALL ( 1164 calls) General routines calbec : 8.44s CPU 8.39s WALL ( 1424 calls) fft : 0.80s CPU 0.80s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 44.23s CPU 44.67s WALL ( 387892 calls) interpolate : 0.20s CPU 0.20s WALL ( 80 calls) Parallel routines fft_scatter : 17.32s CPU 17.46s WALL ( 388276 calls) PWSCF : 2m25.85s CPU 2m36.71s WALL This run was terminated on: 11:14:40 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=