Program PWSCF v.5.4.0 starts on 21Mar2017 at 14:41:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 33 10 2549 1102 182 Max 60 34 11 2553 1124 186 Sum 4249 2433 731 183663 80103 13205 bravais-lattice index = 14 lattice parameter (alat) = 13.0699 a.u. unit-cell volume = 1837.2509 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 13.069882 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.299493 celldm(5)= -0.299493 celldm(6)= -0.299493 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.299493 0.954098 0.000000 ) a(3) = ( -0.299493 -0.407914 0.862502 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.313902 0.495695 ) b(2) = ( 0.000000 1.048110 0.495695 ) b(3) = ( 0.000000 0.000000 1.159417 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2898543), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5797086), wk = 0.0156250 k( 4) = ( 0.0000000 0.2620275 0.1239238), wk = 0.0312500 k( 5) = ( 0.0000000 0.2620275 0.4137781), wk = 0.0312500 k( 6) = ( 0.0000000 0.2620275 -0.4557848), wk = 0.0312500 k( 7) = ( 0.0000000 0.2620275 -0.1659305), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5240550 -0.2478476), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5240550 0.0420067), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5240550 -0.8275561), wk = 0.0156250 k( 11) = ( 0.2500000 0.0784755 0.1239238), wk = 0.0312500 k( 12) = ( 0.2500000 0.0784755 0.4137781), wk = 0.0312500 k( 13) = ( 0.2500000 0.0784755 -0.4557848), wk = 0.0312500 k( 14) = ( 0.2500000 0.0784755 -0.1659305), wk = 0.0312500 k( 15) = ( 0.2500000 0.3405030 0.2478476), wk = 0.0312500 k( 16) = ( 0.2500000 0.3405030 0.5377019), wk = 0.0312500 k( 17) = ( 0.2500000 0.3405030 -0.3318610), wk = 0.0312500 k( 18) = ( 0.2500000 0.3405030 -0.0420067), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4455795 -0.1239238), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4455795 0.1659305), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4455795 -0.7036324), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4455795 -0.4137781), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1835520 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1835520 0.2898543), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1835520 -0.5797086), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1835520 -0.2898543), wk = 0.0312500 k( 27) = ( -0.5000000 -0.1569510 -0.2478476), wk = 0.0156250 k( 28) = ( -0.5000000 -0.1569510 0.0420067), wk = 0.0312500 k( 29) = ( -0.5000000 -0.1569510 -0.8275561), wk = 0.0156250 k( 30) = ( -0.5000000 0.1050765 -0.1239238), wk = 0.0312500 k( 31) = ( -0.5000000 0.1050765 0.1659305), wk = 0.0312500 k( 32) = ( -0.5000000 0.1050765 -0.7036324), wk = 0.0312500 k( 33) = ( -0.5000000 0.1050765 -0.4137781), wk = 0.0312500 k( 34) = ( -0.5000000 -0.6810060 -0.4956951), wk = 0.0156250 k( 35) = ( -0.5000000 -0.6810060 -0.2058409), wk = 0.0312500 k( 36) = ( -0.5000000 -0.6810060 -1.0754037), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 183663 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 80103 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 296, 76) NL pseudopotentials 0.65 Mb ( 148, 288) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2550) G-vector shells 0.02 Mb ( 2256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 296, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.67 Mb ( 288, 2, 76) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99879, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 33.9 secs total energy = -277.89297605 Ry Harris-Foulkes estimate = -278.41001112 Ry estimated scf accuracy < 0.82488271 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 4.6 total cpu time spent up to now is 56.5 secs total energy = -278.04436424 Ry Harris-Foulkes estimate = -278.26991776 Ry estimated scf accuracy < 0.39109313 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-04, avg # of iterations = 2.9 total cpu time spent up to now is 76.5 secs total energy = -278.14496848 Ry Harris-Foulkes estimate = -278.17027687 Ry estimated scf accuracy < 0.05389568 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-05, avg # of iterations = 2.4 total cpu time spent up to now is 95.2 secs total energy = -278.15669833 Ry Harris-Foulkes estimate = -278.15844718 Ry estimated scf accuracy < 0.00411460 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-06, avg # of iterations = 3.6 total cpu time spent up to now is 115.5 secs total energy = -278.15738770 Ry Harris-Foulkes estimate = -278.15821092 Ry estimated scf accuracy < 0.00177937 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 3.0 total cpu time spent up to now is 133.6 secs total energy = -278.15781696 Ry Harris-Foulkes estimate = -278.15790307 Ry estimated scf accuracy < 0.00023003 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 3.0 total cpu time spent up to now is 151.3 secs total energy = -278.15785356 Ry Harris-Foulkes estimate = -278.15785500 Ry estimated scf accuracy < 0.00000404 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-09, avg # of iterations = 3.1 total cpu time spent up to now is 173.1 secs total energy = -278.15785666 Ry Harris-Foulkes estimate = -278.15785703 Ry estimated scf accuracy < 0.00000107 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.0 total cpu time spent up to now is 192.5 secs total energy = -278.15785679 Ry Harris-Foulkes estimate = -278.15785686 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 211.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10007 PWs) bands (ev): -23.7930 -23.7930 -15.0155 -15.0155 -14.7364 -14.7364 -14.7364 -14.7364 -13.9134 -13.9134 -13.8863 -13.8863 -13.8863 -13.8863 -9.6135 -9.6135 -7.0747 -7.0747 -6.2867 -6.2867 -6.2750 -6.2750 -5.8573 -5.8573 -5.5683 -5.5683 -5.5664 -5.5664 -4.2777 -4.2777 -3.6137 -3.6137 -3.6136 -3.6136 -3.1447 -3.1447 -3.1295 -3.1295 -2.8708 -2.8708 -2.6682 -2.6682 -1.9960 -1.9960 -1.9680 -1.9680 -1.3990 -1.3990 -1.3894 -1.3894 -1.1780 -1.1780 -0.7376 -0.7376 -0.6880 -0.6880 -0.5401 -0.5401 -0.5163 -0.5163 -0.2226 -0.2226 -0.2041 -0.2041 4.3079 4.3079 4.3170 4.3170 4.5914 4.5914 4.6028 4.6028 5.3707 5.3707 6.1085 6.1085 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 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 0.2899 ( 10001 PWs) bands (ev): -23.7930 -23.7930 -14.9817 -14.9817 -14.7601 -14.7600 -14.7512 -14.7512 -13.9508 -13.9507 -13.8695 -13.8694 -13.8654 -13.8654 -9.6040 -9.6040 -7.1371 -7.1367 -6.3106 -6.3105 -6.2462 -6.2458 -5.7331 -5.7308 -5.5680 -5.5673 -5.5403 -5.5368 -4.3024 -4.3023 -3.6561 -3.6478 -3.5948 -3.5859 -3.2393 -3.2279 -3.0951 -3.0903 -2.9741 -2.9727 -2.5416 -2.5314 -2.0649 -2.0629 -1.9632 -1.9568 -1.4308 -1.4227 -1.3736 -1.3696 -1.1066 -1.0996 -0.8331 -0.8308 -0.7839 -0.7784 -0.5470 -0.5458 -0.5091 -0.5033 -0.1985 -0.1949 -0.1612 -0.1589 4.2107 4.2114 4.2474 4.2478 4.6165 4.6170 4.6286 4.6287 5.4672 5.4675 6.5156 6.5159 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 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 0.0000-0.5797 ( 10020 PWs) bands (ev): -23.7930 -23.7930 -14.9350 -14.9350 -14.7967 -14.7967 -14.7654 -14.7654 -13.9769 -13.9769 -13.8636 -13.8636 -13.8452 -13.8452 -9.5945 -9.5945 -7.1904 -7.1904 -6.3389 -6.3389 -6.2130 -6.2130 -5.6046 -5.6046 -5.5679 -5.5679 -5.5146 -5.5146 -4.3231 -4.3231 -3.6788 -3.6788 -3.5743 -3.5743 -3.3070 -3.3070 -3.1616 -3.1616 -2.9572 -2.9572 -2.3158 -2.3158 -2.1942 -2.1942 -2.0857 -2.0857 -1.4177 -1.4177 -1.2412 -1.2412 -1.0471 -1.0471 -1.0133 -1.0133 -0.8448 -0.8448 -0.5624 -0.5624 -0.4958 -0.4958 -0.1801 -0.1801 -0.0983 -0.0983 4.1183 4.1183 4.1769 4.1769 4.6426 4.6426 4.6562 4.6562 5.5732 5.5732 7.0522 7.0522 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 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 0.2620 0.1239 ( 10001 PWs) bands (ev): -23.7930 -23.7930 -14.9817 -14.9817 -14.7600 -14.7600 -14.7512 -14.7512 -13.9508 -13.9507 -13.8695 -13.8694 -13.8654 -13.8654 -9.6040 -9.6040 -7.1371 -7.1367 -6.3106 -6.3105 -6.2462 -6.2458 -5.7331 -5.7308 -5.5680 -5.5673 -5.5402 -5.5368 -4.3024 -4.3023 -3.6560 -3.6478 -3.5948 -3.5859 -3.2393 -3.2279 -3.0951 -3.0903 -2.9741 -2.9727 -2.5416 -2.5314 -2.0649 -2.0629 -1.9632 -1.9568 -1.4308 -1.4227 -1.3736 -1.3696 -1.1066 -1.0996 -0.8331 -0.8308 -0.7839 -0.7784 -0.5470 -0.5458 -0.5091 -0.5033 -0.1985 -0.1949 -0.1612 -0.1589 4.2107 4.2114 4.2474 4.2478 4.6165 4.6170 4.6286 4.6287 5.4672 5.4675 6.5156 6.5159 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 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 0.2620 0.4138 ( 9990 PWs) bands (ev): -23.7930 -23.7930 -14.9367 -14.9367 -14.7877 -14.7877 -14.7724 -14.7724 -13.9777 -13.9777 -13.8595 -13.8595 -13.8488 -13.8488 -9.5944 -9.5944 -7.1909 -7.1904 -6.3078 -6.3065 -6.2493 -6.2491 -5.6175 -5.6128 -5.5371 -5.5333 -5.5323 -5.5302 -4.3177 -4.3166 -3.6866 -3.6733 -3.5921 -3.5861 -3.2475 -3.2474 -3.1145 -3.1070 -3.0966 -3.0926 -2.3654 -2.3549 -2.1172 -2.1163 -2.0691 -2.0635 -1.3525 -1.3464 -1.3031 -1.2993 -1.1317 -1.1294 -0.9756 -0.9729 -0.8440 -0.8415 -0.5466 -0.5407 -0.4991 -0.4906 -0.1519 -0.1496 -0.1286 -0.1230 4.1249 4.1255 4.1604 4.1607 4.6444 4.6447 4.6667 4.6678 5.5830 5.5837 6.8591 6.8601 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 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 0.2620-0.4558 ( 10004 PWs) bands (ev): -23.7930 -23.7930 -14.9212 -14.9211 -14.8063 -14.8062 -14.7700 -14.7700 -13.9892 -13.9892 -13.8554 -13.8553 -13.8411 -13.8411 -9.6025 -9.6025 -7.1550 -7.1545 -6.2851 -6.2837 -6.1854 -6.1844 -5.7216 -5.7170 -5.6182 -5.6158 -5.5596 -5.5557 -4.3032 -4.3019 -3.6385 -3.6321 -3.5705 -3.5682 -3.2319 -3.2253 -3.0729 -3.0669 -2.9935 -2.9825 -2.3595 -2.3419 -2.2297 -2.2148 -2.0563 -2.0382 -1.3889 -1.3774 -1.2849 -1.2763 -1.1040 -1.0958 -1.0164 -1.0110 -0.8807 -0.8670 -0.5503 -0.5437 -0.5076 -0.4988 -0.1877 -0.1795 -0.1051 -0.0973 4.1443 4.1454 4.1641 4.1649 4.6084 4.6110 4.6432 4.6455 5.5179 5.5189 7.0465 7.0480 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 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 0.2620-0.1659 ( 9977 PWs) bands (ev): -23.7930 -23.7930 -14.9725 -14.9725 -14.7689 -14.7688 -14.7522 -14.7522 -13.9637 -13.9636 -13.8766 -13.8766 -13.8450 -13.8450 -9.6121 -9.6120 -7.0959 -7.0952 -6.2624 -6.2607 -6.2059 -6.2037 -5.8482 -5.8453 -5.6208 -5.6175 -5.5899 -5.5883 -4.2862 -4.2858 -3.5981 -3.5968 -3.5768 -3.5745 -3.1761 -3.1701 -3.0670 -3.0621 -2.9349 -2.9335 -2.5241 -2.5059 -2.1435 -2.1300 -1.9662 -1.9450 -1.4494 -1.4387 -1.3696 -1.3660 -1.0933 -1.0909 -0.8648 -0.8538 -0.8153 -0.8111 -0.5543 -0.5442 -0.5251 -0.5212 -0.2155 -0.2065 -0.1389 -0.1323 4.2113 4.2159 4.2467 4.2511 4.5688 4.5697 4.6225 4.6230 5.4013 5.4018 6.5864 6.5878 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 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 = 0.0000-0.5241-0.2478 ( 10020 PWs) bands (ev): -23.7930 -23.7930 -14.9350 -14.9350 -14.7967 -14.7967 -14.7654 -14.7654 -13.9769 -13.9769 -13.8636 -13.8636 -13.8452 -13.8452 -9.5945 -9.5945 -7.1904 -7.1904 -6.3389 -6.3389 -6.2130 -6.2130 -5.6046 -5.6046 -5.5679 -5.5679 -5.5146 -5.5146 -4.3231 -4.3231 -3.6788 -3.6788 -3.5743 -3.5743 -3.3070 -3.3070 -3.1616 -3.1616 -2.9572 -2.9572 -2.3158 -2.3158 -2.1942 -2.1942 -2.0857 -2.0857 -1.4177 -1.4177 -1.2412 -1.2412 -1.0471 -1.0471 -1.0133 -1.0133 -0.8448 -0.8448 -0.5624 -0.5624 -0.4958 -0.4958 -0.1801 -0.1801 -0.0983 -0.0983 4.1183 4.1183 4.1769 4.1769 4.6426 4.6426 4.6562 4.6562 5.5732 5.5732 7.0522 7.0522 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 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 = 0.0000-0.5241 0.0420 ( 10004 PWs) bands (ev): -23.7930 -23.7930 -14.9212 -14.9211 -14.8063 -14.8062 -14.7700 -14.7700 -13.9892 -13.9892 -13.8554 -13.8553 -13.8411 -13.8411 -9.6025 -9.6025 -7.1550 -7.1545 -6.2851 -6.2837 -6.1854 -6.1844 -5.7216 -5.7170 -5.6182 -5.6158 -5.5596 -5.5557 -4.3032 -4.3019 -3.6385 -3.6321 -3.5705 -3.5682 -3.2319 -3.2253 -3.0729 -3.0669 -2.9935 -2.9825 -2.3595 -2.3419 -2.2297 -2.2148 -2.0563 -2.0382 -1.3889 -1.3774 -1.2849 -1.2763 -1.1040 -1.0958 -1.0164 -1.0110 -0.8807 -0.8670 -0.5503 -0.5437 -0.5076 -0.4988 -0.1877 -0.1795 -0.1051 -0.0974 4.1443 4.1454 4.1641 4.1649 4.6084 4.6110 4.6432 4.6455 5.5179 5.5189 7.0465 7.0481 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 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 = 0.0000-0.5241-0.8276 ( 10018 PWs) bands (ev): -23.7929 -23.7929 -14.8924 -14.8924 -14.8402 -14.8402 -14.7663 -14.7663 -13.9904 -13.9904 -13.8659 -13.8659 -13.8282 -13.8282 -9.6104 -9.6104 -7.1132 -7.1132 -6.2408 -6.2408 -6.1294 -6.1294 -5.7998 -5.7998 -5.7169 -5.7169 -5.6064 -5.6064 -4.2809 -4.2809 -3.5794 -3.5794 -3.5419 -3.5419 -3.1817 -3.1817 -2.9968 -2.9968 -2.9781 -2.9781 -2.3898 -2.3898 -2.3241 -2.3241 -1.9656 -1.9656 -1.3258 -1.3258 -1.3019 -1.3019 -1.1206 -1.1206 -1.0599 -1.0599 -0.9094 -0.9094 -0.5467 -0.5467 -0.5099 -0.5099 -0.2354 -0.2354 -0.0543 -0.0543 4.1375 4.1375 4.2217 4.2217 4.5530 4.5530 4.6246 4.6246 5.4441 5.4441 7.1579 7.1579 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 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 0.0785 0.1239 ( 10001 PWs) bands (ev): -23.7930 -23.7930 -14.9817 -14.9817 -14.7601 -14.7600 -14.7512 -14.7512 -13.9508 -13.9507 -13.8695 -13.8694 -13.8654 -13.8654 -9.6040 -9.6040 -7.1371 -7.1367 -6.3106 -6.3105 -6.2462 -6.2458 -5.7331 -5.7308 -5.5680 -5.5673 -5.5403 -5.5368 -4.3024 -4.3023 -3.6561 -3.6478 -3.5948 -3.5859 -3.2393 -3.2279 -3.0951 -3.0903 -2.9741 -2.9727 -2.5416 -2.5314 -2.0649 -2.0629 -1.9632 -1.9568 -1.4308 -1.4227 -1.3736 -1.3696 -1.1066 -1.0996 -0.8331 -0.8308 -0.7839 -0.7784 -0.5470 -0.5458 -0.5091 -0.5033 -0.1985 -0.1949 -0.1612 -0.1589 4.2107 4.2114 4.2474 4.2478 4.6165 4.6170 4.6286 4.6287 5.4672 5.4675 6.5156 6.5159 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 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 0.0785 0.4138 ( 9990 PWs) bands (ev): -23.7930 -23.7930 -14.9367 -14.9367 -14.7877 -14.7877 -14.7724 -14.7724 -13.9777 -13.9777 -13.8595 -13.8595 -13.8488 -13.8488 -9.5944 -9.5944 -7.1909 -7.1904 -6.3078 -6.3065 -6.2493 -6.2491 -5.6175 -5.6128 -5.5371 -5.5333 -5.5323 -5.5302 -4.3177 -4.3166 -3.6866 -3.6733 -3.5921 -3.5861 -3.2475 -3.2474 -3.1145 -3.1070 -3.0966 -3.0926 -2.3654 -2.3549 -2.1172 -2.1163 -2.0691 -2.0635 -1.3525 -1.3464 -1.3031 -1.2993 -1.1318 -1.1294 -0.9756 -0.9729 -0.8440 -0.8415 -0.5466 -0.5407 -0.4991 -0.4906 -0.1519 -0.1496 -0.1286 -0.1230 4.1249 4.1255 4.1604 4.1607 4.6444 4.6447 4.6667 4.6678 5.5830 5.5837 6.8591 6.8601 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 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 0.0785-0.4558 ( 10004 PWs) bands (ev): -23.7930 -23.7930 -14.9212 -14.9211 -14.8063 -14.8062 -14.7700 -14.7700 -13.9892 -13.9892 -13.8554 -13.8553 -13.8411 -13.8411 -9.6025 -9.6025 -7.1550 -7.1545 -6.2851 -6.2837 -6.1854 -6.1844 -5.7216 -5.7170 -5.6182 -5.6158 -5.5596 -5.5557 -4.3032 -4.3019 -3.6385 -3.6321 -3.5705 -3.5682 -3.2319 -3.2253 -3.0729 -3.0669 -2.9935 -2.9825 -2.3595 -2.3419 -2.2297 -2.2148 -2.0563 -2.0382 -1.3889 -1.3774 -1.2849 -1.2763 -1.1040 -1.0958 -1.0164 -1.0110 -0.8807 -0.8670 -0.5503 -0.5437 -0.5076 -0.4988 -0.1877 -0.1795 -0.1051 -0.0974 4.1443 4.1454 4.1641 4.1649 4.6084 4.6110 4.6432 4.6455 5.5179 5.5189 7.0465 7.0481 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 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 0.0785-0.1659 ( 9977 PWs) bands (ev): -23.7930 -23.7930 -14.9725 -14.9725 -14.7689 -14.7688 -14.7522 -14.7522 -13.9637 -13.9636 -13.8766 -13.8766 -13.8450 -13.8450 -9.6121 -9.6120 -7.0959 -7.0952 -6.2624 -6.2607 -6.2059 -6.2037 -5.8482 -5.8453 -5.6208 -5.6175 -5.5899 -5.5883 -4.2862 -4.2858 -3.5981 -3.5968 -3.5768 -3.5745 -3.1761 -3.1701 -3.0670 -3.0621 -2.9349 -2.9335 -2.5241 -2.5059 -2.1435 -2.1300 -1.9662 -1.9450 -1.4494 -1.4387 -1.3696 -1.3660 -1.0933 -1.0909 -0.8648 -0.8538 -0.8153 -0.8111 -0.5543 -0.5442 -0.5251 -0.5212 -0.2155 -0.2065 -0.1389 -0.1323 4.2113 4.2159 4.2467 4.2511 4.5688 4.5697 4.6225 4.6230 5.4013 5.4018 6.5864 6.5878 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 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 0.3405 0.2478 ( 9990 PWs) bands (ev): -23.7930 -23.7930 -14.9367 -14.9367 -14.7877 -14.7877 -14.7724 -14.7724 -13.9777 -13.9777 -13.8595 -13.8595 -13.8488 -13.8488 -9.5944 -9.5944 -7.1909 -7.1904 -6.3078 -6.3065 -6.2493 -6.2491 -5.6175 -5.6128 -5.5371 -5.5333 -5.5323 -5.5302 -4.3177 -4.3166 -3.6866 -3.6733 -3.5921 -3.5861 -3.2475 -3.2474 -3.1145 -3.1070 -3.0966 -3.0926 -2.3654 -2.3549 -2.1172 -2.1163 -2.0691 -2.0635 -1.3525 -1.3464 -1.3031 -1.2993 -1.1317 -1.1294 -0.9756 -0.9729 -0.8440 -0.8415 -0.5466 -0.5407 -0.4991 -0.4906 -0.1519 -0.1496 -0.1286 -0.1230 4.1249 4.1255 4.1604 4.1607 4.6444 4.6447 4.6667 4.6678 5.5830 5.5837 6.8591 6.8601 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 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 0.3405 0.5377 ( 9991 PWs) bands (ev): -23.7930 -23.7930 -14.8920 -14.8920 -14.8036 -14.8036 -14.8036 -14.8036 -14.0121 -14.0121 -13.8360 -13.8360 -13.8360 -13.8360 -9.5988 -9.5988 -7.1436 -7.1436 -6.2560 -6.2560 -6.2448 -6.2441 -5.6453 -5.6453 -5.6280 -5.6280 -5.6263 -5.6255 -4.2762 -4.2762 -3.5668 -3.5577 -3.5577 -3.5499 -3.1789 -3.1624 -3.1543 -3.1543 -3.1487 -3.1487 -2.2346 -2.2346 -2.1991 -2.1979 -2.1267 -2.1267 -1.2501 -1.2501 -1.1906 -1.1780 -1.1780 -1.1777 -1.1096 -1.1096 -0.8908 -0.8908 -0.5290 -0.5290 -0.5199 -0.5038 -0.1611 -0.1585 -0.1331 -0.1331 4.0743 4.0743 4.0837 4.0841 4.6339 4.6339 4.6445 4.6464 5.6832 5.6832 6.9570 6.9570 