Program PWSCF v.5.1.1 starts on 15Dec2015 at 16:24:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Co.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 43 33 9 1511 1023 149 Max 44 34 10 1518 1038 154 Sum 2093 1617 457 72743 49509 7249 bravais-lattice index = 14 lattice parameter (alat) = 10.5485 a.u. unit-cell volume = 1173.7241 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 10.548450 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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 S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Co 9.00 58.93320 Co( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0320000 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 19) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 21) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 22) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0320000 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 24) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0640000 k( 25) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0640000 k( 26) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0640000 k( 27) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0320000 k( 16) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0320000 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 19) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 21) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 22) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0320000 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0320000 k( 24) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0640000 k( 25) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0640000 k( 26) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0640000 k( 27) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0640000 Dense grid: 72743 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 49509 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 274, 96) NL pseudopotentials 0.69 Mb ( 137, 328) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1513) G-vector shells 0.00 Mb ( 401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 274, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.96 Mb ( 328, 2, 96) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 79.99783, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 59.7 secs per-process dynamical memory: 58.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 88.8 secs total energy = -463.79853609 Ry Harris-Foulkes estimate = -469.34870486 Ry estimated scf accuracy < 11.40448046 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 133.1 secs total energy = -460.32596804 Ry Harris-Foulkes estimate = -477.68421657 Ry estimated scf accuracy < 141.14821139 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 174.8 secs total energy = -468.37624139 Ry Harris-Foulkes estimate = -468.42309556 Ry estimated scf accuracy < 0.35528504 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-04, avg # of iterations = 3.6 total cpu time spent up to now is 196.0 secs total energy = -468.37475852 Ry Harris-Foulkes estimate = -468.40608144 Ry estimated scf accuracy < 0.17960014 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 3.1 total cpu time spent up to now is 218.5 secs total energy = -468.37363244 Ry Harris-Foulkes estimate = -468.40015027 Ry estimated scf accuracy < 0.38900570 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 2.8 total cpu time spent up to now is 239.2 secs total energy = -468.38469135 Ry Harris-Foulkes estimate = -468.38954642 Ry estimated scf accuracy < 0.04790856 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 1.4 total cpu time spent up to now is 255.4 secs total energy = -468.38511395 Ry Harris-Foulkes estimate = -468.38648000 Ry estimated scf accuracy < 0.00778920 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-06, avg # of iterations = 3.5 total cpu time spent up to now is 279.2 secs total energy = -468.38490047 Ry Harris-Foulkes estimate = -468.38717234 Ry