Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:43:11 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 25 7 1259 749 121 Max 36 26 8 1266 771 126 Sum 1127 807 239 40367 24279 3911 bravais-lattice index = 14 lattice parameter (alat) = 6.6972 a.u. unit-cell volume = 659.4454 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.697189 celldm(2)= 1.342607 celldm(3)= 1.635130 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.342607 0.000000 ) a(3) = ( 0.000000 0.000000 1.635130 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.744819 -0.000000 ) b(3) = ( 0.000000 0.000000 0.611572 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 As 5.00 74.92160 As( 1.00) Ni 10.00 58.69340 Ni( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1528931), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.3057861), wk = 0.0071429 k( 4) = ( 0.0000000 0.1489639 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1489639 0.1528931), wk = 0.0142857 k( 6) = ( 0.0000000 0.1489639 -0.3057861), wk = 0.0142857 k( 7) = ( 0.0000000 0.2979278 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2979278 0.1528931), wk = 0.0142857 k( 9) = ( 0.0000000 0.2979278 -0.3057861), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1528931), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.3057861), wk = 0.0142857 k( 13) = ( 0.1428571 0.1489639 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1489639 0.1528931), wk = 0.0285714 k( 15) = ( 0.1428571 0.1489639 -0.3057861), wk = 0.0285714 k( 16) = ( 0.1428571 0.2979278 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2979278 0.1528931), wk = 0.0285714 k( 18) = ( 0.1428571 0.2979278 -0.3057861), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1528931), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.3057861), wk = 0.0142857 k( 22) = ( 0.2857143 0.1489639 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1489639 0.1528931), wk = 0.0285714 k( 24) = ( 0.2857143 0.1489639 -0.3057861), wk = 0.0285714 k( 25) = ( 0.2857143 0.2979278 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2979278 0.1528931), wk = 0.0285714 k( 27) = ( 0.2857143 0.2979278 -0.3057861), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1528931), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.3057861), wk = 0.0142857 k( 31) = ( 0.4285714 0.1489639 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1489639 0.1528931), wk = 0.0285714 k( 33) = ( 0.4285714 0.1489639 -0.3057861), wk = 0.0285714 k( 34) = ( 0.4285714 0.2979278 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2979278 0.1528931), wk = 0.0285714 k( 36) = ( 0.4285714 0.2979278 -0.3057861), wk = 0.0285714 k( 37) = ( 0.0000000 0.1489639 -0.1528931), wk = 0.0142857 k( 38) = ( 0.0000000 0.2979278 -0.1528931), wk = 0.0142857 k( 39) = ( -0.1428571 0.1489639 -0.1528931), wk = 0.0285714 k( 40) = ( -0.1428571 0.2979278 -0.1528931), wk = 0.0285714 k( 41) = ( -0.2857143 0.1489639 -0.1528931), wk = 0.0285714 k( 42) = ( -0.2857143 0.2979278 -0.1528931), wk = 0.0285714 k( 43) = ( -0.4285714 0.1489639 -0.1528931), wk = 0.0285714 k( 44) = ( -0.4285714 0.2979278 -0.1528931), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0142857 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0142857 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0285714 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0285714 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0285714 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0285714 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0285714 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0285714 