Program PWSCF v.5.1.1 starts on 15Jun2016 at 3:43:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Zn.rel-pbe-dn-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 219 61 17 10148 1499 231 Max 220 62 18 10152 1531 235 Sum 10549 2967 849 487201 72895 11183 bravais-lattice index = 14 lattice parameter (alat) = 14.7977 a.u. unit-cell volume = 1786.8767 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 639.0000 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)= 14.797684 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.660808 celldm(5)= -0.660808 celldm(6)= 0.321616 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.321616 0.946870 0.000000 ) a(3) = ( -0.660808 -0.473435 0.582402 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.339662 0.858514 ) b(2) = ( 0.000000 1.056111 0.858514 ) b(3) = ( 0.000000 0.000000 1.717027 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Te 6.00 127.60000 Te( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.1608079 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4734351 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2912010 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3434054), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6868108), wk = 0.0250000 k( 4) = ( 0.0000000 0.2640277 0.2146284), wk = 0.0250000 k( 5) = ( 0.0000000 0.2640277 0.5580338), wk = 0.0250000 k( 6) = ( 0.0000000 0.2640277 0.9014392), wk = 0.0250000 k( 7) = ( 0.0000000 0.2640277 -0.4721824), wk = 0.0250000 k( 8) = ( 0.0000000 0.2640277 -0.1287770), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5280554 -0.4292568), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5280554 -0.0858514), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5280554 0.2575541), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0849155 0.2146284), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0849155 0.5580338), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0849155 0.9014392), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0849155 -0.4721824), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0849155 -0.1287770), wk = 0.0250000 k( 17) = ( 0.2500000 0.1791122 0.4292568), wk = 0.0250000 k( 18) = ( 0.2500000 0.1791122 0.7726622), wk = 0.0250000 k( 19) = ( 0.2500000 0.1791122 1.1160676), wk = 0.0250000 k( 20) = ( 0.2500000 0.1791122 -0.2575541), wk = 0.0250000 k( 21) = ( 0.2500000 0.1791122 0.0858514), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6129709 -0.2146284), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6129709 0.1287770), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6129709 0.4721824), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6129709 -0.9014392), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6129709 -0.5580338), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3489432 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3489432 0.3434054), wk = 0.0500000 k( 29) = ( 0.2500000 -0.3489432 0.6868108), wk = 0.0500000 k( 30) = ( -0.5000000 0.1698310 -0.4292568), wk = 0.0125000 k( 31) = ( -0.5000000 0.1698310 -0.0858514), wk = 0.0250000 k( 32) = ( -0.5000000 0.1698310 0.2575541), wk = 0.0250000 k( 33) = ( -0.5000000 0.4338587 -0.2146284), wk = 0.0250000 k( 34) = ( -0.5000000 0.4338587 0.1287770), wk = 