Program PWSCF v.5.1.1 starts on 14Dec2015 at 5: 1:36 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 10 1511 1019 160 Max 44 34 11 1518 1038 164 Sum 2093 1617 481 72687 49433 7769 bravais-lattice index = 14 lattice parameter (alat) = 10.5201 a.u. unit-cell volume = 1173.7175 (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)= 10.520105 celldm(2)= 1.003593 celldm(3)= 1.004491 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 1.003593 0.000000 ) a(3) = ( 0.000000 0.000000 1.004491 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.996420 -0.000000 ) b(3) = ( 0.000000 0.000000 0.995529 ) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) 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 ) ( 0.5022454 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5022454 ) 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2488823), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4977647), wk = 0.0156250 k( 4) = ( 0.0000000 0.2491051 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2491051 0.2488823), wk = 0.0625000 k( 6) = ( 0.0000000 0.2491051 -0.4977647), wk = 0.0312500 k( 7) = ( 0.0000000 -0.4982101 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.4982101 0.2488823), wk = 0.0312500 k( 9) = ( 0.0000000 -0.4982101 -0.4977647), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2488823), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.4977647), wk = 0.0312500 k( 13) = ( 0.2500000 0.2491051 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2491051 0.2488823), wk = 0.1250000 k( 15) = ( 0.2500000 0.2491051 -0.4977647), wk = 0.0625000 k( 16) = ( 0.2500000 -0.4982101 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4982101 0.2488823), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4982101 -0.4977647), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( -0.5000000 0.0000000 0.2488823), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 -0.4977647), wk = 0.0156250 k( 22) = ( -0.5000000 0.2491051 0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.2491051 0.2488823), wk = 0.0625000 k( 24) = ( -0.5000000 0.2491051 -0.4977647), wk = 0.0312500 k( 25) = ( -0.5000000 -0.4982101 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.4982101 0.2488823), wk = 0.0312500 k( 27) = ( -0.5000000 -0.4982101 -0.4977647), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 20) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 21) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 24) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 72687 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 49433 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 278, 96) NL pseudopotentials 0.70 Mb ( 139, 328) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1513) G-vector shells 0.01 Mb ( 770) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 278, 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 45.4 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 67.9 secs total energy = -469.25795930 Ry Harris-Foulkes estimate = -470.78982934 Ry estimated scf accuracy < 3.26587512 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 4.0 total cpu time spent up to now is 93.9 secs total energy = -469.48745280 Ry Harris-Foulkes estimate = -471.58684984 Ry estimated scf accuracy < 11.79279504 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 2.9 total cpu time spent up to now is 116.5 secs total energy = -470.42936688 Ry Harris-Foulkes estimate = -470.51227971 Ry estimated scf accuracy < 1.26867477 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 2.0 total cpu time spent up to now is 134.0 secs total energy = -470.45369569 Ry Harris-Foulkes estimate = -470.49116087 Ry estimated scf accuracy < 0.16364762 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.4 