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0142857 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0142857 k( 39) = ( -0.1428571 0.2000000 -0.2500000), wk = 0.0285714 k( 40) = ( -0.1428571 0.4000000 -0.2500000), wk = 0.0285714 k( 41) = ( -0.2857143 0.2000000 -0.2500000), wk = 0.0285714 k( 42) = ( -0.2857143 0.4000000 -0.2500000), wk = 0.0285714 k( 43) = ( -0.4285714 0.2000000 -0.2500000), wk = 0.0285714 k( 44) = ( -0.4285714 0.4000000 -0.2500000), wk = 0.0285714 Dense grid: 40367 G-vectors FFT dimensions: ( 36, 45, 54) Smooth grid: 24279 G-vectors FFT dimensions: ( 27, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 202, 48) NL pseudopotentials 0.19 Mb ( 101, 124) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1261) G-vector shells 0.00 Mb ( 622) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 202, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 39.99859, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 39.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs total energy = -282.56732922 Ry Harris-Foulkes estimate = -283.21243828 Ry estimated scf accuracy < 1.34846518 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 3.3 total cpu time spent up to now is 14.2 secs total energy = -282.57859511 Ry Harris-Foulkes estimate = -283.51524342 Ry estimated scf accuracy < 5.23692761 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 2.4 total cpu time spent up to now is 19.2 secs total energy = -283.04576755 Ry Harris-Foulkes estimate = -283.06613572 Ry estimated scf accuracy < 0.04907896 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 2.6 total cpu time spent up to now is 24.6 secs total energy = -283.05732249 Ry Harris-Foulkes estimate = -283.06343823 Ry estimated scf accuracy < 0.02767275 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 1.7 total cpu time spent up to now is 28.8 secs total energy = -283.06070246 Ry Harris-Foulkes estimate = -283.06099510 Ry estimated scf accuracy < 0.00208148 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 3.3 total cpu time spent up to now is 34.1 secs total energy = -283.06081034 Ry Harris-Foulkes estimate = -283.06123507 Ry estimated scf accuracy < 0.00265974 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 1.3 total cpu time spent up to now is 38.2 secs total energy = -283.06104188 Ry Harris-Foulkes estimate = -283.06108493 Ry estimated scf accuracy < 0.00034266 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.57E-07, avg # of iterations = 1.9 total cpu time spent up to now is 42.3 secs total energy = -283.06105317 Ry Harris-Foulkes estimate = -283.06106472 Ry estimated scf accuracy < 0.00009791 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 1.3 total cpu time spent up to now is 46.3 secs total energy = -283.06105454 Ry Harris-Foulkes estimate = -283.06105840 Ry estimated scf accuracy < 0.00002496 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-08, avg # of iterations = 2.1 total cpu time spent up to now is 50.6 secs total energy = -283.06105660 Ry Harris-Foulkes estimate = -283.06105703 Ry estimated scf accuracy < 0.00000231 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 3.1 total cpu time spent up to now is 56.3 secs total energy = -283.06105727 Ry Harris-Foulkes estimate = -283.06105737 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 2.1 total cpu time spent up to now is 61.4 secs total energy = -283.06105729 Ry Harris-Foulkes estimate = -283.06105740 Ry estimated scf accuracy < 0.00000051 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 1.8 total cpu time spent up to now is 65.5 secs total energy = -283.06105735 Ry Harris-Foulkes estimate = -283.06105735 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 71.0 secs total energy = -283.06105735 Ry Harris-Foulkes estimate = -283.06105735 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 1.0 total cpu time spent up to now is 74.