estimated scf accuracy < 0.03916737 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-06, avg # of iterations = 2.0 total cpu time spent up to now is 299.0 secs total energy = -468.38585438 Ry Harris-Foulkes estimate = -468.38608225 Ry estimated scf accuracy < 0.00340210 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-06, avg # of iterations = 1.1 total cpu time spent up to now is 317.0 secs total energy = -468.38583702 Ry Harris-Foulkes estimate = -468.38596167 Ry estimated scf accuracy < 0.00194136 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 334.8 secs total energy = -468.38586151 Ry Harris-Foulkes estimate = -468.38589604 Ry estimated scf accuracy < 0.00025813 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 1.3 total cpu time spent up to now is 350.7 secs total energy = -468.38588145 Ry Harris-Foulkes estimate = -468.38588190 Ry estimated scf accuracy < 0.00000701 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.77E-09, avg # of iterations = 4.7 total cpu time spent up to now is 387.1 secs total energy = -468.38588507 Ry Harris-Foulkes estimate = -468.38588578 Ry estimated scf accuracy < 0.00000615 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.69E-09, avg # of iterations = 1.0 total cpu time spent up to now is 402.5 secs total energy = -468.38588556 Ry Harris-Foulkes estimate = -468.38588554 Ry estimated scf accuracy < 0.00000060 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 424.7 secs total energy = -468.38588564 Ry Harris-Foulkes estimate = -468.38588566 Ry estimated scf accuracy < 0.00000065 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 440.1 secs total energy = -468.38588569 Ry Harris-Foulkes estimate = -468.38588567 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.39E-11, avg # of iterations = 2.9 total cpu time spent up to now is 461.8 secs total energy = -468.38588570 Ry Harris-Foulkes estimate = -468.38588570 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.92E-11, avg # of iterations = 2.0 total cpu time spent up to now is 480.1 secs total energy = -468.38588571 Ry Harris-Foulkes estimate = -468.38588571 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 1.0 total cpu time spent up to now is 495.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6187 PWs) bands (ev): -8.9826 -8.9826 -6.3823 -6.3823 -6.0213 -6.0213 -5.3033 -5.3033 -3.4507 -3.4507 -3.1930 -3.1930 0.9197 0.9197 1.4551 1.4551 2.2196 2.2196 2.3353 2.3353 3.3720 3.3720 3.5234 3.5234 3.9236 3.9236 4.1327 4.1327 5.0262 5.0262 5.2148 5.2148 6.3519 6.3519 7.1874 7.1874 8.1176 8.1176 8.2839 8.2839 8.8754 8.8754 8.9371 8.9371 9.3080 9.3080 9.6031 9.6031 9.7119 9.7119 9.8018 9.8018 10.0456 10.0456 10.1621 10.1621 10.2664 10.2664 10.2861 10.2861 10.7903 10.7903 10.8312 10.8312 11.0437 11.0437 11.0543 11.0543 11.0771 11.0771 11.1129 11.1129 11.1505 11.1505 11.2112 11.2112 11.5800 11.5800 11.6710 11.6710 12.0385 12.0385 12.1585 12.1585 12.6150 12.6150 13.0589 13.0589 13.0849 13.0849 13.6122 13.6122 13.6399 13.6399 13.6981 13.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5926 0.5926 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 6179 PWs) bands (ev): -8.8212 -8.8212 -6.6319 -6.6319 -6.2948 -6.2948 -5.4298 -5.4298 -2.9860 -2.9860 -2.6184 -2.6184 -0.2985 -0.2985 1.7284 1.7284 2.0915 2.0915 2.6245 2.6245 3.6256 3.6256 3.6521 3.6521 4.0192 4.0192 4.1832 4.1832 5.1653 5.1653 5.8873 5.8873 6.0156 6.0156 7.0476 7.0476 7.7671 7.7671 7.9631 7.9631 8.7713 8.7713 9.0633 9.0633 9.2523 9.2523 9.6628 9.6628 9.7592 9.7592 10.0285 10.0285 10.0774 10.0774 10.1318 10.1318 10.3007 10.3007 10.3656 10.3656 10.7111 10.7111 10.8203 10.8203 10.9315 10.9315 11.0133 11.0133 11.0354 11.0354 11.1428 11.1428 11.2225 11.2225 11.3553 11.3553 11.5561 11.5561 11.6283 11.6283 11.7802 11.7802 11.9711 11.9711 12.1167 12.1167 12.1879 12.1879 13.0426 13.0426 13.1851 13.1851 13.5405 13.5405 13.7000 13.