total cpu time spent up to now is 154.8 secs total energy = -470.46542301 Ry Harris-Foulkes estimate = -470.47375567 Ry estimated scf accuracy < 0.03862922 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.83E-05, avg # of iterations = 2.7 total cpu time spent up to now is 175.3 secs total energy = -470.46875169 Ry Harris-Foulkes estimate = -470.47041395 Ry estimated scf accuracy < 0.02466333 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 1.9 total cpu time spent up to now is 196.7 secs total energy = -470.46973210 Ry Harris-Foulkes estimate = -470.46988961 Ry estimated scf accuracy < 0.00243698 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 4.3 total cpu time spent up to now is 225.3 secs total energy = -470.46973380 Ry Harris-Foulkes estimate = -470.47005297 Ry estimated scf accuracy < 0.00174698 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 1.3 total cpu time spent up to now is 244.0 secs total energy = -470.46986867 Ry Harris-Foulkes estimate = -470.46988546 Ry estimated scf accuracy < 0.00023238 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 2.9 total cpu time spent up to now is 269.4 secs total energy = -470.46989658 Ry Harris-Foulkes estimate = -470.46990427 Ry estimated scf accuracy < 0.00007093 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.87E-08, avg # of iterations = 1.3 total cpu time spent up to now is 288.0 secs total energy = -470.46989946 Ry Harris-Foulkes estimate = -470.46990045 Ry estimated scf accuracy < 0.00000968 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.4 total cpu time spent up to now is 309.6 secs total energy = -470.46990034 Ry Harris-Foulkes estimate = -470.46990077 Ry estimated scf accuracy < 0.00000201 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 331.5 secs total energy = -470.46990052 Ry Harris-Foulkes estimate = -470.46990070 Ry estimated scf accuracy < 0.00000072 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.94E-10, avg # of iterations = 2.0 total cpu time spent up to now is 352.7 secs total energy = -470.46990061 Ry Harris-Foulkes estimate = -470.46990063 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 2.0 total cpu time spent up to now is 369.9 secs total energy = -470.46990062 Ry Harris-Foulkes estimate = -470.46990062 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-11, avg # of iterations = 2.0 total cpu time spent up to now is 388.9 secs total energy = -470.46990063 Ry Harris-Foulkes estimate = -470.46990063 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 1.0 total cpu time spent up to now is 404.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6199 PWs) bands (ev): -5.1447 -5.1447 -3.0440 -3.0440 -3.0259 -3.0259 -2.9344 -2.9344 -0.5277 -0.5277 -0.1667 -0.1667 -0.1607 -0.1607 1.3434 1.3434 4.8015 4.8015 4.8373 4.8373 4.8726 4.8726 5.3352 5.3352 5.3540 5.3540 5.4095 5.4095 5.7270 5.7270 6.1084 6.1084 6.1480 6.1480 6.2259 6.2259 6.7314 6.7314 7.0705 7.0705 7.1721 7.1721 7.2540 7.2540 7.3766 7.3766 7.3910 7.3910 7.5782 7.5782 8.9576 8.9576 8.9897 8.9897 9.0304 9.0304 9.0802 9.0802 9.1419 9.1419 9.1474 9.1474 9.3234 9.3234 9.3562 9.3562 9.4402 9.4402 9.4447 9.4447 9.4645 9.4645 9.6170 9.6170 9.6538 9.6538 9.6860 9.6860 9.7071 9.7071 11.0015 11.0015 11.2093 11.2093 11.2611 11.2611 12.2582 12.2582 13.3027 13.3027 13.4351 13.4351 13.4775 13.4775 13.9982 13.9982 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 0.0000 0.2489 ( 6173 PWs) bands (ev): -4.9240 -4.9236 -3.5152 -3.5150 -2.9643 -2.9622 -2.8687 -2.8665 -0.4559 -0.4540 -0.1334 -0.1322 0.0128 0.0148 1.0444 1.0487 4.3942 4.4099 4.4834 4.4900 4.4943 4.5016 5.0082 5.0191 5.3376 5.3524 5.3931 5.4010 6.0437 6.0578 6.1335 6.1442 6.4746 6.5164 6.7003 6.7666 6.8567 6.8626 7.1816 7.1847 7.3748 7.3812 