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3025 PWs) bands (ev): -4.6014 -4.6014 -1.7414 -1.7414 -0.5728 -0.5728 0.4545 0.4545 3.4480 3.4480 4.7192 4.7192 5.6031 5.6031 6.4265 6.4265 6.4636 6.4636 6.5363 6.5363 6.6469 6.6469 7.2011 7.2011 7.3996 7.3996 7.4371 7.4371 7.4835 7.4835 7.5400 7.5400 7.6802 7.6802 7.9659 7.9659 7.9765 7.9765 9.7120 9.7120 10.7756 10.7756 12.8633 12.8633 13.1854 13.1855 13.6314 13.6318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1529 ( 3017 PWs) bands (ev): -4.3562 -4.3562 -2.5851 -2.5851 0.0305 0.0305 0.4899 0.4899 3.6652 3.6652 5.0738 5.0738 5.2546 5.2546 5.8357 5.8357 6.3661 6.3661 6.4378 6.4378 6.5254 6.5254 7.1639 7.1639 7.3148 7.3148 7.4042 7.4042 7.5302 7.5302 7.7292 7.7292 7.9727 7.9727 8.1778 8.1778 8.9120 8.9120 10.0688 10.0688 10.1697 10.1697 11.8568 11.8568 12.6726 12.6726 13.1893 13.1893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3058 ( 3034 PWs) bands (ev): -3.6468 -3.6468 -3.6468 -3.6468 0.4565 0.4565 0.4565 0.4565 4.2015 4.2015 4.2015 4.2015 5.6695 5.6695 5.6695 5.6695 6.4747 6.4747 6.4747 6.4747 6.9700 6.9700 6.9700 6.9700 7.1818 7.1818 7.1818 7.1818 7.7248 7.7248 7.7248 7.7248 8.2467 8.2467 8.2467 8.2467 9.1151 9.1151 9.1151 9.1151 11.0834 11.0834 11.0834 11.0834 12.9940 12.9940 12.9940 12.9940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1490-0.0000 ( 3033 PWs) bands (ev): -4.3611 -4.3611 -1.7844 -1.7844 -0.5239 -0.5239 -0.3930 -0.3930 4.2329 4.2329 4.4952 4.4952 4.7948 4.7948 6.2485 6.2485 6.3436 6.3436 6.4540 6.4540 6.9761 6.9761 7.1959 7.1959 7.2735 7.2735 7.4479 7.4479 7.5297 7.5297 7.6586 7.6586 8.0833 8.0833 8.2127 8.2127 9.0049 9.0049 10.4718 10.4718 11.0549 11.0549 12.5249 12.5249 12.7859 12.7859 13.2783 13.2785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1490 0.1529 ( 3027 PWs) bands (ev): -4.1198 -4.1198 -2.4309 -2.4309 -0.5998 -0.5998 -0.0169 -0.0169 4.0727 4.0727 4.6450 4.6450 5.3294 5.3294 6.3091 6.3091 6.3381 6.3381 6.4196 6.4196 6.9741 6.9741 7.1851 7.1851 7.2887 7.2887 7.4651 7.4651 7.5196 7.5196 7.9205 7.9205 8.0980 8.0980 8.4472 8.4472 8.5235 8.5235 10.4153 10.4153 10.9172 10.9172 11.9870 11.9870 12.4670 12.4670 12.6156 12.6156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1490-0.3058 ( 3028 PWs) bands (ev): -3.4272 -3.4272 -3.4272 -3.4272 -0.2358 -0.2358 -0.2358 -0.2358 4.3921 4.3921 4.3921 4.3921 6.1969 6.1969 6.1969 6.1969 6.3542 6.3542 6.3542 6.3542 7.0662 7.0662 7.0662 7.0662 7.3050 7.3050 7.3050 7.3050 7.8134 7.8134 7.8134 7.8134 8.2094 8.2094 8.2094 8.2094 9.3611 9.3611 9.3611 9.3611 10.7104 10.7104 10.7104 10.7104 12.8531 12.8531 12.8531 12.8531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2979-0.0000 ( 3016 PWs) bands (ev): -3.6572 -3.6572 -2.5880 -2.5880 -0.7095 -0.7095 -0.5168 -0.5168 3.5200 3.5200 3.5574 3.5574 6.2561 6.2561 6.3095 6.3095 6.4340 6.4340 6.5513 6.5513 6.7711 6.7711 7.2323 7.2323 7.2411 7.2411 7.3541 7.3541 7.6177 7.6177 7.6799 7.6799 8.6414 8.6414 9.2982 9.2982 9.8664 9.8664 10.7444 10.7444 11.7979 11.7979 11.8956 11.8956 12.4442 12.4442 12.9323 12.9323 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 0.3502 0.3502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2979 0.1529 ( 3005 PWs) bands (ev): -3.4342 -3.4342 -2.4981 -2.4981 -1.3468 -1.3468 -0.7274 -0.7274 3.8685 3.8685 4.3877 4.3877 6.1232 6.1232 6.2233 6.2233 6.2616 6.2616 6.8073 6.8073 7.0015 7.0015 7.2275 7.2275 