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8935 0.8935 0.0400 0.0400 0.0000 0.0000 0.0000 0.0000 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 0.4000 ( 6194 PWs) bands (ev): -8.3440 -8.3440 -7.5800 -7.5800 -6.0542 -6.0542 -5.7279 -5.7279 -2.4048 -2.4048 -1.4982 -1.4982 -1.0596 -1.0596 0.5227 0.5227 2.0391 2.0391 2.4001 2.4001 4.1008 4.1008 4.2246 4.2246 4.6521 4.6521 5.0740 5.0740 5.1094 5.1094 5.3748 5.3748 6.8109 6.8109 6.9347 6.9347 7.0680 7.0680 7.5009 7.5009 8.7984 8.7984 9.0763 9.0763 9.3083 9.3083 9.6477 9.6477 9.9205 9.9205 9.9286 9.9286 10.0931 10.0931 10.1119 10.1119 10.3451 10.3451 10.3889 10.3889 10.4425 10.4425 10.5707 10.5707 10.8443 10.8443 10.9317 10.9317 10.9675 10.9675 10.9834 10.9834 11.0470 11.0470 11.2244 11.2244 11.2919 11.2919 11.4497 11.4497 11.5796 11.5796 11.6526 11.6526 11.6992 11.6992 11.7516 11.7516 12.8561 12.8561 13.0287 13.0287 13.6686 13.6686 13.9540 13.9540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5987 0.5987 0.0069 0.0069 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 6182 PWs) bands (ev): -8.8089 -8.8088 -6.6238 -6.6237 -6.2894 -6.2893 -5.4414 -5.4411 -3.0082 -3.0081 -2.6195 -2.6192 -0.3097 -0.3095 1.7008 1.7134 2.0206 2.0297 2.5717 2.5720 3.5677 3.5684 3.6457 3.6499 3.8967 3.9026 4.0159 4.0174 5.6099 5.6193 5.8689 5.8778 6.0623 6.0681 7.1138 7.1167 7.8780 7.8808 7.9311 7.9335 8.8868 8.8909 9.0988 9.1073 9.4384 9.4444 9.5210 9.5279 9.7401 9.7419 9.9211 9.9245 10.0734 10.0971 10.1674 10.1805 10.2815 10.2900 10.5342 10.5497 10.6853 10.7099 10.7455 10.7563 10.9028 10.9034 11.0015 11.0101 11.0668 11.0787 11.1521 11.1691 11.3458 11.3505 11.4448 11.4457 11.5576 11.5612 11.6274 11.6278 11.6793 11.6876 11.9988 12.0114 12.1402 12.1527 12.1863 12.1902 13.1031 13.1174 13.3101 13.3109 13.7446 13.7456 13.7770 13.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8827 0.8526 0.0426 0.0415 0.0010 0.0005 0.0000 0.0000 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 0.2000 0.4000 ( 6202 PWs) bands (ev): -8.3325 -8.3325 -7.5698 -7.5698 -6.0526 -6.0526 -5.7327 -5.7325 -2.4233 -2.4230 -1.5128 -1.5124 -1.0687 -1.0687 0.5049 0.5064 1.9129 1.9140 2.2735 2.2740 4.1825 4.1862 4.2031 4.2168 4.6331 4.6415 4.9169 4.9379 5.2717 5.2965 5.3828 5.3842 6.9422 6.9442 7.0114 7.0135 7.3765 7.3785 7.5297 7.5304 8.8671 8.8741 9.0508 9.0598 9.3816 9.4004 9.6560 9.6587 9.7775 9.7848 9.7970 9.7993 10.0623 10.0626 10.0784 10.0817 10.3056 10.3148 10.3830 10.3908 10.5104 10.5346 10.6068 10.6298 10.7491 10.7504 10.9264 10.9303 10.9598 10.9625 11.0762 11.0786 11.1299 11.1381 11.1902 11.1935 11.2810 11.2968 11.3946 11.4209 11.5119 11.5258 11.6032 11.6275 11.7615 11.7805 12.0062 12.0074 13.1727 13.1811 13.1956 13.2113 13.7450 13.7630 13.8576 13.8620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9873 0.2089 0.0424 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 0.4000 0.4000 ( 6182 PWs) bands (ev): -8.3136 -8.3135 -7.5531 -7.5531 -6.0502 -6.0502 -5.7407 -5.7406 -2.4531 -2.4529 -1.5366 -1.5363 -1.0835 -1.0835 0.4804 0.4814 1.7435 1.7442 2.1011 2.1014 4.1586 4.1641 4.2907 4.2917 4.5869 4.5919 4.8370 4.8461 5.3356 5.3443 5.3841 5.3847 7.0778 7.0798 7.4386 7.4389 7.6633 7.6636 7.8924 7.8935 9.0586 9.0605 9.0858 9.0988 9.3209 9.3406 9.4449 9.4534 9.6832 9.6862 9.7081 9.7097 9.8841 9.8858 9.9520 9.9572 10.2192 10.2252 10.4696 10.4742 10.5166 10.5216 10.6492 10.6522 10.8418 10.8437 10.9096 10.9139 11.0648 11.0735 11.0834 11.0855 11.2318 11.2437 11.3022 11.3108 11.3616 11.3637 11.4600 11.4664 11.5781 11.5866 11.6499 11.6603 11.8708 11.8972 11.9068 11.9088 12.9612 12.9703 13.2017 13.2189 13.9961 14.0086 14.3106 14.