7.3988 7.3995 7.5037 7.5122 7.5509 7.5579 8.1171 8.1355 8.3816 8.3897 8.4907 8.5107 9.1213 9.1293 9.1517 9.1564 9.2395 9.2522 9.3337 9.3549 9.3861 9.4138 9.4374 9.4592 9.4783 9.4823 9.4880 9.5282 9.5659 9.5723 9.6211 9.6351 9.7647 9.7669 9.8440 9.8636 9.9453 9.9694 11.2071 11.2142 11.3370 11.3431 11.3790 11.3924 12.3021 12.3186 13.0009 13.0182 13.2607 13.2707 13.5792 13.5893 13.6774 13.7213 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 0.0000-0.4978 ( 6166 PWs) bands (ev): -4.3123 -4.3123 -4.3118 -4.3118 -2.8688 -2.8688 -2.8661 -2.8661 -0.2673 -0.2673 -0.2665 -0.2665 0.4799 0.4799 0.4838 0.4838 4.0942 4.0942 4.0972 4.0972 4.6130 4.6130 4.6379 4.6379 5.2953 5.2953 5.2974 5.2974 6.1404 6.1404 6.1510 6.1510 6.8553 6.8553 6.8706 6.8706 7.2744 7.2744 7.2786 7.2786 7.7065 7.7065 7.7176 7.7176 7.8054 7.8054 7.8198 7.8198 8.0802 8.0802 8.1027 8.1027 8.7568 8.7568 8.7903 8.7903 9.1694 9.1694 9.1958 9.1958 9.3651 9.3651 9.3718 9.3718 9.4518 9.4518 9.4553 9.4553 9.6599 9.6599 9.6601 9.6601 9.8365 9.8365 9.8435 9.8435 9.9026 9.9026 9.9090 9.9090 11.6491 11.6491 11.6583 11.6583 11.9129 11.9129 11.9187 11.9187 12.7238 12.7238 12.7343 12.7343 13.7874 13.7875 13.8248 13.8251 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 0.2491-0.0000 ( 6171 PWs) bands (ev): -4.9363 -4.9358 -3.4308 -3.4300 -3.0076 -3.0062 -2.8638 -2.8631 -0.7785 -0.7766 -0.0381 -0.0353 0.2761 0.2785 0.9761 0.9779 4.4075 4.4168 4.4239 4.4337 4.5396 4.5506 4.9648 4.9772 5.2005 5.2084 5.5222 5.5424 6.1675 6.1824 6.1946 6.2053 6.4680 6.4698 6.7599 6.7728 6.8594 6.8615 7.1200 7.1212 7.1554 7.1558 7.4744 7.4783 7.5614 7.5756 7.6147 7.6161 8.0940 8.1151 8.4200 8.4254 8.4574 8.4607 9.1213 9.1419 9.1474 9.1514 9.2538 9.2590 9.3441 9.3582 9.4070 9.4145 9.4434 9.4528 9.4793 9.4884 9.5142 9.5231 9.5674 9.5766 9.6373 9.6702 9.7031 9.7110 9.8369 9.8636 9.9544 9.9906 11.1327 11.1354 11.3715 11.3749 11.4794 11.4870 12.3587 12.3705 12.8405 12.8633 13.1071 13.1135 13.1541 13.1610 14.0070 14.0251 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 0.2491 0.2489 ( 6190 PWs) bands (ev): -4.7246 -4.7241 -3.5155 -3.5150 -3.0910 -3.0897 -2.9684 -2.9665 -0.7003 -0.6976 -0.2034 -0.1991 0.2839 0.2872 0.8818 0.8875 4.1056 4.1119 4.2311 4.2405 4.7270 4.7396 5.1295 5.1394 5.1909 5.1977 5.5273 5.5619 5.7001 5.7260 6.0908 6.1011 6.5104 6.5366 6.9310 6.9427 7.1656 7.1993 7.2155 7.2408 7.4001 7.4152 7.5072 7.5163 7.7872 7.8174 7.9885 8.0058 8.2871 8.2888 8.3490 8.3873 8.6165 8.6372 9.1363 9.1539 9.1972 9.2071 9.2410 9.2474 9.3069 9.3125 9.3330 9.3843 9.4115 9.4425 9.4669 9.4996 9.5182 9.5634 9.6491 9.6589 9.7149 9.7458 9.8146 9.8555 9.8612 9.8736 9.9569 9.9833 11.3017 11.3078 11.4495 11.4566 11.7421 11.7626 12.3633 12.3749 12.6165 12.6298 12.7152 12.7159 13.2112 13.2193 13.4719 13.4808 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 0.2491-0.4978 ( 6204 PWs) bands (ev): -4.1504 -4.1504 -4.1499 -4.1499 -3.0146 -3.0146 -3.0129 -3.0129 -0.5320 -0.5320 -0.5297 -0.5297 0.5613 0.5613 0.5659 0.5659 4.3445 4.3445 4.3680 4.3680 4.5035 4.5035 4.5191 4.5191 4.9986 4.9986 5.0107 5.0107 6.2615 6.2615 6.2796 6.2796 7.1265 7.1265 7.1705 7.1705 7.3526 7.3526 7.3641 7.3641 7.5543 7.5543 7.5876 7.5876 7.8130 7.8130 7.8268 7.8268 8.6057 8.6057 8.6437 8.6437 8.8610 8.8610 8.8968 8.8968 9.1112 9.1112 9.1340 9.1340 9.3158 9.3158 9.3553 9.3553 9.4864 9.4864 9.5148 9.5148 9.5811 9.5811 9.5987 9.5987 9.8211 9.8211 9.8288 9.8288 9.9614 9.9614 9.9992 9.9992 11.6283 11.6283 11.6349 11.6349 11.8510 11.8510 11.8681 11.8681 12.5895 12.5895 12.6039 12.6039 13.0739 13.0739 13.1275 13.1275 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 = 0.0000-0.4982 0.0000 ( 6166 PWs) bands (ev): -4.5417 -4.5417 -3.9905 -3.9905 -2.9822 -2.9822 -2.7936 -2.7936 -0.8430 -0.8430 0.2861 