7.3182 7.3182 7.4262 7.4262 7.5639 7.5639 7.7333 7.7333 8.6374 8.6374 9.4309 9.4309 9.5673 9.5673 10.6098 10.6098 11.1023 11.1023 11.5622 11.5622 11.8160 11.8160 12.2420 12.2420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2979-0.3058 ( 3010 PWs) bands (ev): -2.8451 -2.8451 -2.8451 -2.8451 -1.3879 -1.3879 -1.3879 -1.3879 4.6905 4.6905 4.6905 4.6905 6.2052 6.2052 6.2052 6.2052 6.5715 6.5715 6.5715 6.5715 7.1995 7.1995 7.1995 7.1995 7.3604 7.3604 7.3605 7.3605 7.4770 7.4770 7.4770 7.4770 9.4040 9.4040 9.4040 9.4040 9.9843 9.9843 9.9843 9.9843 10.3015 10.3015 10.3015 10.3015 11.7401 11.7401 11.7401 11.7401 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3040 PWs) bands (ev): -4.4059 -4.4059 -1.7039 -1.7039 -0.4387 -0.4387 0.5134 0.5134 3.6767 3.6767 4.7043 4.7043 5.6999 5.6999 5.8391 5.8391 6.1649 6.1649 6.3894 6.3894 6.6914 6.6914 7.2127 7.2127 7.2845 7.2845 7.4233 7.4233 7.4911 7.4911 7.5280 7.5280 7.6135 7.6135 7.7665 7.7665 8.2567 8.2567 9.9684 9.9684 10.0256 10.0256 11.5605 11.5605 12.2451 12.2451 13.0116 13.0116 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1529 ( 3030 PWs) bands (ev): -4.1652 -4.1652 -2.4572 -2.4572 0.0512 0.0512 0.5282 0.5282 3.8738 3.8738 5.2165 5.2165 5.3918 5.3918 5.7859 5.7859 5.8327 5.8327 6.2567 6.2567 6.3479 6.3479 7.0673 7.0673 7.1458 7.1458 7.3704 7.3704 7.4363 7.4363 7.6062 7.6062 7.9270 7.9270 8.3183 8.3183 8.8760 8.8760 9.4123 9.4123 10.4808 10.4808 11.7141 11.7141 12.2501 12.2501 12.3375 12.3375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.3058 ( 3034 PWs) bands (ev): -3.4727 -3.4727 -3.4725 -3.4725 0.4498 0.4498 0.4533 0.4533 4.3578 4.3578 4.3707 4.3707 5.6694 5.6694 5.6746 5.6746 6.2816 6.2816 6.3148 6.3148 6.6863 6.6863 6.7233 6.7233 7.1718 7.1718 7.1950 7.1950 7.5551 7.5551 7.5997 7.5997 8.2217 8.2217 8.2317 8.2317 8.7221 8.7221 8.7535 8.7535 11.6137 11.6137 11.6562 11.6562 12.1798 12.1798 12.2364 12.2364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1490-0.0000 ( 3024 PWs) bands (ev): -4.1703 -4.1703 -1.7432 -1.7432 -0.4029 -0.4029 -0.2610 -0.2610 4.3531 4.3531 4.5481 4.5481 4.8290 4.8290 6.1002 6.1002 6.1317 6.1317 6.5237 6.5237 6.5919 6.5919 7.0136 7.0136 7.3163 7.3163 7.3924 7.3924 7.4747 7.4747 7.5772 7.5772 7.8362 7.8362 8.4869 8.4869 8.5923 8.5923 10.1833 10.1833 10.7244 10.7244 11.3407 11.3407 11.8266 11.8266 13.1201 13.1201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1490 0.1529 ( 3026 PWs) bands (ev): -3.9339 -3.9339 -2.3156 -2.3156 -0.4869 -0.4869 0.0389 0.0389 4.2139 4.2139 4.6840 4.6840 5.2144 5.2144 6.1110 6.1110 6.2732 6.2732 6.3891 6.3891 6.6943 6.6943 7.0776 7.0776 7.2403 7.2403 7.3471 7.3471 7.4712 7.4712 7.7271 7.7271 8.0957 8.0957 8.2899 8.2899 8.6398 8.6398 9.6747 9.6747 10.9405 10.9405 11.3226 11.3226 11.6834 11.6834 12.5286 12.5286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1490-0.3058 ( 3026 PWs) bands (ev): -3.2603 -3.2603 -3.2600 -3.2600 -0.1648 -0.1648 -0.1626 -0.1626 4.3977 4.3977 4.4062 4.4062 5.9522 5.9522 5.9714 5.9714 6.3677 6.3677 6.4127 6.4127 6.9491 6.9491 6.9941 6.9941 7.2616 7.2616 7.2620 7.2620 7.6875 7.6875 7.7203 7.7203 8.0529 8.0529 8.0587 8.0587 9.0483 9.0483 9.0562 9.0562 10.7984 10.7984 10.8276 10.8276 11.8937 11.8937 11.9068 11.9068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2979-0.0000 ( 3025 PWs) bands (ev): -3.4838 -3.4838 -2.4612 -2.4612 -0.6144 -0.6144 -0.4254 -0.4254 3.6815 3.6815 3.7534 3.7534 5.9257 5.9257 6.1848 6.1848 6.4450 6.4450 6.6054 6.6054 6.6552 6.6552 7.0220 7.0220 7.1839 7.1839 7.2732 7.2732 7.5474 7.5474 7.5971 7.5971 8.1193 8.1193 9.0245 9.0245 9.3100 9.3100 10.0652 10.0652 10.8032 10.8032 