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.6254 0.4710 0.0085 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 6190 PWs) bands (ev): -8.6617 -8.6611 -6.7681 -6.7670 -6.5127 -6.5086 -5.4706 -5.4593 -2.7582 -2.7557 -2.5553 -2.5541 -0.2316 -0.2168 1.5004 1.5059 2.2008 2.2321 2.4834 2.5104 2.9202 2.9369 3.6839 3.6898 4.4243 4.4431 4.6418 4.6502 5.5947 5.6126 5.9602 5.9743 6.0573 6.0773 6.8354 6.8540 7.6382 7.6568 7.7619 7.7792 8.6545 8.6654 9.2362 9.2482 9.4393 9.4521 9.4926 9.5090 9.8211 9.8309 9.9215 9.9328 10.0111 10.0216 10.1650 10.1818 10.2876 10.3048 10.5220 10.5351 10.6587 10.6795 10.7618 10.7791 10.9280 10.9342 10.9492 10.9616 11.0260 11.0361 11.0998 11.1156 11.2508 11.2788 11.3020 11.3276 11.5250 11.5356 11.5586 11.5648 11.6681 11.6876 11.8230 11.8467 11.9814 12.0058 12.5842 12.6043 12.6871 12.6940 12.9453 12.9570 13.7690 13.7761 13.9728 13.9842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9880 0.9743 0.8752 0.8155 0.0022 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 6181 PWs) bands (ev): -8.1908 -8.1897 -7.4390 -7.4369 -6.4387 -6.4374 -5.9610 -5.9555 -2.1067 -2.1048 -1.2445 -1.2386 -1.0879 -1.0878 0.3700 0.3718 2.2604 2.2645 2.5117 2.5134 3.5775 3.5836 4.2418 4.2526 4.4000 4.4064 5.1204 5.1366 5.3670 5.3761 5.5439 5.5560 6.7177 6.7448 6.8235 6.8493 7.2101 7.2171 7.3264 7.3318 8.7457 8.7514 9.0439 9.0588 9.3955 9.4251 9.7405 9.7468 9.8756 9.8801 9.9323 9.9391 10.0706 10.0754 10.1945 10.2023 10.2938 10.3096 10.4363 10.4624 10.4811 10.5095 10.5710 10.5956 10.8247 10.8449 10.9126 10.9179 10.9771 10.9959 11.0456 11.0587 11.1567 11.1812 11.2304 11.2382 11.2954 11.3210 11.3834 11.4108 11.4744 11.4955 11.6242 11.6457 11.8144 11.8330 11.9808 12.0001 12.4247 12.4439 13.2187 13.2326 13.2925 13.3032 14.0849 14.0978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9986 0.0533 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 6181 PWs) bands (ev): -8.1725 -8.1714 -7.4233 -7.4211 -6.4323 -6.4310 -5.9634 -5.9580 -2.1457 -2.1438 -1.2874 -1.2814 -1.1097 -1.1095 0.3321 0.3341 2.1073 2.1143 2.3691 2.3705 3.4863 3.4913 4.1631 4.1768 4.4272 4.4303 5.0793 5.0874 5.3744 5.3809 5.7752 5.7896 6.9211 6.9305 7.1393 7.1536 7.4313 7.4361 7.5590 7.5684 8.9411 8.9437 9.1775 9.2023 9.3750 9.4186 9.5581 9.5717 9.7402 9.7437 9.8590 9.8652 10.0032 10.0115 10.1993 10.2065 10.2621 10.2758 10.4207 10.4446 10.5941 10.6170 10.6859 10.7088 10.8446 10.8561 10.9708 10.9740 11.0414 11.0517 11.0971 11.1152 11.1743 11.2024 11.2988 11.3085 11.3583 11.3698 11.4377 11.4528 11.5746 11.5880 11.7353 11.7436 11.8700 11.8900 11.9350 11.9689 12.8302 12.8511 13.0590 13.0791 13.4308 13.4402 13.6848 13.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.6836 0.4455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 6142 PWs) bands (ev): -7.7619 -7.7599 -7.1338 -7.1316 -7.0501 -7.0459 -6.5038 -6.4982 -1.6093 -1.6079 -1.2504 -1.2498 -0.7141 -0.7070 -0.1003 -0.0957 2.7334 2.7478 2.9873 2.9937 3.1421 3.1491 4.0246 4.0264 4.2023 4.2087 5.0935 5.1048 5.1977 5.2045 5.6914 5.6924 6.5072 6.5206 6.6613 6.6706 6.9415 6.9617 7.1735 7.1824 9.4066 9.4095 9.6169 9.6227 9.6996 9.7110 9.7631 9.7783 9.9230 9.9290 10.0262 10.0286 10.1015 10.1122 10.1848 10.1937 10.4373 10.4449 10.5681 10.5842 10.6421 10.6491 10.7632 10.7959 10.8529 10.8678 10.9590 10.9649 10.9946 11.0037 11.0534 11.0737 11.1502 11.1779 11.2724 11.2953 11.3727 11.3810 11.4095 11.4231 11.6015 11.6093 11.8738 11.8902 11.9620 11.9829 12.1452 12.1766 12.5116 12.5364 12.8279 12.8432 12.9644 12.9902 13.2655 13.2720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2296 0.1446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 6179 PWs) bands (ev): -8.8334 -8.8330 -6.8921 -6.8903 -5.9302 -5.9238 -5.2203 -5.2050 -3.3470 -3.3437 -3.0155 -3.0109 0.8191 0.8587 1.1384 1.1440 2.0662 2.0694 2.6115 2.6235 2.9885 3.0143 3.8122 3.8471 4.4731 4.4835 4.5152 4.5379 5.0595 5.0820 5.2640 5.2825 6.3305 6.3528 7.0030 7.0235 7.6102 7.6133 8.0079 8.0673 8.6502 8.6738 9.0949 9.0966 9.5081 9.5241 9.6293 9.6438 9.7765 9.7828 9.9058 9.9121 9.9592 9.9631 10.1890 10.1979 10.2911 10.2930 10.3278 10.3338 10.7159 10.7205 10.8317 10.8330 10.9273 10.9461 10.9892 10.9928 11.0419 11.0779 11.1020 11.1074 11.1274 11.1382 11.3490 11.3557 11.5772 11.6025 11.6087 11.6113 11.7278 11.7464 12.0988 12.1334 12.3183 12.3194 12.6833 12.6850 13.0257 13.0359 13.1181 13.1188 13.3990 13.4124 13.8251 13.8483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6408 0.2170 0.1501 0.1272 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 6179 