0.2861 0.4424 0.4424 0.5075 0.5075 4.0259 4.0259 4.1786 4.1786 4.5807 4.5807 4.5928 4.5928 4.9994 4.9994 5.6681 5.6681 6.1357 6.1357 6.3672 6.3672 6.7256 6.7256 6.7689 6.7689 7.1938 7.1938 7.5022 7.5022 7.5697 7.5697 7.5950 7.5950 7.7707 7.7707 7.9594 7.9594 8.2072 8.2072 8.2407 8.2407 8.6653 8.6653 8.7584 8.7584 9.1343 9.1343 9.2196 9.2196 9.3767 9.3767 9.3992 9.3992 9.4570 9.4570 9.4621 9.4621 9.6227 9.6227 9.7022 9.7022 9.8250 9.8250 9.8475 9.8475 9.8762 9.8762 9.9190 9.9190 11.6008 11.6008 11.6120 11.6120 11.8203 11.8203 12.0423 12.0423 12.5764 12.5764 12.8554 12.8554 13.0010 13.0010 13.7423 13.7423 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 = 0.0000-0.4982 0.2489 ( 6204 PWs) bands (ev): -4.3567 -4.3565 -3.8508 -3.8505 -3.0750 -3.0747 -3.0363 -3.0359 -0.8107 -0.8089 -0.2990 -0.2967 0.3523 0.3543 0.8714 0.8774 3.8159 3.8169 3.9269 3.9271 4.7963 4.8278 4.8559 4.8793 5.3432 5.3473 5.7105 5.7286 5.7922 5.8110 5.9980 6.0613 6.9875 6.9889 7.2019 7.2077 7.2709 7.2831 7.4079 7.4596 7.5598 7.5646 7.6468 7.6957 7.7359 7.7778 8.0194 8.0288 8.2661 8.2834 8.4975 8.5171 8.7969 8.8026 8.8456 8.8538 9.2539 9.2755 9.2842 9.3160 9.3211 9.3274 9.3486 9.3626 9.4282 9.4652 9.4744 9.5062 9.6113 9.6126 9.6299 9.6637 9.7642 9.7850 9.8150 9.8363 9.9014 9.9554 10.0231 10.0237 11.4583 11.4745 11.8518 11.8545 11.9596 11.9691 12.0284 12.0369 12.3905 12.3967 12.6555 12.6625 13.1397 13.1505 13.6549 13.6624 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 = 0.0000-0.4982-0.4978 ( 6184 PWs) bands (ev): -3.9001 -3.9001 -3.9000 -3.9000 -3.2615 -3.2615 -3.2613 -3.2613 -0.7300 -0.7300 -0.7286 -0.7286 0.6402 0.6402 0.6436 0.6436 4.1128 4.1128 4.1155 4.1155 4.2085 4.2085 4.2256 4.2256 5.8885 5.8885 5.8928 5.8928 6.1067 6.1067 6.1263 6.1263 7.2174 7.2174 7.2357 7.2357 7.4248 7.4248 7.4529 7.4529 7.7702 7.7702 7.7806 7.7806 7.9799 7.9799 7.9878 7.9878 8.4251 8.4251 8.4293 8.4293 8.5850 8.5850 8.6036 8.6036 9.1803 9.1803 9.2179 9.2179 9.3008 9.3008 9.3034 9.3034 9.5437 9.5437 9.5545 9.5545 9.6672 9.6672 9.6706 9.6706 9.9956 9.9956 9.9997 9.9997 10.0214 10.0214 10.0435 10.0435 11.6840 11.6840 11.6877 11.6877 11.9717 11.9717 11.9751 11.9751 12.5317 12.5317 12.5658 12.5658 12.7907 12.7907 12.8468 12.8468 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 = 0.2500-0.0000-0.0000 ( 6179 PWs) bands (ev): -4.9198 -4.9198 -3.4780 -3.4780 -2.9864 -2.9864 -2.9074 -2.9074 -0.4073 -0.4073 -0.0697 -0.0697 -0.0232 -0.0232 0.9857 0.9857 4.4197 4.4197 4.4978 4.4978 4.5073 4.5073 4.9887 4.9887 5.2502 5.2502 5.3838 5.3838 6.0813 6.0813 6.4507 6.4507 6.4945 6.4945 6.5362 6.5362 6.8049 6.8049 7.0240 7.0240 7.1683 7.1683 7.4068 7.4068 7.6830 7.6830 7.8699 7.8699 7.8809 7.8809 8.4357 8.4357 8.5333 8.5333 9.1195 9.1195 9.1433 9.1433 9.2611 9.2611 9.3531 9.3531 9.4151 9.4151 9.4537 9.4537 9.4753 9.4753 9.5123 9.5123 9.5557 9.5557 9.6771 9.6771 9.7013 9.7013 9.8875 9.8875 9.9375 9.9375 11.2463 11.2463 11.3251 11.3251 11.3824 11.3824 12.3650 12.3650 13.1783 13.1783 13.2635 13.2635 13.5302 13.5302 13.8533 13.8534 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 = 0.2500-0.0000 0.2489 ( 6190 PWs) bands (ev): -4.7066 -4.7061 -3.3910 -3.3909 -3.3560 -3.3544 -2.9150 -2.9132 -0.3736 -0.3722 -0.0959 -0.0955 0.0547 0.0565 0.7273 0.7313 4.1365 4.1484 4.1590 4.1651 4.7524 4.7558 5.1351 5.1393 5.1708 5.1751 5.5498 5.5531 5.6641 5.6674 6.1549 6.1615 6.4960 6.5053 7.0029 7.0126 7.0490 7.0550 7.3267 7.3359 7.3601 7.3652 7.5570 7.5578 7.6857 7.6974 7.9725 7.9882 8.2709 8.3015 8.5214 8.5234 8.5538 8.5597 9.1374 9.1472 9.2046 9.2169 9.2426 9.2445 9.3216 9.3258 9.3575 9.3667 9.4133 9.4182 9.4751 9.4809 9.5449 9.5599 9.6254 9.6522 9.7091 9.7282 9.8373 9.8436 9.8601 9.9052 9.9476 9.9698 11.3172 11.3215 11.4632 11.4663 11.7173 11.7254 12.4604 