0.0250000 k( 35) = ( -0.5000000 0.4338587 0.4721824), wk = 0.0250000 k( 36) = ( -0.5000000 0.4338587 -0.9014392), wk = 0.0250000 k( 37) = ( -0.5000000 0.4338587 -0.5580338), wk = 0.0250000 k( 38) = ( -0.5000000 -0.3582245 -0.8585135), wk = 0.0125000 k( 39) = ( -0.5000000 -0.3582245 -0.5151081), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3582245 -0.1717027), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 487201 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 72895 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 394, 86) NL pseudopotentials 0.60 Mb ( 197, 200) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.08 Mb ( 10149) G-vector shells 0.04 Mb ( 4603) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 394, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.52 Mb ( 200, 2, 86) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 71.98456, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 54.2 secs per-process dynamical memory: 98.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 4.8 total cpu time spent up to now is 177.8 secs total energy = -563.11721504 Ry Harris-Foulkes estimate = -563.15489307 Ry estimated scf accuracy < 0.12874516 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 229.2 secs total energy = -563.11925341 Ry Harris-Foulkes estimate = -563.12645469 Ry estimated scf accuracy < 0.03443352 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-05, avg # of iterations = 3.4 total cpu time spent up to now is 288.5 secs total energy = -563.12441290 Ry Harris-Foulkes estimate = -563.12516701 Ry estimated scf accuracy < 0.00702872 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.76E-06, avg # of iterations = 6.3 total cpu time spent up to now is 348.5 secs total energy = -563.12497729 Ry Harris-Foulkes estimate = -563.12483567 Ry estimated scf accuracy < 0.00176917 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 6.0 total cpu time spent up to now is 419.2 secs total energy = -563.12510817 Ry Harris-Foulkes estimate = -563.12517199 Ry estimated scf accuracy < 0.00026736 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 3.2 total cpu time spent up to now is 481.6 secs total energy = -563.12516707 Ry Harris-Foulkes estimate = -563.12519159 Ry estimated scf accuracy < 0.00008541 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 530.1 secs total energy = -563.12517493 Ry Harris-Foulkes estimate = -563.12517587 Ry estimated scf accuracy < 0.00001015 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 586.2 secs total energy = -563.12517963 Ry Harris-Foulkes estimate = -563.12517872 Ry estimated scf accuracy < 0.00000098 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 638.8 secs total energy = -563.12518041 Ry Harris-Foulkes estimate = -563.12518005 Ry estimated scf accuracy < 0.00000077 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 692.0 secs total energy = -563.12518092 Ry Harris-Foulkes estimate = -563.12518059 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 3.6 total cpu time spent up to now is 750.5 secs total energy = -563.12518103 Ry Harris-Foulkes estimate = -563.12518093 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 810.