PWs) bands (ev): -8.9701 -8.9700 -6.3756 -6.3756 -6.0151 -6.0149 -5.3181 -5.3177 -3.4479 -3.4476 -3.2169 -3.2168 0.9146 0.9150 1.4336 1.4340 2.2205 2.2430 2.3266 2.3343 3.2634 3.2646 3.3644 3.3808 3.7678 3.7682 4.0807 4.0847 4.9472 4.9502 5.7386 5.7454 6.4130 6.4140 7.2374 7.2423 8.0152 8.0207 8.1808 8.1822 9.0751 9.0758 9.1691 9.1712 9.3161 9.3370 9.4281 9.4362 9.6107 9.6137 9.9499 9.9501 10.0379 10.0679 10.2391 10.2531 10.2995 10.3166 10.5397 10.5515 10.6731 10.7046 10.8504 10.8550 11.0299 11.0356 11.0454 11.0629 11.0926 11.0988 11.1041 11.1345 11.3533 11.3627 11.3909 11.4109 11.6612 11.6612 11.7307 11.7445 11.7454 11.7742 12.0465 12.0523 12.5319 12.5465 12.9208 12.9250 13.0551 13.0575 13.4649 13.4946 13.8620 13.8676 13.9120 13.9181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 6194 PWs) bands (ev): -8.3959 -8.3953 -7.7096 -7.7095 -5.6797 -5.6675 -5.3734 -5.3570 -3.0846 -3.0793 -2.8750 -2.8698 0.9554 0.9945 1.2414 1.2442 1.5595 1.5694 1.7890 1.8098 3.9061 3.9075 4.2564 4.2830 4.5887 4.6091 4.6402 4.6687 5.5891 5.5969 5.8744 5.9079 6.1202 6.1558 6.6308 6.6424 7.1407 7.1662 7.5470 7.5481 8.6366 8.6370 9.1113 9.1187 9.3962 9.4057 9.4915 9.4920 9.8569 9.8780 9.9653 9.9675 10.1894 10.2041 10.2605 10.2869 10.3131 10.3156 10.4603 10.4749 10.5429 10.5476 10.6032 10.6383 10.6497 10.6637 10.9973 11.0149 11.0189 11.0432 11.0545 11.0824 11.1238 11.1677 11.2210 11.2379 11.2580 11.2934 11.4234 11.4276 11.6584 11.6784 11.9457 11.9578 11.9823 11.9876 12.4394 12.4576 12.8038 12.8098 13.2619 13.2731 13.4410 13.4435 13.5132 13.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0010 0.0000 0.0000 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 0.4000-0.0000 ( 6194 PWs) bands (ev): -8.9495 -8.9494 -6.3648 -6.3647 -6.0048 -6.0046 -5.3425 -5.3423 -3.4429 -3.4428 -3.2545 -3.2545 0.9066 0.9069 1.3978 1.3981 2.2835 2.3098 2.3286 2.3419 2.9173 2.9286 3.3422 3.3448 3.5440 3.5446 4.0020 4.0039 4.8479 4.8498 6.5160 6.5168 6.6401 6.6521 7.3667 7.3721 7.8282 7.8366 8.0211 8.0230 9.0125 9.0192 9.0401 9.0465 9.4487 9.4610 9.7130 9.7179 9.7336 9.7393 9.8021 9.8122 9.9970 10.0084 10.3516 10.3746 10.4440 10.4661 10.6703 10.6713 10.9374 10.9874 11.0074 11.0133 11.0700 11.0782 11.0973 11.0980 11.1221 11.1793 11.2051 11.2226 11.2933 11.2997 11.4319 11.4519 11.6584 11.6620 11.8969 11.8992 11.9902 12.0008 12.0466 12.0481 12.4351 12.4569 12.6757 12.7084 13.0909 13.1010 13.2314 13.2327 14.0856 14.0878 14.2352 14.2599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0046 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.2000 ( 6182 PWs) bands (ev): -8.6737 -8.6731 -6.7749 -6.7738 -6.5199 -6.5158 -5.4615 -5.4501 -2.7384 -2.7359 -2.5527 -2.5515 -0.2017 -0.1868 1.5217 1.5262 2.2193 2.2529 2.6131 2.6437 2.9810 2.9933 3.7827 3.7913 4.4804 4.4982 4.6959 4.7027 5.2018 5.2157 5.9246 5.9394 6.0314 6.0362 6.7599 6.7779 7.5925 7.5927 7.7099 7.7211 8.5722 8.5831 9.0718 9.0818 9.3990 9.4179 9.5962 9.6016 9.8274 9.8325 10.0008 10.0020 10.0466 10.0521 10.2211 10.2238 10.2781 10.2815 10.4020 10.4068 10.6810 10.6816 10.7510 10.7521 10.8578 10.8622 10.9804 10.9853 10.9995 11.0128 11.1984 11.2014 11.2500 11.2505 11.2685 11.2889 11.5024 11.5068 11.5200 11.5415 11.5584 11.5670 11.7043 11.7064 12.0557 12.0831 12.4004 12.4083 12.6033 12.6051 12.9030 12.9226 13.6720 13.6829 14.2116 14.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9968 0.9917 0.9609 0.8764 0.7910 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000-0.0000 ( 6182 PWs) bands (ev): -8.8212 -8.8207 -6.8844 -6.8826 -5.9253 -5.9189 -5.2346 -5.2194 -3.3445 -3.3412 -3.0319 -3.0275 0.8022 0.8399 1.0819 1.0883 2.0788 2.0821 2.5143 2.5308 2.9779 3.0027 3.6146 3.6463 4.3923 4.4193 4.4443 4.4671 5.2040 5.2203 5.5524 5.5702 6.4100 6.4316 7.0625 7.0848 7.7039 7.7074 7.9425 7.9918 8.6820 8.6938 9.3503 9.3565 9.4407 9.4438 9.5146 9.5306 9.7270 9.7376 9.8909 9.9005 10.0437 10.0522 10.1214 10.1354 10.3530 10.3755 10.5545 10.5696 10.6976 10.7211 10.8162 10.8325 10.8629 10.8964 11.0327 11.0442 11.0774 11.0977 11.1326 11.1421 11.2483 11.2655 11.3091 11.3158 11.5977 11.6037 11.6196 11.6448 11.8739 11.8836 12.0608 12.0835 12.4159 12.4345 12.7234 12.7416 13.0097 13.0400 13.1828 13.1900 13.3826 13.4230 13.9204 13.