12.4685 12.4966 12.5182 13.0297 13.0483 13.2985 13.3016 13.6583 13.6715 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 = 0.2500-0.0000-0.4978 ( 6192 PWs) bands (ev): -4.1234 -4.1232 -4.1227 -4.1226 -3.0922 -3.0919 -3.0899 -3.0897 -0.2633 -0.2632 -0.2620 -0.2618 0.3502 0.3541 0.3545 0.3572 3.8517 3.8567 3.8592 3.8641 4.8132 4.8350 4.8497 4.8515 5.5077 5.5167 5.5209 5.5238 5.8879 5.8939 5.9210 5.9289 7.1312 7.1408 7.1464 7.1571 7.3032 7.3060 7.3098 7.3174 7.6375 7.6414 7.6437 7.6627 7.8191 7.8331 7.8357 7.8518 8.3682 8.3797 8.3911 8.4035 8.8674 8.8745 8.8772 8.8964 9.2620 9.2642 9.2875 9.3127 9.3268 9.3338 9.3355 9.3396 9.4451 9.4679 9.5037 9.5317 9.5814 9.6033 9.6121 9.6340 9.7639 9.7867 9.7979 9.7994 9.9612 9.9665 9.9758 10.0152 11.6484 11.6515 11.6523 11.6537 12.0616 12.0671 12.0767 12.0886 12.6372 12.6588 12.6601 12.6790 13.3957 13.4124 13.4246 13.4297 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 = 0.2500 0.2491-0.0000 ( 6188 PWs) bands (ev): -4.7198 -4.7192 -3.3809 -3.3798 -3.3105 -3.3097 -2.9062 -2.9054 -0.6898 -0.6884 -0.1077 -0.1072 0.3480 0.3499 0.7104 0.7110 4.1413 4.1441 4.1651 4.1708 4.7275 4.7346 5.0943 5.1066 5.2341 5.2353 5.6268 5.6529 5.6819 5.6958 6.1434 6.1506 6.5219 6.5372 6.8510 6.8653 6.9567 6.9664 7.2374 7.2385 7.4187 7.4341 7.6850 7.6886 7.8017 7.8056 8.0270 8.0392 8.1891 8.2237 8.4464 8.4617 8.5652 8.5954 9.1296 9.1537 9.2054 9.2224 9.2435 9.2457 9.3210 9.3258 9.3614 9.3621 9.4212 9.4390 9.4841 9.4910 9.5368 9.5407 9.6258 9.6349 9.7056 9.7267 9.8211 9.8368 9.8606 9.8907 9.9727 9.9842 11.2501 11.2547 11.5234 11.5280 11.7578 11.7630 12.3671 12.3895 12.5245 12.5470 12.9967 13.0079 13.2530 13.2823 13.6852 13.6920 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 = 0.2500 0.2491 0.2489 ( 6183 PWs) bands (ev): -4.5172 -4.5165 -3.4041 -3.4037 -3.2865 -3.2851 -3.0763 -3.0752 -0.7048 -0.7028 -0.2074 -0.2045 0.1207 0.1240 0.5881 0.5925 4.1265 4.1289 4.3458 4.3527 4.3937 4.4054 5.1919 5.1992 5.5564 5.5764 5.6124 5.6376 5.8866 5.8947 6.3050 6.3190 6.4037 6.4318 6.8234 6.8328 6.9703 6.9780 7.4637 7.4858 7.6127 7.6299 7.6874 7.6995 7.9328 7.9477 8.1719 8.1903 8.2688 8.2888 8.3911 8.4012 8.8739 8.9028 8.9364 8.9513 9.1961 9.2103 9.2279 9.2397 9.2860 9.2946 9.3082 9.3217 9.3307 9.3440 9.3630 9.3794 9.6232 9.6568 9.6671 9.6823 9.6969 9.7001 9.8431 9.8659 9.9142 9.9282 9.9451 9.9698 11.3380 11.3441 11.7098 11.7241 12.0259 12.0379 12.3024 12.3135 12.5519 12.5682 12.8589 12.8662 13.0859 13.1172 13.4549 13.4736 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 = 0.2500 0.2491-0.4978 ( 6192 PWs) bands (ev): -3.9773 -3.9770 -3.9763 -3.9762 -3.1428 -3.1426 -3.1409 -3.1406 -0.5840 -0.5819 -0.5700 -0.5692 0.2494 0.2520 0.2574 0.2585 4.1495 4.1542 4.1855 4.1861 4.8603 4.8793 4.9350 4.9491 5.3130 5.3168 5.3583 5.3724 6.2060 6.2157 6.4962 6.5135 6.9994 7.0023 7.0625 7.0710 7.2380 7.2474 7.3023 7.3076 7.6138 7.6393 7.7658 7.7777 8.0983 8.1086 8.2481 8.2497 8.3565 8.3708 8.5003 8.5317 8.8407 8.8628 8.8859 8.9106 9.2000 9.2063 9.2117 9.2180 9.2843 9.3032 9.3146 9.3437 9.3939 9.4009 9.4211 9.4284 9.4739 9.5320 9.5401 9.5676 9.7136 9.7153 9.7399 9.7402 9.9447 9.9674 10.0121 10.0338 11.4750 11.4762 11.7422 11.7497 11.9239 11.9241 12.3994 12.4084 12.4258 12.4420 12.4504 12.4780 12.9663 12.9688 13.3638 13.3932 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 = 0.2500-0.4982 0.0000 ( 6196 PWs) bands (ev): -4.3503 -4.3503 -3.8051 -3.8051 -3.2527 -3.2527 -2.9317 -2.9317 -0.7808 -0.7808 -0.1166 -0.1166 0.4181 0.4181 0.5241 0.5241 4.2865 4.2865 4.3446 4.3446 4.4115 4.4115 4.5736 4.5736 5.0289 5.0289 5.1329 5.1329 6.2064 6.2064 6.4386 6.4386 6.7755 6.7755 7.2557 7.2557 7.3365 7.3365 7.3955 7.3955 7.5873 7.5873 7.7649 7.7649 7.8327 7.8327 7.9285 7.9285 8.5991 8.5991 8.6902 