11.2427 11.2427 12.2577 12.2577 13.2111 13.2111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2979 0.1529 ( 3027 PWs) bands (ev): -3.2677 -3.2677 -2.3853 -2.3853 -1.1814 -1.1814 -0.6251 -0.6251 3.9676 3.9676 4.4288 4.4288 5.6699 5.6699 5.9912 5.9912 6.4876 6.4876 6.7521 6.7521 7.0619 7.0619 7.1155 7.1155 7.2483 7.2483 7.3802 7.3802 7.5647 7.5647 7.6794 7.6794 8.1607 8.1607 8.8570 8.8570 9.1523 9.1523 9.6634 9.6634 10.5264 10.5264 11.4684 11.4684 11.8207 11.8207 12.2853 12.2853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2979-0.3058 ( 3018 PWs) bands (ev): -2.7075 -2.7075 -2.7073 -2.7073 -1.2300 -1.2300 -1.2293 -1.2293 4.6694 4.6694 4.6738 4.6738 5.6076 5.6076 5.6131 5.6131 6.8976 6.8976 6.9410 6.9410 7.1391 7.1391 7.1972 7.1972 7.3134 7.3134 7.3143 7.3143 7.6163 7.6163 7.6334 7.6334 8.5093 8.5093 8.5132 8.5132 9.4515 9.4515 9.4675 9.4675 10.5278 10.5278 10.5713 10.5713 11.4051 11.4051 11.4209 11.4209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 3042 PWs) bands (ev): -3.8457 -3.8457 -1.7434 -1.7434 -0.0810 -0.0810 0.6271 0.6271 4.1578 4.1578 4.3779 4.3779 5.4179 5.4179 5.6711 5.6711 5.8086 5.8086 6.2151 6.2151 6.2615 6.2615 6.8475 6.8475 6.8872 6.8872 7.3170 7.3170 7.4361 7.4361 7.5594 7.5594 7.9119 7.9119 8.2282 8.2282 8.4420 8.4420 8.8916 8.8916 10.3281 10.3281 10.3911 10.3911 10.8653 10.8653 12.1188 12.1188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1529 ( 3031 PWs) bands (ev): -3.6229 -3.6229 -2.1878 -2.1878 0.0522 0.0522 0.5642 0.5642 4.3646 4.3646 4.6504 4.6504 5.1091 5.1091 5.6910 5.6910 5.9025 5.9025 5.9484 5.9484 6.1425 6.1425 6.8599 6.8599 7.2291 7.2291 7.3134 7.3134 7.3870 7.3870 7.5978 7.5978 8.1050 8.1050 8.2029 8.2029 8.4905 8.4905 8.7168 8.7168 10.4064 10.4064 10.7342 10.7342 11.1548 11.1548 11.5739 11.5739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.3058 ( 3022 PWs) bands (ev): -3.0021 -3.0021 -3.0017 -3.0017 0.3405 0.3405 0.3464 0.3464 4.4575 4.4575 4.5182 4.5182 5.2614 5.2614 5.3197 5.3197 6.1077 6.1077 6.1091 6.1091 6.6733 6.6733 6.6872 6.6872 7.3259 7.3259 7.3516 7.3516 7.4802 7.4802 7.5318 7.5318 8.0388 8.0388 8.0796 8.0796 8.4812 8.4812 8.4979 8.4979 10.4487 10.4487 10.4773 10.4773 11.6651 11.6651 11.7134 11.7134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1490-0.0000 ( 3037 PWs) bands (ev): -3.6274 -3.6274 -1.7442 -1.7442 -0.0956 -0.0956 0.0454 0.0454 4.3705 4.3705 4.5862 4.5862 4.8753 4.8753 5.2940 5.2940 6.1162 6.1162 6.5469 6.5469 6.5935 6.5935 6.7737 6.7737 6.8183 6.8183 7.3013 7.3013 7.4270 7.4270 7.5749 7.5749 7.7442 7.7442 8.0353 8.0353 8.5308 8.5308 8.7450 8.7450 10.2497 10.2497 10.5952 10.5952 11.5344 11.5344 12.0790 12.0790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1490 0.1529 ( 3030 PWs) bands (ev): -3.4104 -3.4104 -2.0803 -2.0803 -0.2192 -0.2192 0.1344 0.1344 4.1475 4.1475 4.5696 4.5696 5.0606 5.0606 5.5102 5.5102 6.0909 6.0909 6.3567 6.3567 6.5446 6.5446 6.8071 6.8071 7.1774 7.1774 7.3230 7.3230 7.4415 7.4415 7.6241 7.6241 7.9791 7.9791 8.2043 8.2043 8.4866 8.4866 8.8603 8.8603 10.0469 10.0469 10.5047 10.5047 11.0419 11.0419 12.5195 12.5195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1490-0.3058 ( 3030 PWs) bands (ev): -2.8143 -2.8143 -2.8139 -2.8139 -0.0432 -0.0432 -0.0392 -0.0392 4.1083 4.1083 4.1297 4.1297 5.4941 5.4941 5.5147 5.5147 6.3622 6.3622 6.3678 6.3678 6.8073 6.8073 6.8421 6.8421 7.2194 7.2194 7.2384 7.2384 7.6463 7.6463 7.6517 7.6517 8.0403 8.0403 8.0746 8.0746 8.6314 8.6314 8.6659 8.6659 10.0939 10.0939 10.1189 10.1189 11.7969 11.7969 11.8257 11.8257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2979-0.0000 ( 3031 PWs) bands (ev): -3.0054 -3.0054 -2.1645 -2.1645 -0.4111 -0.4111 -0.2298 -0.2298 4.0679 4.0679 4.3127 4.3127 5.3007 5.3007 5.6009 5.6009 6.0391 6.0391 6.3125 6.3125 6.4597 6.4597 6.4921 6.4921 7.1876 7.1876 7.2345 7.2345 7.4219 7.4219 7.5108 7.5108 7.8081 7.8081 8.0193 8.0193 8.5883 8.5883 9.2043 9.2043 9.8770 9.8770 10.2602 10.2602 11.9186 11.9186 13.3284 13.3284 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 0.1982 0.1982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2979 0.1529 ( 3032 PWs) bands (ev): -2.8153 -2.8153 -2.1224 -2.1224 -0.7489 -0.7489 -0.3981 -0.3981 3.9722 3.9722 4.4499 4.4499 5.0198 5.0198 5.5415 5.5415 6.1022 6.1022 6.4201 6.4201 6.7988 6.7988 7.0813 7.0813 7.1917 7.1917 7.2751 7.2751 7.5073 7.5073 7.6674 7.6674 7.8986 7.8986 8.0221 8.0221 8.3711 8.3711 8.6955 8.6955 10.2580 10.2580 10.9328 10.9328 11.9006 11.9006 12.8041 12.8041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2979-0.3058 ( 3040 PWs) bands (ev): -2.3585 -2.3585 -2.3581 -2.3581 -0.8130 -0.8130 -0.8117 -0.8117 4.2703 4.2703 4.2805 4.2805 4.9243 4.9243 4.9335 4.9335 6.6505 6.6505 6.6530 6.6530 7.0055 7.0055 7.0316 7.0316 7.2615 7.2615 7.2803 7.2803 7.8545 7.8545 7.8604 7.8604 8.1037 8.1037 8.1100 8.1100 8.4567 8.4567 8.4574 8.4574 10.9398 10.9398 10.9435 10.9435 11.5416 11.5416 11.5422 11.5422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3032 PWs) bands (ev): -3.0233 -3.0233 -2.1937 -2.1937 0.3505 0.3505 0.6212 0.6212 3.9661 3.9661 4.7362 4.7362 5.3197 5.3197 5.3247 5.3247 5.6637 5.6637 5.9741 5.9741 6.0109 6.0109 6.5397 6.5397 6.9719 6.9719 7.2159 7.2159 7.6061 7.6061 7.6304 7.6304 7.9444 7.9444 7.9699 7.9699 8.1189 8.1189 8.6430 8.6430 10.0364 10.0364 10.7000 10.7000 10.9260 10.9260 11.2630 11.2630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1529 ( 3031 PWs) bands (ev): -2.8573 -2.8573 -2.2235 -2.2235 0.1138 0.1138 0.4088 0.4088 3.9518 3.9518 4.2255 4.2255 5.2776 5.2776 5.8563 5.8563 6.0641 6.0641 6.2968 6.2968 6.4104 6.4104 6.7787 6.7787 7.0364 7.0364 7.1512 7.1512 7.4801 7.4801 7.7039 7.7039 7.8682 7.8682 7.9436 7.9436 8.1407 8.1407 8.1613 8.1613 9.6160 9.6160 9.9743 9.9743 11.2716 11.2716 11.4038 11.4038 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.3058 ( 3042 PWs) bands (ev): -2.4755 -2.4755 -2.4752 -2.4752 0.0519 0.0519 0.0577 0.0577 3.9302 3.9302 3.9668 3.9668 5.7683 5.7683 5.8020 5.8020 6.1389 6.1389 6.1472 6.1472 7.0727 7.0727 7.0843 7.0843 7.2176 7.2176 7.2531 7.2531 7.4075 7.4075 7.4632 7.4632 7.8179 7.8179 7.8423 7.8423 8.3401 8.3401 8.3755 8.3755 9.2543 9.2543 9.2899 9.2899 11.2506 11.2506 11.2965 11.2965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1490-0.0000 ( 3043 PWs) bands (ev): -2.8457 -2.8457 -2.0983 -2.0983 0.2132 0.2132 0.2753 0.2753 4.2295 4.2295 4.5144 4.5144 4.8531 4.8531 5.3195 5.3195 5.6806 5.6806 6.0784 6.0784 6.2394 6.2394 6.4372 6.4372 7.1820 7.1820 7.3473 7.3473 7.6075 7.6075 7.6339 7.6339 7.7441 7.7441 7.8569 7.8569 8.0201 8.0201 8.3291 8.3291 10.0233 10.0233 10.2237 10.2237 10.9786 10.9786 11.1171 11.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1490 0.1529 ( 3037 PWs) bands (ev): -2.6870 -2.6870 -2.1154 -2.1154 0.0247 0.0247 0.1586 0.1586 3.6425 3.6425 4.0616 4.0616 5.3711 5.3711 5.5587 5.5587 5.8771 5.8771 6.1837 6.1837 6.7163 6.7163 6.8214 6.8214 7.0643 7.0643 7.2611 7.2611 7.4650 7.4650 7.6633 7.6633 7.7304 7.7304 7.9224 7.9224 8.0450 8.0450 8.2468 8.2468 9.7213 9.7213 10.6093 10.6093 11.0531 11.0531 11.9393 11.9393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1490-0.3058 ( 3030 PWs) bands (ev): -2.3312 -2.3312 -2.3309 -2.3309 -0.0607 -0.0607 -0.0562 -0.0562 3.5761 3.5761 3.5951 3.5951 5.4377 5.4377 