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2839 0.2027 0.0735 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4000 ( 6202 PWs) bands (ev): -8.2020 -8.2008 -7.4486 -7.4465 -6.4428 -6.4415 -5.9597 -5.9542 -2.0828 -2.0811 -1.2179 -1.2122 -1.0747 -1.0747 0.3942 0.3957 2.3740 2.3755 2.6170 2.6187 3.6334 3.6401 4.3234 4.3285 4.3593 4.3612 5.2228 5.2351 5.2740 5.2824 5.3238 5.3310 6.6176 6.6179 6.6986 6.7020 7.0401 7.0441 7.2419 7.2458 8.6752 8.6786 9.0091 9.0220 9.3569 9.3726 9.8613 9.8650 9.8912 9.8944 10.0328 10.0440 10.1050 10.1065 10.1897 10.1945 10.3360 10.3474 10.3825 10.3827 10.4032 10.4151 10.5140 10.5271 10.8720 10.8859 10.9255 10.9332 10.9726 10.9769 11.0196 11.0199 11.0743 11.0995 11.2483 11.2527 11.3368 11.3374 11.4016 11.4018 11.5168 11.5342 11.5693 11.5777 11.7317 11.7418 11.8168 11.8247 12.2934 12.3261 13.2085 13.2191 13.3894 13.3962 14.4136 14.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9768 0.7611 0.6320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000-0.0000 ( 6202 PWs) bands (ev): -8.3845 -8.3839 -7.6998 -7.6997 -5.6795 -5.6674 -5.3810 -5.3649 -3.0843 -3.0790 -2.8808 -2.8758 0.9293 0.9652 1.1240 1.1327 1.5254 1.5339 1.6986 1.7302 3.9282 3.9314 4.1564 4.1859 4.5596 4.5736 4.8205 4.8416 5.5549 5.5606 5.9092 5.9478 6.3275 6.3736 6.6401 6.6473 7.2794 7.2961 7.5261 7.5448 8.6691 8.6808 9.1779 9.1954 9.3628 9.3808 9.3917 9.4030 9.8770 9.9099 9.9270 9.9509 10.1260 10.1290 10.3175 10.3333 10.3949 10.4222 10.4524 10.4747 10.5617 10.6191 10.6713 10.6855 10.7091 10.7283 10.9204 10.9481 11.0152 11.0320 11.0844 11.0905 11.1552 11.1768 11.2588 11.2743 11.3512 11.3940 11.4400 11.4460 11.7391 11.7748 12.0533 12.0784 12.3787 12.3904 12.4303 12.4442 12.8314 12.8364 13.2699 13.2739 13.4273 13.4426 13.4845 13.5231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 6202 PWs) bands (ev): -8.7887 -8.7887 -6.6105 -6.6104 -6.2806 -6.2805 -5.4606 -5.4604 -3.0436 -3.0435 -2.6209 -2.6208 -0.3285 -0.3283 1.7098 1.7231 1.8832 1.8946 2.4836 2.4838 3.4965 3.4967 3.6769 3.6918 3.7058 3.7199 3.8150 3.8171 5.8796 5.8830 6.1056 6.1075 6.2038 6.2106 7.4052 7.4080 7.7684 7.7780 8.0665 8.0679 9.0524 9.0597 9.0986 9.1036 9.3183 9.3274 9.7005 9.7066 9.8077 9.8127 9.8359 9.8401 9.9317 9.9374 10.2517 10.2571 10.3306 10.3357 10.5261 10.5263 10.7386 10.7467 10.9271 10.9305 11.0154 11.0155 11.1055 11.1120 11.1354 11.1410 11.2127 11.2246 11.2501 11.2553 11.4591 11.4612 11.6088 11.6113 11.6397 11.6400 11.7895 11.8151 11.9678 11.9689 12.1907 12.2361 12.3759 12.3794 12.9437 12.9478 13.2518 13.2607 13.5197 13.5366 13.8938 13.8958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1490 0.1272 0.0177 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 6202 PWs) bands (ev): -8.8011 -8.8006 -6.8719 -6.8700 -5.9174 -5.9111 -5.2582 -5.2434 -3.3404 -3.3373 -3.0582 -3.0541 0.7749 0.8091 1.0073 1.0159 2.0760 2.0837 2.3870 2.4134 2.9504 2.9694 3.3811 3.4111 4.3379 4.3515 4.3688 4.3895 5.1199 5.1381 6.0596 6.0909 6.7762 6.7920 7.1592 7.1843 7.7168 7.7329 7.8173 7.8480 8.8162 8.8274 9.1073 9.1162 9.6143 9.6263 9.6798 9.6892 9.7578 9.7731 9.9006 9.9022 10.0416 10.0517 10.2419 10.2598 10.2946 10.3192 10.6508 10.6542 10.8112 10.8479 10.9227 10.9367 10.9688 10.9924 11.0911 11.0992 11.1178 11.1491 11.1595 11.1780 11.2555 11.2990 11.4582 11.4749 11.6263 11.6273 11.8171 11.8335 11.8458 11.8563 11.9404 11.9581 12.2523 12.2931 12.8973 12.9128 12.9590 12.9711 13.3676 13.3877 13.6009 13.6152 14.0446 14.0576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.0459 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2000 ( 6202 PWs) bands (ev): -8.2417 -8.2407 -7.5676 -7.5671 -6.2054 -6.1972 -5.7817 -5.7705 -2.4206 -2.4202 -2.4117 -2.4082 0.2433 0.2603 0.9460 0.9567 2.0908 2.1084 2.3598 2.3726 3.4929 3.4948 4.4080 4.4259 4.5365 4.5457 4.7759 4.7778 5.3725 5.3867 