8.6902 8.7727 8.7727 8.8214 8.8214 9.1035 9.1035 9.1484 9.1484 9.3068 9.3068 9.4109 9.4109 9.5006 9.5006 9.5251 9.5251 9.5503 9.5503 9.5894 9.5894 9.7832 9.7832 9.8379 9.8379 9.9433 9.9433 10.0455 10.0455 11.6446 11.6446 11.6880 11.6880 11.7564 11.7564 11.8471 11.8471 12.4635 12.4635 12.6660 12.6660 12.7487 12.7487 13.6176 13.6176 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 = 0.2500-0.4982 0.2489 ( 6198 PWs) bands (ev): -4.1770 -4.1768 -3.6905 -3.6902 -3.2268 -3.2264 -3.1066 -3.1063 -0.8611 -0.8597 -0.2935 -0.2920 -0.1163 -0.1149 0.5895 0.5928 4.1581 4.1628 4.1763 4.1783 4.8524 4.8663 4.9068 4.9222 5.3435 5.3481 5.3877 5.3979 6.2426 6.2460 6.5076 6.5243 6.9605 6.9623 7.0208 7.0214 7.2306 7.2356 7.2972 7.2995 7.7189 7.7280 7.7684 7.8094 8.1084 8.1186 8.2820 8.3002 8.4382 8.4448 8.4858 8.5051 8.7833 8.7976 8.8188 8.8211 9.1758 9.1890 9.2311 9.2363 9.3002 9.3169 9.3210 9.3554 9.3928 9.3997 9.4297 9.4316 9.4815 9.5248 9.5274 9.5590 9.7047 9.7095 9.7439 9.7508 9.9511 9.9709 10.0212 10.0429 11.4411 11.4468 11.6201 11.6268 11.9197 11.9246 12.0523 12.0604 12.5830 12.5855 12.6666 12.6853 12.9088 12.9156 13.4508 13.4642 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 = 0.2500-0.4982-0.4978 ( 6144 PWs) bands (ev): -3.7599 -3.7597 -3.7597 -3.7593 -3.2695 -3.2694 -3.2693 -3.2690 -0.8195 -0.8192 -0.8192 -0.8173 0.1253 0.1254 0.1265 0.1277 4.4405 4.4497 4.4529 4.4581 4.6276 4.6319 4.6470 4.6485 5.9949 5.9966 5.9997 6.0009 6.1131 6.1452 6.1513 6.1628 6.9904 6.9942 6.9980 7.0022 7.3535 7.3547 7.3592 7.3629 8.0770 8.0879 8.0885 8.1078 8.2232 8.2318 8.2485 8.2525 8.4930 8.4982 8.5226 8.5284 8.6596 8.6648 8.6813 8.6910 9.1809 9.1866 9.2194 9.2231 9.2447 9.2511 9.2545 9.2643 9.4679 9.4786 9.5065 9.5196 9.5268 9.5471 9.5611 9.5727 9.7353 9.7587 9.7619 9.7640 9.8186 9.8320 9.8336 9.8400 11.3556 11.3563 11.3628 11.3845 11.9859 11.9961 12.0015 12.0024 12.3489 12.3531 12.3608 12.3664 13.1295 13.1330 13.1581 13.1802 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 =-0.5000 0.0000 0.0000 ( 6174 PWs) bands (ev): -4.2953 -4.2953 -4.2953 -4.2953 -2.9028 -2.9028 -2.9028 -2.9028 -0.1532 -0.1532 -0.1532 -0.1532 0.3838 0.3838 0.3838 0.3838 4.1135 4.1135 4.1135 4.1135 4.6036 4.6036 4.6036 4.6036 5.2251 5.2251 5.2251 5.2251 6.4560 6.4560 6.4560 6.4560 6.4955 6.4955 6.4955 6.4955 7.3233 7.3233 7.3233 7.3233 7.5970 7.5970 7.5970 7.5970 7.8534 7.8534 7.8534 7.8534 8.2206 8.2206 8.2206 8.2206 8.7652 8.7652 8.7652 8.7652 9.1737 9.1737 9.1737 9.1737 9.3862 9.3862 9.3862 9.3862 9.4580 9.4580 9.4580 9.4580 9.6578 9.6578 9.6578 9.6578 9.8391 9.8391 9.8391 9.8391 9.8911 9.8911 9.8911 9.8911 11.6529 11.6529 11.6529 11.6529 12.0182 12.0182 12.0182 12.0182 13.0185 13.0185 13.0185 13.0185 13.6016 13.6016 13.6016 13.6016 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 =-0.5000 0.0000 0.2489 ( 6190 PWs) bands (ev): -4.1100 -4.1100 -4.1092 -4.1092 -3.1155 -3.1155 -3.1145 -3.1145 -0.1101 -0.1101 -0.1087 -0.1087 0.1820 0.1820 0.1838 0.1838 4.3480 4.3480 4.3509 4.3509 4.4626 4.4626 4.4727 4.4727 5.0125 5.0125 5.0234 5.0234 6.3122 6.3122 6.3127 6.3127 7.0781 7.0781 7.0811 7.0811 7.3030 7.3030 7.3110 7.3110 7.5833 7.5833 7.5888 7.5888 7.8530 7.8530 7.8612 7.8612 8.7006 8.7006 8.7032 8.7032 8.8221 8.8221 8.8272 8.8272 9.1227 9.1227 9.1350 9.1350 9.3562 9.3562 9.3761 9.3761 9.4916 9.4916 9.5120 9.5120 9.5729 9.5729 9.5798 9.5798 9.8104 9.8104 9.8374 9.8374 9.9578 9.9578 9.9853 9.9853 11.7574 11.7574 11.7701 11.7701 11.9077 11.9077 11.9085 11.9085 12.8466 12.8466 12.8501 12.8501 12.9242 12.9242 12.9332 12.9332 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 =-0.5000 0.0000-0.4978 ( 6200 PWs) bands (ev): -3.6306 -3.6306 -3.6302 -3.6302 -3.6292 -3.6292 -3.6289 -3.6289 -0.0148 -0.0148 -0.0121 -0.0121 -0.0120 -0.0120 -0.0102 -0.0102 4.1308 4.1308 4.1432 4.1432 4.1457 4.1457 4.1472 4.1472 6.0113 6.0113 6.0169 6.0169 6.0221 6.0221 6.0286 6.0286 7.2519 7.2519 7.2645 7.2645 7.2705 7.2705 7.2768 7.2768 7.8932 7.8932 7.9090 7.9090 7.9226 7.9226 7.9481 7.9481 8.5351 8.5351 8.5357 8.5357 8.5362 8.5362 8.5483 8.5483 9.2500 9.2500 9.2520 9.2520 9.2693 9.2693 9.2700 9.2700 9.5823 9.5823 9.5952 9.5952 9.5985 9.5985 9.6027 9.6027 10.0049 10.0049 10.0074 10.0074 10.0122 10.0122 10.0266 10.0266 12.1487 12.1487 12.1525 12.1525 12.1677 12.1677 12.1736 12.1736 12.4627 12.4627 12.4818 12.4818 12.4827 12.4827 12.4837 12.4837 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 =-0.5000 0.2491 0.0000 ( 6190 PWs) bands (ev): -4.1266 -4.1266 -4.1258 -4.1258 -3.0614 -3.0614 -3.0603 -3.0603 -0.4282 -0.4282 -0.4260 -0.4260 0.4900 0.4900 0.4939 0.4939 3.8522 3.8522 3.8762 3.8762 4.8502 4.8502 4.8798 4.8798 5.4469 5.4469 5.4548 5.4548 5.9554 5.9554 5.9993 5.9993 7.0877 7.0877 7.1047 7.1047 7.2456 7.2456 7.2595 7.2595 7.5929 7.5929 7.6308 7.6308 7.8918 7.8918 7.9055 7.9055 8.4329 8.4329 8.4585 8.4585 8.8500 8.8500 8.8866 8.8866 9.2547 9.2547 9.2965 9.2965 9.3289 9.3289 9.3386 9.3386 9.4336 9.4336 9.5051 9.5051 9.5781 9.5781 9.6363 9.6363 9.7761 9.7761 9.8206 9.8206 9.9459 9.9459 9.9859 9.9859 11.6749 11.6749 11.6946 11.6946 12.0623 12.0623 12.0787 12.0787 12.8164 12.8164 12.8528 12.8528 13.2577 13.2577 13.3148 13.3148 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 =-0.5000 0.2491 0.2489 ( 6204 PWs) bands (ev): -3.9581 -3.9581 -3.9571 -3.9571 -3.1750 -3.1750 -3.1741 -3.1741 -0.4902 -0.4902 -0.4887 -0.4887 0.1720 0.1720 0.1746 0.1746 4.1540 4.1540 4.1714 4.1714 4.8926 4.8926 4.9086 4.9086 5.3343 5.3343 5.3514 5.3514 6.3757 6.3757 6.3943 6.3943 6.9804 6.9804 6.9935 6.9935 7.2371 7.2371 7.2511 7.2511 7.6782 7.6782 7.7088 7.7088 8.1643 8.1643 8.1859 8.1859 8.5164 8.5164 8.5355 8.5355 8.8348 8.8348 8.8529 8.8529 9.2014 9.2014 9.2153 9.2153 9.3167 9.3167 9.3427 9.3427 9.4081 9.4081 9.4350 9.4350 9.4696 9.4696 9.5378 9.5378 9.7236 9.7236 9.7423 9.7423 9.9565 9.9565 10.0062 10.0062 11.6351 11.6351 11.6392 11.6392 12.1556 12.1556 12.1726 12.1726 12.5956 12.5956 12.6111 12.6111 13.1058 13.1058 13.1222 13.1222 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 =-0.5000 0.2491-0.4978 ( 6148 PWs) bands (ev): -3.5462 -3.5462 -3.5458 -3.5458 -3.5445 -3.5445 -3.5443 -3.5443 -0.3260 -0.3260 -0.3240 -0.3240 -0.3174 -0.3174 -0.3164 -0.3164 4.5008 4.5008 4.5118 4.5118 4.5399 4.5399 4.5490 4.5490 6.0571 6.0571 6.0710 6.0710 6.0965 6.0965 6.1070 6.1070 7.0467 7.0467 7.0548 7.0548 7.2362 7.2362 7.2431 7.2431 8.0257 8.0257 8.0311 8.0311 8.2729 8.2729 8.2987 8.2987 8.5957 8.5957 8.6118 8.6118 8.6570 8.6570 8.6609 8.6609 9.2025 9.2025 9.2359 9.2359 9.2417 9.2417 9.2648 9.2648 9.4697 9.4697 9.4959 9.4959 9.5154 9.5154 9.5284 9.5284 9.7764 9.7764 9.7881 9.7881 9.8037 9.8037 9.8200 9.8200 11.6897 11.6897 11.7016 11.7016 11.7145 11.7145 11.7221 11.7221 12.8132 12.8132 12.8196 12.8196 12.8525 12.8525 12.8562 12.8562 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 =-0.5000-0.4982 0.0000 ( 6192 PWs) bands (ev): -3.8418 -3.8418 -3.8418 -3.8418 -3.3496 -3.3496 -3.3496 -3.3496 -0.5762 -0.5762 -0.5762 -0.5762 0.4863 0.4863 0.4863 0.4863 4.0446 4.0446 4.0446 4.0446 4.2893 4.2893 4.2893 4.2893 5.7949 5.7949 5.7949 5.7949 6.1979 6.1979 6.1979 6.1979 7.3065 7.3065 7.3065 7.3065 7.4103 7.4103 7.4103 7.4103 7.8239 7.8239 7.8239 7.8239 7.9362 7.9362 7.9362 7.9362 8.4694 8.4694 8.4694 8.4694 8.5590 8.5590 8.5590 8.5590 9.2451 9.2451 9.2451 9.2451 9.2716 9.2716 9.2716 9.2716 9.5487 9.5487 9.5487 9.5487 9.6430 9.6430 9.6430 9.6430 9.9958 9.9958 9.9958 9.9958 10.0190 10.0190 10.0190 10.0190 11.9559 11.9559 11.9559 11.9559 12.0084 12.0084 12.0084 12.0084 