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 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 0.3405-0.3319 ( 9998 PWs) bands (ev): -23.7929 -23.7929 -14.9047 -14.9047 -14.8059 -14.8058 -14.7884 -14.7884 -13.9918 -13.9918 -13.8578 -13.8578 -13.8350 -13.8350 -9.6103 -9.6103 -7.1134 -7.1130 -6.2168 -6.2166 -6.1581 -6.1574 -5.8092 -5.8067 -5.6748 -5.6719 -5.6399 -5.6398 -4.2739 -4.2737 -3.5726 -3.5721 -3.5510 -3.5501 -3.1360 -3.1343 -3.0447 -3.0438 -2.9858 -2.9847 -2.4160 -2.4032 -2.3333 -2.3297 -1.9277 -1.9183 -1.3574 -1.3476 -1.2636 -1.2580 -1.1810 -1.1679 -1.0478 -1.0425 -0.9154 -0.9149 -0.5336 -0.5332 -0.5155 -0.5058 -0.1743 -0.1690 -0.1083 -0.1072 4.1655 4.1657 4.1850 4.1856 4.5763 4.5764 4.6235 4.6238 5.4621 5.4623 7.0444 7.0468 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 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 0.3405-0.0420 ( 9980 PWs) bands (ev): -23.7930 -23.7930 -14.9465 -14.9465 -14.7772 -14.7771 -14.7718 -14.7718 -13.9560 -13.9559 -13.8820 -13.8820 -13.8495 -13.8495 -9.6061 -9.6061 -7.1659 -7.1651 -6.2324 -6.2304 -6.2163 -6.2160 -5.7501 -5.7494 -5.5920 -5.5903 -5.5409 -5.5400 -4.3163 -4.3147 -3.7021 -3.6952 -3.5838 -3.5821 -3.1341 -3.1275 -3.0694 -3.0691 -2.9565 -2.9543 -2.4715 -2.4533 -2.2040 -2.2013 -1.9776 -1.9650 -1.4507 -1.4442 -1.3368 -1.3322 -1.1413 -1.1319 -0.9410 -0.9383 -0.8638 -0.8568 -0.5549 -0.5446 -0.5010 -0.4940 -0.1643 -0.1606 -0.1062 -0.0979 4.2179 4.2186 4.2530 4.2540 4.6043 4.6048 4.6511 4.6514 5.3646 5.3649 6.8408 6.8425 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 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 = 0.2500-0.4456-0.1239 ( 10004 PWs) bands (ev): -23.7930 -23.7930 -14.9212 -14.9211 -14.8063 -14.8062 -14.7700 -14.7700 -13.9892 -13.9892 -13.8554 -13.8553 -13.8411 -13.8411 -9.6025 -9.6025 -7.1550 -7.1545 -6.2851 -6.2837 -6.1854 -6.1844 -5.7216 -5.7170 -5.6182 -5.6158 -5.5596 -5.5557 -4.3032 -4.3019 -3.6385 -3.6321 -3.5705 -3.5682 -3.2319 -3.2253 -3.0729 -3.0669 -2.9935 -2.9825 -2.3595 -2.3419 -2.2297 -2.2148 -2.0563 -2.0382 -1.3889 -1.3774 -1.2849 -1.2763 -1.1040 -1.0958 -1.0164 -1.0110 -0.8807 -0.8670 -0.5503 -0.5437 -0.5076 -0.4988 -0.1877 -0.1795 -0.1051 -0.0974 4.1443 4.1454 4.1641 4.1649 4.6084 4.6110 4.6432 4.6455 5.5179 5.5189 7.0465 7.0480 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 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 = 0.2500-0.4456 0.1659 ( 9998 PWs) bands (ev): -23.7929 -23.7929 -14.9047 -14.9047 -14.8059 -14.8058 -14.7884 -14.7884 -13.9918 -13.9917 -13.8578 -13.8578 -13.8350 -13.8350 -9.6103 -9.6103 -7.1134 -7.1130 -6.2168 -6.2166 -6.1581 -6.1574 -5.8092 -5.8068 -5.6748 -5.6719 -5.6400 -5.6398 -4.2739 -4.2737 -3.5726 -3.5721 -3.5510 -3.5501 -3.1360 -3.1343 -3.0447 -3.0438 -2.9858 -2.9847 -2.4160 -2.4032 -2.3333 -2.3297 -1.9277 -1.9183 -1.3574 -1.3476 -1.2636 -1.2580 -1.1810 -1.1679 -1.0478 -1.0425 -0.9154 -0.9149 -0.5336 -0.5332 -0.5155 -0.5058 -0.1743 -0.1690 -0.1083 -0.1072 4.1655 4.1657 4.1850 4.1856 4.5763 4.5764 4.6235 4.6238 5.4621 5.4623 7.0444 7.0467 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 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 = 0.2500-0.4456-0.7036 ( 9990 PWs) bands (ev): -23.7929 -23.7929 -14.8887 -14.8886 -14.8234 -14.8234 -14.7857 -14.7856 -13.9650 -13.9649 -13.8714 -13.8714 -13.8532 -13.8532 -9.6081 -9.6081 -7.1898 -7.1894 -6.1957 -6.1943 -6.1418 -6.1417 -5.7594 -5.7572 -5.6167 -5.6162 -5.5589 -5.5576 -4.3086 -4.3067 -3.6813 -3.6802 -3.6694 -3.6634 -3.0490 -3.0473 -2.9682 -2.9609 -2.9204 -2.9167 -2.4675 -2.4576 -2.4250 -2.4248 -1.8934 -1.8919 -1.3897 -1.3836 -1.3346 -1.3317 -1.2293 -1.2167 -1.0661 -1.0659 -0.9020 -0.8981 -0.5317 -0.5305 -0.5017 -0.5014 -0.1387 -0.1333 -0.0572 -0.0538 4.2328 4.2336 4.2473 4.2473 4.6381 4.6385 4.6544 4.6551 5.2831 5.2838 6.8462 6.8471 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 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 = 0.2500-0.4456-0.4138 ( 10000 PWs) bands (ev): -23.7929 -23.7929 -14.9127 -14.9127 -14.8009 -14.8009 -14.7826 -14.7826 -13.9611 -13.9611 -13.8715 -13.8715 -13.8581 -13.8581 -9.6002 -9.6001 -7.2288 -7.2281 -6.2460 -6.2437 -6.1848 -6.1834 -5.6792 -5.6749 -5.5201 -5.5178 -5.5077 -5.5048 -4.3446 -4.3414 -3.7613 -3.7513 -3.6792 -3.6766 -3.1185 -3.1045 -3.0318 -3.0255 -2.9466 -2.9344 -2.4194 -2.4038 -2.2883 -2.2847 -2.0021 -1.9941 -1.4302 -1.4161 -1.3393 -1.3302 -1.2155 -1.1991 -1.0242 -1.0122 -0.8545 -0.8401 -0.5434 -0.5346 -0.4969 -0.4863 -0.1261 -0.1057 -0.0921 -0.0701 4.2024 4.2033 4.2563 4.2578 4.6396 4.6427 4.6685 4.6713 5.3499 5.3511 6.8448 6.8452 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 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 = 0.2500-0.1836 0.0000 ( 9977 PWs) bands (ev): -23.7930 -23.7930 -14.9725 -14.9725 -14.7689 -14.7688 -14.7522 -14.7522 -13.9637 -13.9636 -13.8766 -13.8766 -13.8450 -13.8450 -9.6121 -9.6120 -7.0959 -7.0952 -6.2624 -6.2607 -6.2059 -6.2037 -5.8482 -5.8453 -5.6208 -5.6175 -5.5899 -5.5883 -4.2862 -4.2858 -3.5981 -3.5968 -3.5768 -3.5745 -3.1761 -3.1701 -3.0670 -3.0621 -2.9349 -2.9335 -2.5241 -2.5059 -2.1435 -2.1300 -1.9662 -1.9450 -1.4494 -1.4387 -1.3696 -1.3660 -1.0933 -1.0909 -0.8648 -0.8538 -0.8153 -0.8111 -0.5543 -0.5442 -0.5251 -0.5212 -0.2155 -0.2065 -0.1389 -0.1323 4.2113 4.2159 4.2467 4.2511 4.5688 4.5697 4.6225 4.6230 5.4013 5.4018 6.5864 6.5878 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 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 = 0.2500-0.1836 0.2899 ( 9980 PWs) bands (ev): -23.7930 -23.7930 -14.9465 -14.9465 -14.7772 -14.7771 -14.7718 -14.7718 -13.9560 -13.9559 -13.8820 -13.8820 -13.8495 -13.8495 -9.6061 -9.6061 -7.1659 -7.1651 -6.2324 -6.2304 -6.2163 -6.2160 -5.7501 -5.7494 -5.5920 -5.5903 -5.5409 -5.5400 -4.3163 -4.3147 -3.7021 -3.6952 -3.5838 -3.5821 -3.1341 -3.1275 -3.0694 -3.0691 -2.9565 -2.9543 -2.4715 -2.4533 -2.2040 -2.2013 -1.9776 -1.9650 -1.4507 -1.4442 -1.3368 -1.3322 -1.1413 -1.1319 -0.9410 -0.9383 -0.8638 -0.8568 -0.5549 -0.5446 -0.5010 -0.4940 -0.1643 -0.1606 -0.1062 -0.0979 4.2179 4.2186 4.2530 4.2539 4.6043 4.6048 4.6511 4.6514 5.3646 5.3649 6.8407 6.8425 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 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 = 0.2500-0.1836-0.5797 ( 10000 PWs) bands (ev): -23.7929 -23.7929 -14.9127 -14.9127 -14.8009 -14.8009 -14.7826 -14.7826 -13.9611 -13.9611 -13.8715 -13.8715 -13.8581 -13.8581 -9.6002 -9.6001 -7.2288 -7.2281 -6.2460 -6.2437 -6.1848 -6.1834 -5.6792 -5.6749 -5.5201 -5.5178 -5.5077 -5.5048 -4.3446 -4.3414 -3.7613 -3.7513 -3.6792 -3.6766 -3.1185 -3.1045 -3.0318 -3.0255 -2.9466 -2.9344 -2.4194 -2.4038 -2.2883 -2.2847 -2.0021 -1.9941 -1.4302 -1.4161 -1.3393 -1.3302 -1.2155 -1.1991 -1.0242 -1.0122 -0.8545 -0.8401 -0.5434 -0.5346 -0.4969 -0.4863 -0.1261 -0.1057 -0.0921 -0.0701 4.2024 4.2033 4.2563 4.2578 4.6396 4.6427 4.6685 4.6713 5.3499 5.3511 6.8448 6.8452 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 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 = 0.2500-0.1836-0.2899 ( 9980 PWs) bands (ev): -23.7930 -23.7930 -14.9465 -14.9465 -14.7772 -14.7771 -14.7718 -14.7718 -13.9560 -13.9559 -13.8820 -13.8820 -13.8495 -13.8495 -9.6061 -9.6061 -7.1659 -7.1651 -6.2324 -6.2304 -6.2163 -6.2160 -5.7501 -5.7494 -5.5920 -5.5903 -5.5409 -5.5400 -4.3163 -4.3147 -3.7021 -3.6952 -3.5838 -3.5821 -3.1341 -3.1275 -3.0694 -3.0691 -2.9565 -2.9543 -2.4715 -2.4533 -2.2040 -2.2013 -1.9776 -1.9650 -1.4507 -1.4442 -1.3368 -1.3322 -1.1413 -1.1319 -0.9410 -0.9383 -0.8638 -0.8568 -0.5549 -0.5446 -0.5010 -0.4940 -0.1643 -0.1606 -0.1062 -0.0979 4.2179 4.2186 4.2530 4.2540 4.6043 4.6048 4.6511 4.6514 5.3646 5.3649 6.8407 6.8425 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 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 =-0.5000-0.1570-0.2478 ( 10020 PWs) bands (ev): -23.7930 -23.7930 -14.9350 -14.9350 -14.7967 -14.7967 -14.7654 -14.7654 -13.9769 -13.9769 -13.8636 -13.8636 -13.8452 -13.8452 -9.5945 -9.5945 -7.1904 -7.1904 -6.3389 -6.3389 -6.2130 -6.2130 -5.6046 -5.6046 -5.5679 -5.5679 -5.5146 -5.5146 -4.3231 -4.3231 -3.6788 -3.6788 -3.5743 -3.5743 -3.3070 -3.3070 -3.1616 -3.1616 -2.9572 -2.9572 -2.3158 -2.3158 -2.1942 -2.1942 -2.0857 -2.0857 -1.4177 -1.4177 -1.2412 -1.2412 -1.0471 -1.0471 -1.0133 -1.0133 -0.8448 -0.8448 -0.5624 -0.5624 -0.4958 -0.4958 -0.1801 -0.1801 -0.0983 -0.0983 4.1183 4.1183 4.1769 4.1769 4.6426 4.6426 4.6562 4.6562 5.5732 5.5732 7.0522 7.0522 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 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 =-0.5000-0.1570 0.0420 ( 10004 PWs) bands (ev): -23.7930 -23.7930 -14.9212 -14.9211 -14.8063 -14.8062 -14.7700 -14.7700 -13.9892 -13.9892 -13.8554 -13.8553 -13.8411 -13.8411 -9.6025 -9.6025 -7.1550 -7.1545 -6.2851 -6.2837 -6.1854 -6.1844 -5.7216 -5.7170 -5.6182 -5.6158 -5.5596 -5.5557 -4.3032 -4.3019 -3.6385 -3.6321 -3.5705 -3.5682 -3.2319 -3.2253 -3.0729 -3.0669 -2.9935 -2.9825 -2.3595 -2.3419 -2.2297 -2.2148 -2.0563 -2.0382 -1.3889 -1.3774 -1.2849 -1.2763 -1.1040 -1.0958 -1.0164 -1.0110 -0.8807 -0.8670 -0.5503 -0.5437 -0.5076 -0.4988 -0.1877 -0.1795 -0.1051 -0.0974 4.1443 4.1454 4.1641 4.1649 4.6084 4.6110 4.6432 4.6455 5.5179 5.5189 7.0464 7.0480 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 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 =-0.5000-0.1570-0.8276 ( 10018 PWs) bands (ev): -23.7929 -23.7929 -14.8924 -14.8924 -14.8402 -14.8402 -14.7663 -14.7663 -13.9904 -13.9904 -13.8659 -13.8659 -13.8283 -13.8283 -9.6104 -9.6104 -7.1132 -7.1132 -6.2408 -6.2408 -6.1294 -6.1294 -5.7998 -5.7998 -5.7169 -5.7169 -5.6064 -5.6064 -4.2809 -4.2809 -3.5794 -3.5794 -3.5419 -3.5419 -3.1817 -3.1817 -2.9968 -2.9968 -2.9781 -2.9781 -2.3898 -2.3898 -2.3241 -2.3241 -1.9656 -1.9656 -1.3258 -1.3258 -1.3019 -1.3019 -1.1206 -1.1206 -1.0599 -1.0599 -0.9094 -0.9094 -0.5467 -0.5467 -0.5099 -0.5099 -0.2354 -0.2354 -0.0543 -0.0543 4.1375 4.1375 4.2217 4.2217 4.5530 4.5530 4.6246 4.6246 5.4441 5.4441 7.1579 7.1579 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 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 0.1051-0.1239 ( 10004 PWs) bands (ev): -23.7930 -23.7930 -14.9212 -14.9211 -14.8063 -14.8062 -14.7700 -14.7700 -13.9892 -13.9892 -13.8554 -13.8553 -13.8411 -13.8411 -9.6025 -9.6025 -7.1550 -7.1545 -6.2851 -6.2837 -6.1854 -6.1844 -5.7216 -5.7170 -5.6182 -5.6158 -5.5596 -5.5557 -4.3032 -4.3019 -3.6385 -3.6321 -3.5705 -3.5682 -3.2319 -3.2253 -3.0729 -3.0669 -2.9935 -2.9825 -2.3595 -2.3419 -2.2297 -2.2148 -2.0563 -2.0382 -1.3889 -1.3774 -1.2849 -1.2763 -1.1040 -1.0958 -1.0164 -1.0110 -0.8807 -0.8670 -0.5503 -0.5437 -0.5076 -0.4988 -0.1877 -0.1795 -0.1051 -0.0973 4.1443 4.1454 4.1641 4.1649 4.6084 4.6110 4.6432 4.6455 5.5179 5.5189 7.0465 7.0481 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 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 0.1051 0.1659 ( 9998 PWs) bands (ev): -23.7929 -23.7929 -14.9047 -14.9047 -14.8059 -14.8058 -14.7884 -14.7884 -13.9918 -13.9918 -13.8578 -13.8578 -13.8350 -13.8350 -9.6103 -9.6103 -7.1134 -7.1130 -6.2168 -6.2166 -6.1581 -6.1574 -5.8092 -5.8067 -5.6748 -5.6719 -5.6399 -5.6398 -4.2739 -4.2737 -3.5726 -3.5721 -3.5510 -3.5501 -3.1360 -3.1343 -3.0447 -3.0438 -2.9858 -2.9847 -2.4160 -2.4032 -2.3333 -2.3297 -1.9277 -1.9183 -1.3574 -1.3476 -1.2636 -1.2580 -1.1810 -1.1679 -1.0478 -1.0425 -0.9154 -0.9149 -0.5336 -0.5332 -0.5155 -0.5058 -0.1743 -0.1690 -0.1083 -0.1072 4.1655 4.1657 4.1850 4.1856 4.5763 4.5764 4.6235 4.6238 5.4621 5.4623 7.0444 7.0468 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 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 0.1051-0.7036 ( 9990 PWs) bands (ev): -23.7929 -23.7929 -14.8887 -14.8886 -14.8235 -14.8234 -14.7857 -14.7856 -13.9650 -13.9649 -13.8714 -13.8714 -13.8532 -13.8532 -9.6081 -9.6081 -7.1898 -7.1894 -6.1957 -6.1943 -6.1418 -6.1417 -5.7594 -5.7572 -5.6167 -5.6162 -5.5589 -5.5576 -4.3086 -4.3067 -3.6813 -3.6802 -3.6694 -3.6634 -3.0490 -3.0473 -2.9682 -2.9609 -2.9204 -2.9167 -2.4675 -2.4576 -2.4249 -2.4248 -1.8934 -1.8919 -1.3897 -1.3836 -1.3346 -1.3317 -1.2293 -1.2167 -1.0661 -1.0659 -0.9020 -0.8981 -0.5317 -0.5305 -0.5017 -0.5014 -0.1387 -0.1333 -0.0572 -0.0538 4.2328 4.2336 4.2473 4.2473 4.6381 4.6385 4.6544 4.6551 5.2831 5.2838 6.8462 6.8471 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 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 0.1051-0.4138 ( 10000 PWs) bands (ev): -23.7929 -23.7929 -14.9127 -14.9127 -14.8009 -14.8009 -14.7826 -14.7826 -13.9611 -13.9611 -13.8715 -13.8715 -13.8581 -13.8581 -9.6002 -9.6001 -7.2288 -7.2281 -6.2460 -6.2437 -6.1848 -6.1834 -5.6792 -5.6749 -5.5201 -5.5178 -5.5077 -5.5048 -4.3446 -4.3414 -3.7613 -3.7513 -3.6792 -3.6766 -3.1185 -3.1045 -3.0318 -3.0255 -2.9466 -2.9344 -2.4194 -2.4038 -2.2883 -2.2847 -2.0021 -1.9941 -1.4302 -1.4161 -1.3393 -1.3302 -1.2155 -1.1991 -1.0242 -1.0122 -0.8545 -0.8401 -0.5434 -0.5346 -0.4969 -0.4863 -0.1261 -0.1057 -0.0921 -0.0701 4.2024 4.2033 4.2563 4.2578 4.6396 4.6427 4.6685 4.6713 5.3499 5.3511 6.8448 6.8452 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 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 =-0.5000-0.6810-0.4957 ( 10018 PWs) bands (ev): -23.7929 -23.7929 -14.8924 -14.8924 -14.8402 -14.8402 -14.7663 -14.7663 -13.9904 -13.9904 -13.8659 -13.8659 -13.8282 -13.8282 -9.6104 -9.6104 -7.1132 -7.1132 -6.2408 -6.2408 -6.1294 -6.1294 -5.7998 -5.7998 -5.7169 -5.7169 -5.6064 -5.6064 -4.2809 -4.2809 -3.5794 -3.5794 -3.5419 -3.5419 -3.1817 -3.1817 -2.9968 -2.9968 -2.9781 -2.9781 -2.3898 -2.3898 -2.3241 -2.3241 -1.9656 -1.9656 -1.3258 -1.3258 -1.3019 -1.3019 -1.1206 -1.1206 -1.0599 -1.0599 -0.9094 -0.9094 -0.5467 -0.5467 -0.5099 -0.5099 -0.2354 -0.2354 -0.0543 -0.0543 4.1375 4.1375 4.2217 4.2217 4.5530 4.5530 4.6246 4.6246 5.4441 5.4441 7.1579 7.1579 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 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 =-0.5000-0.6810-0.2058 ( 9990 PWs) bands (ev): -23.7929 -23.7929 -14.8887 -14.8886 -14.8234 -14.8234 -14.7857 -14.7856 -13.9650 -13.9649 -13.8714 -13.8714 -13.8532 -13.8532 -9.6081 -9.6081 -7.1898 -7.1894 -6.1957 -6.1943 -6.1418 -6.1417 -5.7594 -5.7572 -5.6167 -5.6162 -5.5589 -5.5576 -4.3086 -4.3067 -3.6813 -3.6802 -3.6694 -3.6634 -3.0490 -3.0473 -2.9682 -2.9609 -2.9204 -2.9167 -2.4675 -2.4576 -2.4250 -2.4248 -1.8934 -1.8919 -1.3897 -1.3836 -1.3346 -1.3317 -1.2293 -1.2167 -1.0661 -1.0659 -0.9020 -0.8981 -0.5317 -0.5305 -0.5017 -0.5014 -0.1387 -0.1333 -0.0572 -0.0538 4.2328 4.2336 4.2473 4.2473 4.6381 4.6385 4.6544 4.6551 5.2831 5.2838 6.8462 6.8471 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 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 =-0.5000-0.6810-1.0754 ( 9982 PWs) bands (ev): -23.7929 -23.7929 -14.8832 -14.8832 -14.8058 -14.8058 -14.8058 -14.8058 -13.9383 -13.9383 -13.8790 -13.8790 -13.8790 -13.8790 -9.6057 -9.6057 -7.2603 -7.2603 -6.1599 -6.1599 -6.1457 -6.1457 -5.7108 -5.7108 -5.5087 -5.5087 -5.5074 -5.5074 -4.3333 -4.3333 -3.7991 -3.7991 -3.7927 -3.7927 -2.9380 -2.9380 -2.8598 -2.8598 -2.8458 -2.8458 -2.5657 -2.5657 -2.5269 -2.5269 -1.8404 -1.8404 -1.4431 -1.4431 -1.3864 -1.3864 -1.3662 -1.3662 -0.9986 -0.9986 -0.8784 -0.8784 -0.5209 -0.5209 -0.4920 -0.4920 -0.0810 -0.0810 -0.0439 -0.0439 4.2948 4.2948 4.3066 4.3066 4.6966 4.6966 4.7133 4.7133 5.1041 5.1041 6.6129 6.6129 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 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 3.3095 ev ! total energy = -278.15785682 Ry Harris-Foulkes estimate = -278.15785682 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.05818236 Ry hartree contribution = 74.43492925 Ry xc contribution = -88.39899046 Ry ewald contribution = -160.13561325 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file B4CCl6O.save init_run : 17.33s CPU 9.42s WALL ( 1 calls) electrons : 327.79s CPU 199.59s WALL ( 1 calls) Called by init_run: wfcinit : 15.53s CPU 8.18s WALL ( 1 calls) potinit : 0.28s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 267.96s CPU 168.16s WALL ( 10 calls) sum_band : 55.14s CPU 28.89s WALL ( 10 calls) v_of_rho : 0.36s CPU 0.17s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.31s CPU 0.16s WALL ( 11 calls) newd : 4.12s CPU 2.25s WALL ( 11 calls) mix_rho : 0.26s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.37s WALL ( 756 calls) cegterg : 260.56s CPU 164.37s WALL ( 360 calls) Called by sum_band: sum_band:bec : 8.76s CPU 4.44s WALL ( 360 calls) addusdens : 1.14s CPU 0.70s WALL ( 10 calls) Called by *egterg: h_psi : 194.81s CPU 113.41s WALL ( 1497 calls) s_psi : 11.46s CPU 6.80s WALL ( 1497 calls) g_psi : 0.14s CPU 0.08s WALL ( 1101 calls) cdiaghg : 49.24s CPU 38.70s WALL ( 1461 calls) cegterg:over : 6.72s CPU 4.97s WALL ( 1101 calls) cegterg:upda : 4.88s CPU 3.08s WALL ( 1101 calls) cegterg:last : 1.02s CPU 1.02s WALL ( 360 calls) cdiaghg:chol : 1.85s CPU 1.41s WALL ( 1461 calls) cdiaghg:inve : 1.06s CPU 0.93s WALL ( 1461 calls) cdiaghg:para : 3.04s CPU 2.46s WALL ( 2922 calls) Called by h_psi: h_psi:vloc : 172.83s CPU 100.36s WALL ( 1497 calls) h_psi:vnl : 21.72s CPU 12.90s WALL ( 1497 calls) add_vuspsi : 12.09s CPU 7.11s WALL ( 1497 calls) General routines calbec : 13.84s CPU 7.93s WALL ( 1857 calls) fft : 1.23s CPU 0.66s WALL ( 325 calls) ffts : 0.14s CPU 0.09s WALL ( 84 calls) fftw : 205.15s CPU 116.96s WALL ( 357268 calls) interpolate : 0.44s CPU 0.23s WALL ( 84 calls) Parallel routines fft_scatter : 160.35s CPU 92.14s WALL ( 357677 calls) PWSCF : 5m56.65s CPU 3m52.89s WALL This run was terminated on: 14:45:47 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=