5.8238 5.8569 6.1848 6.2000 6.4295 6.4411 7.1399 7.1766 7.1948 7.1973 8.8573 8.8615 9.0668 9.0729 9.3853 9.3857 9.6227 9.6252 9.8445 9.8572 10.0116 10.0158 10.1749 10.1796 10.1979 10.2000 10.3212 10.3324 10.4993 10.5007 10.5151 10.5210 10.6415 10.6490 10.7129 10.7407 10.9442 10.9646 10.9949 10.9992 11.0346 11.0530 11.2039 11.2115 11.2816 11.2832 11.3093 11.3110 11.3799 11.4012 11.4446 11.4486 11.5621 11.5632 12.0228 12.0281 12.0490 12.0580 12.3939 12.4029 12.7808 12.8006 13.8345 13.8412 14.2985 14.3135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8441 0.8335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4000 ( 6182 PWs) bands (ev): -7.7880 -7.7860 -7.1538 -7.1515 -7.0705 -7.0663 -6.5145 -6.5089 -1.5280 -1.5272 -1.1865 -1.1864 -0.6070 -0.6003 -0.0004 0.0036 2.9728 2.9755 3.1940 3.1988 3.2620 3.2719 4.1138 4.1183 4.3782 4.3827 5.0662 5.0772 5.3290 5.3316 5.5194 5.5321 6.0284 6.0358 6.1734 6.1763 6.4291 6.4523 6.7134 6.7227 9.1473 9.1496 9.2808 9.2832 9.4655 9.4664 9.7824 9.7833 9.9350 9.9394 10.1059 10.1105 10.1702 10.1763 10.2319 10.2366 10.3530 10.3581 10.5130 10.5221 10.5398 10.5407 10.7146 10.7174 10.8465 10.8742 10.8925 10.9021 10.9274 10.9285 10.9402 10.9675 11.0090 11.0103 11.1063 11.1101 11.1185 11.1186 11.2327 11.2329 11.6155 11.6174 11.8096 11.8143 11.9358 11.9553 11.9921 12.0102 12.7769 12.8171 12.9128 12.9335 13.4233 13.4368 13.9996 14.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0963 0.0850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000-0.0000 ( 6182 PWs) bands (ev): -8.3659 -8.3653 -7.6838 -7.6837 -5.6794 -5.6675 -5.3939 -5.3781 -3.0839 -3.0788 -2.8904 -2.8858 0.8846 0.9069 0.9950 1.0137 1.3984 1.4093 1.6049 1.6455 3.9432 3.9500 4.0653 4.0995 4.5052 4.5169 5.0426 5.0605 5.4608 5.4730 5.9314 5.9709 6.6106 6.6331 6.7300 6.7728 7.4920 7.5065 7.5524 7.5746 8.7890 8.8053 9.1969 9.1985 9.4563 9.4584 9.5431 9.5554 9.8084 9.8285 9.8646 9.8764 10.1155 10.1427 10.2480 10.2991 10.3413 10.3456 10.4968 10.5145 10.6573 10.6745 10.7530 10.7569 10.9468 10.9574 10.9973 11.0185 11.0709 11.0803 11.0967 11.1107 11.2701 11.2955 11.4206 11.4471 11.4563 11.4729 11.5141 11.5509 11.6816 11.6890 11.7624 11.7664 12.3752 12.4054 12.6427 12.6559 12.9347 12.9556 13.0891 13.1005 13.5380 13.5477 13.6656 13.6906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.9946 0.9247 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.2000 ( 6181 PWs) bands (ev): -8.2307 -8.2297 -7.5583 -7.5578 -6.2014 -6.1933 -5.7838 -5.7726 -2.4338 -2.4327 -2.4227 -2.4193 0.1939 0.2104 0.9023 0.9125 1.9976 2.0157 2.2786 2.2948 3.4401 3.4415 4.3692 4.3850 4.5034 4.5124 4.9143 4.9331 5.3371 5.3576 6.0208 6.0520 6.2572 6.2826 6.5139 6.5390 7.0856 7.1250 7.3751 7.4129 8.8999 8.9091 9.1488 9.1534 9.4264 9.4327 9.5661 9.5685 9.8679 9.8877 10.0225 10.0311 10.0884 10.0985 10.2313 10.2358 10.3055 10.3277 10.4938 10.5037 10.5707 10.5944 10.7470 10.7547 10.7985 10.8038 10.9213 10.9481 10.9843 11.0049 11.0396 11.0523 11.0918 11.0992 11.2122 11.2329 11.3277 11.3548 11.3864 11.3932 11.5588 11.5856 11.8963 11.9118 12.0301 12.0375 12.1920 12.2025 12.4149 12.4235 12.7158 12.7292 13.5536 13.5640 14.3689 14.3851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8733 0.4908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000 0.2000 ( 6181 PWs) bands (ev): -8.6421 -8.6414 -6.7570 -6.7559 -6.5010 -6.4969 -5.4860 -5.4748 -2.7902 -2.7879 -2.5596 -2.5585 -0.2782 -0.2634 1.4713 1.4759 2.1618 2.1829 2.3467 2.3630 2.7892 2.8027 3.5551 3.5572 4.4247 4.4410 4.5497 4.5575 5.8548 5.8818 6.0785 6.0832 6.3338 6.3563 6.9828 6.9899 7.6687 7.6801 7.8365 7.8493 8.8051 8.8168 9.2123 9.2200 9.5600 9.5838 9.7032 9.7062 9.8126 9.8256 9.8915 9.8988 9.9221 9.9333 10.0772 10.1064 10.3166 10.3521 10.4860 10.5023 10.6721 10.6776 10.9074 10.9269 11.0035 11.0060 11.0347 11.0361 11.0787 11.1155 11.1615 11.1906 11.2181 11.2494 11.4237 11.4275 11.5611 11.5765 11.6297 11.6436 11.7476 11.7612 11.9054 11.9287 12.1536 12.1618 12.5588 12.5637 12.8236 12.8521 13.0457 13.0632 13.3647 13.3820 