5.4424 5.4424 6.3709 6.3709 6.3822 6.3822 6.7630 6.7630 6.8065 6.8065 7.2401 7.2401 7.2744 7.2744 7.6591 7.6591 7.6666 7.6666 7.8284 7.8284 7.8340 7.8340 8.3757 8.3757 8.3911 8.3911 9.8380 9.8380 9.8380 9.8380 11.9227 11.9227 11.9804 11.9804 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 0.8123 0.8123 0.8119 0.8119 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2979-0.0000 ( 3041 PWs) bands (ev): -2.3887 -2.3887 -2.0202 -2.0202 -0.2490 -0.2490 -0.1439 -0.1439 4.4341 4.4341 4.7766 4.7766 4.9196 4.9196 5.2407 5.2407 5.3143 5.3143 5.9489 5.9489 6.3092 6.3092 6.4961 6.4961 6.7314 6.7314 7.2383 7.2383 7.3945 7.3945 7.4392 7.4392 7.6846 7.6846 7.7458 7.7458 7.8745 7.8745 8.1372 8.1372 9.6896 9.6896 9.8578 9.8578 12.2450 12.2450 12.9866 12.9866 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 0.5022 0.5022 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2979 0.1529 ( 3038 PWs) bands (ev): -2.2609 -2.2609 -1.9752 -1.9752 -0.3091 -0.3091 -0.2478 -0.2478 3.7078 3.7078 4.1736 4.1736 4.4655 4.4655 4.8954 4.8954 6.1205 6.1205 6.4859 6.4859 6.6385 6.6385 6.8245 6.8245 6.9520 6.9520 7.2536 7.2536 7.4988 7.4988 7.5836 7.5836 7.7427 7.7427 7.7944 7.7944 8.1064 8.1064 8.2419 8.2419 10.1542 10.1542 10.6006 10.6006 12.1090 12.1090 12.6924 12.6924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2979-0.3058 ( 3040 PWs) bands (ev): -2.0220 -2.0220 -2.0218 -2.0218 -0.3770 -0.3770 -0.3754 -0.3754 3.5830 3.5830 3.5895 3.5895 4.3756 4.3756 4.3770 4.3770 6.4476 6.4476 6.4514 6.4514 6.8604 6.8604 6.8784 6.8784 7.3072 7.3072 7.3355 7.3355 7.6871 7.6871 7.6924 7.6924 7.8106 7.8106 7.8141 7.8141 8.7540 8.7540 8.7725 8.7725 11.1708 11.1708 11.2091 11.2091 11.9127 11.9127 11.9685 11.9685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1490-0.1529 ( 3027 PWs) bands (ev): -4.1198 -4.1198 -2.4309 -2.4309 -0.5998 -0.5998 -0.0169 -0.0169 4.0727 4.0727 4.6450 4.6450 5.3294 5.3294 6.3091 6.3091 6.3381 6.3381 6.4196 6.4196 6.9741 6.9741 7.1851 7.1851 7.2887 7.2887 7.4652 7.4652 7.5196 7.5196 7.9206 7.9206 8.0980 8.0980 8.4472 8.4472 8.5235 8.5235 10.4153 10.4153 10.9172 10.9172 11.9870 11.9870 12.4670 12.4670 12.6156 12.6156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2979-0.1529 ( 3005 PWs) bands (ev): -3.4342 -3.4342 -2.4981 -2.4981 -1.3468 -1.3468 -0.7274 -0.7274 3.8685 3.8685 4.3877 4.3877 6.1232 6.1232 6.2233 6.2233 6.2616 6.2616 6.8073 6.8073 7.0015 7.0015 7.2275 7.2275 7.3182 7.3182 7.4262 7.4262 7.5639 7.5639 7.7333 7.7333 8.6374 8.6374 9.4309 9.4309 9.5673 9.5673 10.6098 10.6098 11.1023 11.1023 11.5622 11.5622 11.8160 11.8160 12.2420 12.2420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1490-0.1529 ( 3026 PWs) bands (ev): -3.9339 -3.9339 -2.3156 -2.3156 -0.4869 -0.4869 0.0389 0.0389 4.2139 4.2139 4.6840 4.6840 5.2144 5.2144 6.1110 6.1110 6.2732 6.2732 6.3891 6.3891 6.6943 6.6943 7.0776 7.0776 7.2403 7.2403 7.3471 7.3471 7.4712 7.4712 7.7271 7.7271 8.0957 8.0957 8.2899 8.2899 8.6398 8.6398 9.6747 9.6747 10.9405 10.9405 11.3226 11.3226 11.6834 11.6834 12.5286 12.5286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2979-0.1529 ( 3027 PWs) bands (ev): -3.2677 -3.2677 -2.3853 -2.3853 -1.1814 -1.1814 -0.6251 -0.6251 3.9676 3.9676 4.4288 4.4288 5.6699 5.6699 5.9912 5.9912 6.4876 6.4876 6.7521 6.7521 7.0619 7.0619 7.1155 7.1155 7.2483 7.2483 7.3802 7.3802 7.5647 7.5647 7.6794 7.6794 8.1607 8.1607 8.8570 8.8570 9.1523 9.1523 9.6634 9.6634 10.5264 10.5264 11.4684 11.4684 11.8207 11.8207 12.2853 12.2853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1490-0.1529 ( 3030 PWs) bands (ev): -3.4104 -3.4104 -2.0803 -2.0803 -0.2192 -0.2192 0.1344 0.1344 