12.4326 12.4326 12.4326 12.4326 12.6187 12.6187 12.6187 12.6187 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 =-0.5000-0.4982 0.2489 ( 6152 PWs) bands (ev): -3.7140 -3.7140 -3.7137 -3.7137 -3.3345 -3.3345 -3.3343 -3.3343 -0.7114 -0.7114 -0.7104 -0.7104 0.0256 0.0256 0.0259 0.0259 4.4199 4.4199 4.4208 4.4208 4.6567 4.6567 4.6631 4.6631 5.9338 5.9338 5.9405 5.9405 6.2025 6.2025 6.2035 6.2035 7.1419 7.1419 7.1529 7.1529 7.1885 7.1885 7.1908 7.1908 8.1318 8.1318 8.1329 8.1329 8.2136 8.2136 8.2271 8.2271 8.5713 8.5713 8.5831 8.5831 8.6257 8.6257 8.6364 8.6364 9.2115 9.2115 9.2182 9.2182 9.2480 9.2480 9.2540 9.2540 9.4875 9.4875 9.5113 9.5113 9.5193 9.5193 9.5489 9.5489 9.7642 9.7642 9.7673 9.7673 9.8097 9.8097 9.8152 9.8152 11.4835 11.4835 11.4907 11.4907 11.7631 11.7631 11.7761 11.7761 12.7273 12.7273 12.7353 12.7353 12.9378 12.9378 12.9421 12.9421 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 =-0.5000-0.4982-0.4978 ( 6152 PWs) bands (ev): -3.4506 -3.4506 -3.4505 -3.4505 -3.4502 -3.4502 -3.4499 -3.4499 -0.6091 -0.6091 -0.6090 -0.6090 -0.6089 -0.6089 -0.6073 -0.6073 4.8799 4.8799 4.9013 4.9013 4.9018 4.9018 4.9038 4.9038 6.2669 6.2669 6.2915 6.2915 6.2938 6.2938 6.2945 6.2945 6.6814 6.6814 6.6918 6.6918 6.6930 6.6930 6.7005 6.7005 8.7366 8.7366 8.7511 8.7511 8.7639 8.7639 8.7842 8.7842 8.9300 8.9300 8.9466 8.9466 8.9505 8.9505 8.9669 8.9669 9.0701 9.0701 9.0854 9.0854 9.1223 9.1223 9.1663 9.1663 9.3282 9.3282 9.3384 9.3384 9.3538 9.3538 9.3570 9.3570 9.4426 9.4426 9.4844 9.4844 9.5036 9.5036 9.5132 9.5132 11.2884 11.2884 11.2911 11.2911 11.2923 11.2923 11.3223 11.3223 12.8037 12.8037 12.8049 12.8049 12.8050 12.8050 12.8144 12.8144 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 the Fermi energy is 10.4478 ev ! total energy = -470.46990062 Ry Harris-Foulkes estimate = -470.46990063 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.47834361 Ry hartree contribution = 87.71661619 Ry xc contribution = -197.61289264 Ry ewald contribution = -335.09528057 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file CoAsS.save init_run : 13.89s CPU 24.17s WALL ( 1 calls) electrons : 350.91s CPU 359.45s WALL ( 1 calls) Called by init_run: wfcinit : 7.38s CPU 8.38s WALL ( 1 calls) potinit : 0.19s CPU 1.81s WALL ( 1 calls) Called by electrons: c_bands : 298.80s CPU 304.05s WALL ( 17 calls) sum_band : 42.06s CPU 43.38s WALL ( 17 calls) v_of_rho : 0.25s CPU 1.17s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.23s CPU 0.77s WALL ( 18 calls) newd : 9.74s CPU 9.88s WALL ( 18 calls) mix_rho : 0.49s CPU 1.56s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.79s WALL ( 945 calls) cegterg : 284.06s CPU 289.13s WALL ( 459 calls) Called by sum_band: sum_band:bec : 7.70s CPU 7.90s WALL ( 459 calls) addusdens : 2.62s CPU 2.72s WALL ( 17 calls) Called by *egterg: h_psi : 136.30s CPU 139.13s WALL ( 1542 calls) s_psi : 30.21s CPU 30.26s WALL ( 1542 calls) g_psi : 0.24s CPU 0.27s WALL ( 1056 calls) cdiaghg : 71.67s CPU 71.54s WALL ( 1515 calls) cegterg:over : 21.84s CPU 21.74s WALL ( 1056 calls) cegterg:upda : 5.20s CPU 5.41s WALL ( 1056 calls) cegterg:last : 3.44s CPU 3.52s WALL ( 459 calls) Called by h_psi: h_psi:vloc : 81.36s CPU 82.64s WALL ( 1542 calls) h_psi:vnl : 54.70s CPU 56.16s WALL ( 1542 calls) add_vuspsi : 22.71s CPU 23.68s WALL ( 1542 calls) General routines calbec : 44.96s CPU 45.35s WALL ( 2001 calls) fft : 0.80s CPU 1.61s WALL ( 542 calls) ffts : 0.05s CPU 0.14s WALL ( 140 calls) fftw : 93.16s CPU 94.05s WALL ( 506868 calls) interpolate : 0.17s CPU 0.28s WALL ( 140 calls) Parallel routines fft_scatter : 62.25s CPU 62.92s WALL ( 507550 calls) PWSCF : 6m16.19s CPU 7m 0.21s WALL This run was terminated on: 5: 8:35 14Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=