13.6553 13.6679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8531 0.6518 0.0361 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.4000 ( 6181 PWs) bands (ev): -7.7781 -7.7761 -7.1462 -7.1440 -7.0628 -7.0585 -6.5104 -6.5048 -1.5590 -1.5579 -1.2108 -1.2104 -0.6485 -0.6417 -0.0385 -0.0342 2.8642 2.8776 3.1076 3.1183 3.2162 3.2247 4.0752 4.0795 4.2935 4.2962 5.0877 5.0995 5.2498 5.2560 5.6372 5.6454 6.1876 6.2004 6.4066 6.4205 6.6013 6.6275 6.9003 6.9113 9.2386 9.2419 9.3907 9.3965 9.5925 9.6049 9.7571 9.7615 9.8980 9.9093 10.0360 10.0500 10.1585 10.1609 10.2021 10.2197 10.3773 10.3883 10.5160 10.5285 10.5356 10.5424 10.7065 10.7222 10.8344 10.8518 10.9543 10.9689 10.9856 10.9932 11.0075 11.0146 11.0725 11.1019 11.1500 11.1732 11.2263 11.2332 11.2709 11.2826 11.5586 11.5845 11.7976 11.8133 11.9323 11.9537 11.9880 12.0098 12.6379 12.6760 12.8633 12.8912 13.2577 13.2742 13.7807 13.7918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8751 0.5100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.2000 ( 6181 PWs) bands (ev): -8.2126 -8.2117 -7.5431 -7.5426 -6.1951 -6.1871 -5.7875 -5.7765 -2.4581 -2.4573 -2.4373 -2.4348 0.1202 0.1360 0.8271 0.8366 1.8944 1.9096 2.1350 2.1500 3.3715 3.3733 4.3351 4.3486 4.4610 4.4682 5.0922 5.1090 5.2711 5.2890 6.2236 6.2545 6.4226 6.4487 6.5767 6.6010 7.3234 7.3568 7.5125 7.5414 9.0322 9.0416 9.3237 9.3266 9.4514 9.4678 9.6273 9.6396 9.8305 9.8414 9.8986 9.9091 10.1275 10.1561 10.2215 10.2476 10.3079 10.3370 10.5348 10.5442 10.6415 10.6674 10.7406 10.7642 10.8640 10.8721 10.9580 10.9658 11.0636 11.0683 11.1316 11.1546 11.2187 11.2567 11.3118 11.3305 11.3983 11.4231 11.4730 11.5064 11.5981 11.6263 11.7779 11.7974 12.1443 12.1731 12.4345 12.4452 12.6061 12.6210 12.7270 12.7481 13.2031 13.2311 13.6692 13.6877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9969 0.2780 0.0460 0.0000 0.0000 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 11.5851 ev ! total energy = -468.38588572 Ry Harris-Foulkes estimate = -468.38588571 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.13279165 Ry hartree contribution = 88.49370357 Ry xc contribution = -198.99837381 Ry ewald contribution = -332.74750368 Ry smearing contrib. (-TS) = -0.00092014 Ry convergence has been achieved in 19 iterations Writing output data file CoAsS.save init_run : 10.20s CPU 28.54s WALL ( 1 calls) electrons : 427.44s CPU 435.99s WALL ( 1 calls) Called by init_run: wfcinit : 7.18s CPU 8.43s WALL ( 1 calls) potinit : 0.61s CPU 2.83s WALL ( 1 calls) Called by electrons: c_bands : 369.33s CPU 374.53s WALL ( 19 calls) sum_band : 46.93s CPU 48.09s WALL ( 19 calls) v_of_rho : 0.46s CPU 1.62s WALL ( 20 calls) v_h : 0.02s CPU 0.07s WALL ( 20 calls) v_xc : 0.43s CPU 1.03s WALL ( 20 calls) newd : 10.50s CPU 10.83s WALL ( 20 calls) mix_rho : 0.42s CPU 1.53s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.82s WALL ( 1053 calls) cegterg : 354.21s CPU 359.14s WALL ( 513 calls) Called by sum_band: sum_band:bec : 8.29s CPU 8.51s WALL ( 513 calls) addusdens : 2.98s CPU 3.07s WALL ( 19 calls) Called by *egterg: h_psi : 148.66s CPU 151.28s WALL ( 1918 calls) s_psi : 33.76s CPU 34.00s WALL ( 1918 calls) g_psi : 0.30s CPU 0.29s WALL ( 1378 calls) cdiaghg : 115.39s CPU 115.34s WALL ( 1891 calls) cegterg:over : 26.84s CPU 26.69s WALL ( 1378 calls) cegterg:upda : 7.05s CPU 7.32s WALL ( 1378 calls) cegterg:last : 3.87s CPU 3.96s WALL ( 513 calls) Called by h_psi: h_psi:vloc : 86.39s CPU 87.58s WALL ( 1918 calls) h_psi:vnl : 61.97s CPU 63.29s WALL ( 1918 calls) add_vuspsi : 25.46s CPU 26.49s WALL ( 1918 calls) General routines calbec : 51.10s CPU 51.25s WALL ( 2431 calls) fft : 0.85s CPU 2.63s WALL ( 604 calls) ffts : 0.10s CPU 0.28s WALL ( 156 calls) fftw : 99.32s CPU 100.54s WALL ( 594664 calls) interpolate : 0.33s CPU 0.54s WALL ( 156 calls) Parallel routines fft_scatter : 65.86s CPU 66.21s WALL ( 595424 calls) PWSCF : 7m28.27s CPU 8m39.08s WALL This run was terminated on: 16:33:23 15Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=