4.1475 4.1475 4.5696 4.5696 5.0606 5.0606 5.5102 5.5102 6.0909 6.0909 6.3567 6.3567 6.5446 6.5446 6.8071 6.8071 7.1774 7.1774 7.3230 7.3230 7.4415 7.4415 7.6241 7.6241 7.9791 7.9791 8.2043 8.2043 8.4866 8.4866 8.8603 8.8603 10.0469 10.0469 10.5047 10.5047 11.0419 11.0419 12.5195 12.5195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2979-0.1529 ( 3032 PWs) bands (ev): -2.8153 -2.8153 -2.1224 -2.1224 -0.7489 -0.7489 -0.3981 -0.3981 3.9722 3.9722 4.4499 4.4499 5.0198 5.0198 5.5415 5.5415 6.1022 6.1022 6.4201 6.4201 6.7988 6.7988 7.0813 7.0813 7.1917 7.1917 7.2750 7.2750 7.5073 7.5073 7.6674 7.6674 7.8986 7.8986 8.0221 8.0221 8.3711 8.3711 8.6955 8.6955 10.2580 10.2580 10.9328 10.9328 11.9006 11.9006 12.8041 12.8041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1490-0.1529 ( 3037 PWs) bands (ev): -2.6870 -2.6870 -2.1154 -2.1154 0.0247 0.0247 0.1586 0.1586 3.6425 3.6425 4.0616 4.0616 5.3711 5.3711 5.5587 5.5587 5.8771 5.8771 6.1837 6.1837 6.7163 6.7163 6.8214 6.8214 7.0643 7.0643 7.2611 7.2611 7.4650 7.4650 7.6633 7.6633 7.7304 7.7304 7.9224 7.9224 8.0450 8.0450 8.2468 8.2468 9.7213 9.7213 10.6093 10.6093 11.0531 11.0531 11.9393 11.9393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2979-0.1529 ( 3038 PWs) bands (ev): -2.2609 -2.2609 -1.9752 -1.9752 -0.3091 -0.3091 -0.2478 -0.2478 3.7078 3.7078 4.1736 4.1736 4.4655 4.4655 4.8954 4.8954 6.1204 6.1204 6.4859 6.4859 6.6385 6.6385 6.8245 6.8245 6.9520 6.9520 7.2536 7.2536 7.4988 7.4988 7.5836 7.5836 7.7426 7.7426 7.7944 7.7944 8.1064 8.1064 8.2419 8.2419 10.1542 10.1542 10.6006 10.6006 12.1090 12.1090 12.6924 12.6924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8579 ev ! total energy = -283.06105735 Ry Harris-Foulkes estimate = -283.06105735 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -57.19801646 Ry hartree contribution = 67.71299633 Ry xc contribution = -129.63423431 Ry ewald contribution = -163.94166082 Ry smearing contrib. (-TS) = -0.00014209 Ry convergence has been achieved in 15 iterations Writing output data file NiAs2.save init_run : 2.35s CPU 2.63s WALL ( 1 calls) electrons : 69.89s CPU 70.83s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 2.12s WALL ( 1 calls) potinit : 0.04s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 58.60s CPU 59.27s WALL ( 15 calls) sum_band : 10.11s CPU 10.25s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.08s WALL ( 16 calls) newd : 1.06s CPU 1.07s WALL ( 16 calls) mix_rho : 0.06s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.12s WALL ( 1364 calls) cegterg : 56.64s CPU 57.23s WALL ( 660 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.78s WALL ( 660 calls) addusdens : 0.35s CPU 0.35s WALL ( 15 calls) Called by *egterg: h_psi : 42.32s CPU 43.53s WALL ( 2149 calls) s_psi : 2.79s CPU 2.83s WALL ( 2149 calls) g_psi : 0.03s CPU 0.06s WALL ( 1445 calls) cdiaghg : 8.38s CPU 7.93s WALL ( 2105 calls) cegterg:over : 1.92s CPU 1.62s WALL ( 1445 calls) cegterg:upda : 0.19s CPU 0.61s WALL ( 1445 calls) cegterg:last : 0.12s CPU 0.36s WALL ( 660 calls) Called by h_psi: h_psi:vloc : 38.95s CPU 39.68s WALL ( 2149 calls) h_psi:vnl : 3.36s CPU 3.79s WALL ( 2149 calls) add_vuspsi : 1.41s CPU 1.91s WALL ( 2149 calls) General routines calbec : 2.67s CPU 2.49s WALL ( 2809 calls) fft : 0.20s CPU 0.24s WALL ( 480 calls) ffts : 0.02s CPU 0.02s WALL ( 124 calls) fftw : 46.56s CPU 46.35s WALL ( 369488 calls) interpolate : 0.08s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 41.38s CPU 33.73s WALL ( 370092 calls) PWSCF : 1m15.89s CPU 1m19.22s WALL This run was terminated on: 16:44:30 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=