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9085 PWs) bands (ev): -6.5446 -6.5446 -5.8138 -5.8138 -5.8073 -5.8073 -5.7912 -5.7912 -3.8413 -3.8413 -3.8354 -3.8354 -3.6932 -3.6932 -3.6796 -3.6796 -3.2060 -3.2060 -3.1575 -3.1575 -3.1346 -3.1346 -3.0417 -3.0417 -3.0126 -3.0126 -2.9698 -2.9698 -2.1072 -2.1072 -2.0996 -2.0996 -2.0014 -2.0014 -1.9820 -1.9820 -1.7877 -1.7877 -1.7463 -1.7463 -1.7386 -1.7386 -1.6413 -1.6413 -1.6329 -1.6329 -1.5894 -1.5894 -0.1233 -0.1233 0.3353 0.3353 0.6799 0.6799 1.9407 1.9407 2.3219 2.3219 2.4158 2.4158 2.4748 2.4748 2.6940 2.6940 2.9757 2.9757 3.9799 3.9799 4.8325 4.8325 4.8495 4.8495 5.1952 5.1952 6.9585 6.9585 7.1408 7.1408 8.5103 8.5103 8.9414 8.9414 8.9575 8.9576 9.1306 9.1308 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 0.0000 0.0000 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 0.3434 ( 9093 PWs) bands (ev): -6.4283 -6.4282 -5.8714 -5.8671 -5.8542 -5.8511 -5.8221 -5.8102 -3.8556 -3.8437 -3.8376 -3.8073 -3.7267 -3.7037 -3.6863 -3.6621 -3.2242 -3.1887 -3.1675 -3.1520 -3.1353 -3.1216 -3.0664 -3.0539 -3.0231 -3.0076 -2.9949 -2.9652 -2.1143 -2.1090 -2.1075 -2.0807 -2.0276 -2.0028 -1.9908 -1.9735 -1.8106 -1.7785 -1.7558 -1.7385 -1.7333 -1.7289 -1.6681 -1.6581 -1.6433 -1.6257 -1.6163 -1.5962 -0.0619 -0.0227 0.2892 0.3903 0.6580 0.6956 1.9694 2.0829 2.0930 2.2606 2.3856 2.4191 2.8059 2.8796 2.8919 2.9537 3.1259 3.1712 3.2718 3.3024 3.8681 4.0603 4.5530 4.5789 6.4546 6.5547 7.1834 7.2300 7.8451 7.8640 8.0780 8.0856 8.4386 8.5734 9.0006 9.0017 9.2130 9.2162 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 0.0000 0.0000 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 0.6868 ( 9140 PWs) bands (ev): -6.1769 -6.1710 -5.9949 -5.9930 -5.9259 -5.9250 -5.8775 -5.8709 -3.8513 -3.8385 -3.8213 -3.7962 -3.7349 -3.7113 -3.7096 -3.6758 -3.2115 -3.1858 -3.1577 -3.1400 -3.1338 -3.0979 -3.0972 -3.0587 -3.0475 -3.0276 -3.0099 -2.9839 -2.1127 -2.1082 -2.0938 -2.0713 -2.0383 -2.0157 -2.0136 -1.9873 -1.8024 -1.7735 -1.7626 -1.7341 -1.7250 -1.7152 -1.6971 -1.6836 -1.6643 -1.6446 -1.6349 -1.6193 0.0532 0.0623 0.1380 0.1684 0.5063 0.6977 1.2560 1.4086 1.9010 2.2403 2.7759 3.0472 3.2357 3.2488 3.3500 3.3984 3.4752 3.5074 3.8412 3.8499 3.9104 3.9171 4.0757 4.0982 6.5794 6.5819 6.6802 6.6852 7.2442 7.4365 7.4972 7.6131 9.3980 9.4245 9.4565 9.5151 9.6007 9.6711 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 0.0000 0.0000 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 0.2640 0.2146 ( 9108 PWs) bands (ev): -6.4298 -6.4288 -5.8859 -5.8772 -5.8381 -5.8311 -5.8271 -5.8211 -3.8519 -3.8443 -3.8343 -3.8053 -3.7394 -3.7017 -3.6831 -3.6712 -3.2196 -3.1892 -3.1650 -3.1526 -3.1369 -3.1238 -3.0723 -3.0504 -3.0264 -3.0203 -2.9951 -2.9761 -2.1131 -2.1097 -2.1042 -2.0823 -2.0378 -2.0048 -1.9895 -1.9809 -1.8084 -1.7805 -1.7563 -1.7447 -1.7348 -1.7300 -1.6824 -1.6547 -1.6488 -1.6427 -1.6179 -1.6035 0.0093 0.0458 0.3999 0.5056 0.7617 0.7906 1.7748 2.0960 2.1125 2.2465 2.4458 2.5436 2.6569 2.8101 2.8628 2.9352 3.0124 3.1342 3.1932 3.2374 3.9004 4.0514 4.4622 4.5319 6.5270 6.6124 7.5126 7.5935 7.6996 7.7200 7.9086 7.9302 8.1053 8.3598 8.7404 8.8010 8.8889 8.9185 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 0.0000 0.0000 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 0.2640 0.5580 ( 9110 PWs) bands (ev): -6.2313 -6.2282 -6.0010 -5.9972 -5.9076 -5.9005 -5.8480 -5.8367 -3.8531 -3.8392 -3.8255 -3.7841 -3.7618 -3.7284 -3.6935 -3.6678 -3.2163 -3.1809 -3.1669 -3.1417 -3.1400 -3.1092 -3.0942 -3.0606 -3.0565 -3.0271 -3.0093 -2.9808 -2.1143 -2.1070 -2.1001 -2.0680 -2.0582 -2.0302 -2.0001 -1.9782 -1.8107 -1.7805 -1.7616 -1.7388 -1.7338 -1.7207 -1.7037 -1.6858 -1.6687 -1.6460 -1.6324 -1.6089 0.0714 0.1260 0.4759 0.4999 0.7179 0.7736 1.5294 1.6146 1.9519 2.2909 2.4009 2.6426 2.8566 2.9531 3.0968 3.1354 3.3058 3.4788 3.5756 3.6183 3.7240 3.8137 3.9333 3.9814 7.0770 7.1521 7.2704 7.3293 7.3843 7.4978 7.8645 8.0561 8.6836 8.7011 9.1427 9.2174 9.3326 9.3549 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 0.0000 0.0000 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 0.2640 0.9014 ( 9107 PWs) bands (ev): -6.1244 -6.1212 -6.0316 -6.0301 -5.9237 -5.9203 -5.8972 -5.8943 -3.8493 -3.8378 -3.8158 -3.7767 -3.7557 -3.7307 -3.6955 -3.6885 -3.2090 -3.1780 -3.1539 -3.1461 -3.1203 -3.1124 -3.0832 -3.0776 -3.0501 -3.0422 -3.0195 -2.9983 -2.1126 -2.1036 -2.0903 -2.0598 -2.0592 -2.0365 -2.0044 -1.9982 -1.8006 -1.7755 -1.7528 -1.7461 -1.7289 -1.7177 -1.7028 -1.6995 -1.6699 -1.6648 -1.6447 -1.6317 0.1498 0.2077 0.4764 0.5213 0.6595 0.7275 0.7505 0.8572 2.3641 2.5803 2.6536 2.8499 3.0222 3.1831 3.3672 3.4632 3.4951 3.5872 3.6501 3.6853 3.7091 3.7580 4.1587 4.1762 6.3244 6.3566 6.8574 6.9819 7.5012 7.6312 7.7005 7.8443 9.0349 9.0823 9.1377 9.1752 9.4170 9.4399 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 0.0000 0.0000 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 0.2640-0.4722 ( 9113 PWs) bands (ev): -6.2869 -6.2850 -5.9744 -5.9682 -5.8899 -5.8806 -5.8393 -5.8270 -3.8537 -3.8420 -3.8283 -3.7893 -3.7597 -3.7235 -3.6892 -3.6659 -3.2192 -3.1843 -3.1672 -3.1454 -3.1392 -3.1132 -3.0920 -3.0584 -3.0491 -3.0250 -3.0049 -2.9775 -2.1145 -2.1086 -2.1025 -2.0721 -2.0547 -2.0253 -1.9954 -1.9767 -1.8129 -1.7824 -1.7601 -1.7390 -1.7349 -1.7232 -1.7013 -1.6784 -1.6656 -1.6423 -1.6278 -1.6052 0.0552 0.1103 0.4884 0.5380 0.7517 0.8146 1.8699 1.9328 1.9421 2.1526 2.2860 2.4248 2.5787 2.7937 2.9112 2.9916 3.4256 3.4953 3.5545 3.5825 3.6581 3.7321 4.0528 4.0829 7.0261 7.1525 7.4330 7.4633 7.5774 7.6432 7.8690 8.0304 8.5981 8.6201 9.0271 9.1204 9.2736 9.3277 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 0.0000 0.0000 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 0.2640-0.1288 ( 9096 PWs) bands (ev): -6.4574 -6.4567 -5.8649 -5.8574 -5.8307 -5.8276 -5.8241 -5.8150 -3.8503 -3.8445 -3.8347 -3.8091 -3.7310 -3.6981 -3.6837 -3.6728 -3.2175 -3.1903 -3.1640 -3.1541 -3.1363 -3.1258 -3.0646 -3.0488 -3.0258 -3.0151 -2.9932 -2.9761 -2.1121 -2.1097 -2.1039 -2.0842 -2.0316 -2.0005 -1.9907 -1.9814 -1.8049 -1.7797 -1.7554 -1.7462 -1.7345 -1.7318 -1.6736 -1.6533 -1.6462 -1.6373 -1.6168 -1.6020 -0.0095 0.0187 0.3524 0.4484 0.7336 0.7509 1.8276 2.0616 2.1558 2.2988 2.4192 2.5228 2.7266 2.8322 2.9149 3.0160 3.0525 3.0863 3.1284 3.1576 4.0408 4.1568 4.5942 4.6327 6.2998 6.3655 7.2874 7.3888 7.6965 7.7579 7.8110 7.8369 8.1121 8.3505 8.8376 8.8512 8.9482 9.0232 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 0.0000 0.0000 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 = 0.0000-0.5281-0.4293 ( 9102 PWs) bands (ev): -6.2228 -6.2228 -6.0540 -6.0540 -5.8600 -5.8600 -5.8454 -5.8454 -3.8481 -3.8481 -3.8000 -3.8000 -3.7611 -3.7611 -3.6750 -3.6750 -3.2026 -3.2026 -3.1509 -3.1509 -3.1336 -3.1336 -3.0865 -3.0865 -3.0423 -3.0423 -2.9928 -2.9928 -2.1123 -2.1123 -2.0853 -2.0853 -2.0561 -2.0561 -1.9838 -1.9838 -1.8032 -1.8032 -1.7518 -1.7518 -1.7331 -1.7331 -1.7044 -1.7044 -1.6533 -1.6533 -1.6181 -1.6181 0.1364 0.1364 0.7271 0.7271 1.3306 1.3306 1.4862 1.4862 1.8687 1.8687 2.2276 2.2276 2.8411 2.8411 3.0095 3.0095 3.2236 3.2236 3.2954 3.2954 3.7528 3.7528 3.9289 3.9289 7.3637 7.3637 7.6882 7.6882 7.9628 7.9628 8.2210 8.2210 8.5470 8.5470 8.6439 8.6439 9.3998 9.3998 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 0.0000 0.0000 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 = 0.0000-0.5281-0.0859 ( 9123 PWs) bands (ev): -6.2907 -6.2897 -5.9545 -5.9485 -5.8828 -5.8779 -5.8553 -5.8525 -3.8495 -3.8446 -3.8187 -3.7809 -3.7645 -3.7298 -3.6890 -3.6767 -3.2129 -3.1787 -3.1628 -3.1499 -3.1354 -3.1197 -3.0857 -3.0621 -3.0487 -3.0319 -3.0122 -2.9918 -2.1131 -2.1092 -2.0963 -2.0692 -2.0604 -2.0280 -1.9972 -1.9870 -1.8067 -1.7794 -1.7594 -1.7478 -1.7343 -1.7302 -1.6973 -1.6810 -1.6651 -1.6512 -1.6370 -1.6213 0.1313 0.1781 0.4604 0.5148 0.7248 0.7721 1.7378 1.7675 2.1571 2.2813 2.4478 2.4938 2.5866 2.7538 3.1343 3.1838 3.2647 3.2827 3.3395 3.4094 3.7956 3.8763 4.3586 4.3887 6.5103 6.5756 7.3265 7.3808 7.4347 7.4916 7.5797 7.6169 8.7699 8.8497 9.0168 9.0575 9.2945 9.4001 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 0.0000 0.0000 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 = 0.0000-0.5281 0.2576 ( 9098 PWs) bands (ev): -6.2555 -6.2531 -6.0136 -6.0084 -5.8753 -5.8681 -5.8475 -5.8379 -3.8499 -3.8450 -3.8134 -3.7821 -3.7735 -3.7432 -3.6840 -3.6715 -3.2103 -3.1900 -3.1573 -3.1480 -3.1365 -3.1254 -3.0937 -3.0698 -3.0483 -3.0381 -3.0007 -2.9894 -2.1132 -2.1103 -2.0930 -2.0746 -2.0632 -2.0420 -1.9928 -1.9803 -1.8073 -1.7920 -1.7563 -1.7478 -1.7367 -1.7293 -1.7064 -1.6936 -1.6607 -1.6491 -1.6287 -1.6127 0.1017 0.1557 0.6368 0.6659 0.9571 1.0625 1.6234 1.7102 1.9050 2.0894 2.2334 2.4303 2.7143 2.9155 3.0629 3.1204 3.1831 3.2420 3.3994 3.4320 3.5377 3.6539 4.0842 4.2025 6.9901 7.1331 7.4947 7.6142 7.6914 7.7813 7.9400 8.1325 8.5866 8.6262 8.9436 8.9797 9.0571 9.1376 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 0.0000 0.0000 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 = 0.2500-0.0849 0.2146 ( 9108 PWs) bands (ev): -6.4298 -6.4288 -5.8859 -5.8772 -5.8381 -5.8311 -5.8271 -5.8211 -3.8519 -3.8443 -3.8343 -3.8053 -3.7394 -3.7017 -3.6831 -3.6712 -3.2196 -3.1892 -3.1650 -3.1526 -3.1369 -3.1238 -3.0723 -3.0504 -3.0264 -3.0203 -2.9951 -2.9761 -2.1131 -2.1097 -2.1042 -2.0823 -2.0378 -2.0048 -1.9895 -1.9809 -1.8084 -1.7805 -1.7563 -1.7447 -1.7348 -1.7300 -1.6824 -1.6547 -1.6488 -1.6427 -1.6179 -1.6035 0.0093 0.0458 0.3999 0.5056 0.7617 0.7906 1.7748 2.0960 2.1125 2.2465 2.4458 2.5436 2.6569 2.8101 2.8628 2.9352 3.0124 3.1342 3.1932 3.2374 3.9004 4.0514 4.4622 4.5319 6.5270 6.6124 7.5126 7.5935 7.6996 7.7200 7.9086 7.9302 8.1053 8.3598 8.7404 8.8010 8.8889 8.9185 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 0.0000 0.0000 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 = 0.2500-0.0849 0.5580 ( 9110 PWs) bands (ev): -6.2313 -6.2282 -6.0010 -5.9972 -5.9076 -5.9005 -5.8480 -5.8367 -3.8531 -3.8392 -3.8255 -3.7841 -3.7618 -3.7284 -3.6935 -3.6678 -3.2163 -3.1809 -3.1669 -3.1417 -3.1400 -3.1092 -3.0942 -3.0606 -3.0565 -3.0271 -3.0093 -2.9808 -2.1143 -2.1070 -2.1001 -2.0680 -2.0582 -2.0302 -2.0001 -1.9782 -1.8107 -1.7805 -1.7616 -1.7388 -1.7338 -1.7207 -1.7037 -1.6858 -1.6687 -1.6460 -1.6324 -1.6089 0.0714 0.1260 0.4759 0.4999 0.7179 0.7736 1.5294 1.6146 1.9519 2.2909 2.4009 2.6426 2.8566 2.9531 3.0968 3.1354 3.3058 3.4788 3.5756 3.6183 3.7240 3.8137 3.9333 3.9814 7.0770 7.1521 7.2704 7.3293 7.3843 7.4978 7.8645 8.0561 8.6836 8.7011 9.1427 9.2174 9.3326 9.3549 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 0.0000 0.0000 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 = 0.2500-0.0849 0.9014 ( 9107 PWs) bands (ev): -6.1244 -6.1212 -6.0316 -6.0301 -5.9237 -5.9203 -5.8972 -5.8943 -3.8493 -3.8378 -3.8158 -3.7767 -3.7557 -3.7307 -3.6955 -3.6885 -3.2090 -3.1780 -3.1539 -3.1461 -3.1203 -3.1124 -3.0832 -3.0776 -3.0501 -3.0422 -3.0195 -2.9983 -2.1126 -2.1036 -2.0903 -2.0598 -2.0592 -2.0365 -2.0044 -1.9982 -1.8006 -1.7755 -1.7528 -1.7461 -1.7289 -1.7177 -1.7028 -1.6995 -1.6699 -1.6648 -1.6447 -1.6317 0.1498 0.2077 0.4764 0.5213 0.6595 0.7275 0.7505 0.8572 2.3641 2.5803 2.6536 2.8499 3.0222 3.1831 3.3672 3.4632 3.4951 3.5872 3.6501 3.6853 3.7091 3.7580 4.1587 4.1762 6.3244 6.3566 6.8574 6.9819 7.5012 7.6312 7.7005 7.8443 9.0349 9.0823 9.1377 9.1752 9.4169 9.4399 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 0.0000 0.0000 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 = 0.2500-0.0849-0.4722 ( 9113 PWs) bands (ev): -6.2869 -6.2850 -5.9744 -5.9682 -5.8899 -5.8806 -5.8393 -5.8270 -3.8537 -3.8420 -3.8283 -3.7893 -3.7597 -3.7235 -3.6892 -3.6659 -3.2192 -3.1843 -3.1672 -3.1454 -3.1392 -3.1132 -3.0920 -3.0584 -3.0491 -3.0250 -3.0049 -2.9775 -2.1145 -2.1086 -2.1025 -2.0721 -2.0547 -2.0253 -1.9954 -1.9767 -1.8129 -1.7824 -1.7601 -1.7390 -1.7349 -1.7232 -1.7013 -1.6784 -1.6656 -1.6423 -1.6278 -1.6052 0.0552 0.1103 0.4884 0.5380 0.7517 0.8146 1.8699 1.9328 1.9421 2.1526 2.2860 2.4248 2.5787 2.7937 2.9112 2.9916 3.4256 3.4953 3.5545 3.5825 3.6581 3.7321 4.0528 4.0829 7.0261 7.1525 7.4330 7.4633 7.5774 7.6432 7.8690 8.0304 8.5981 8.6201 9.0271 9.1204 9.2736 9.3278 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 0.0000 0.0000 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 = 0.2500-0.0849-0.1288 ( 9096 PWs) bands (ev): -6.4574 -6.4567 -5.8649 -5.8574 -5.8307 -5.8276 -5.8241 -5.8150 -3.8503 -3.8445 -3.8347 -3.8091 -3.7310 -3.6981 -3.6837 -3.6728 -3.2175 -3.1903 -3.1640 -3.1541 -3.1363 -3.1258 -3.0646 -3.0488 -3.0258 -3.0151 -2.9932 -2.9761 -2.1121 -2.1097 -2.1039 -2.0842 -2.0316 -2.0005 -1.9907 -1.9814 -1.8049 -1.7797 -1.7554 -1.7462 -1.7345 -1.7318 -1.6736 -1.6533 -1.6462 -1.6373 -1.6168 -1.6020 -0.0095 0.0187 0.3524 0.4484 0.7336 0.7509 1.8276 2.0616 2.1558 2.2988 2.4192 2.5228 2.7266 2.8322 2.9149 3.0160 3.0525 3.0863 3.1284 3.1576 4.0408 4.1568 4.5942 4.6327 6.2998 6.3655 7.2874 7.3888 7.6965 7.7579 7.8110 7.8369 8.1121 8.3505 8.8376 8.8512 8.9482 9.0232 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 0.0000 0.0000 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 0.1791 0.4293 ( 9120 PWs) bands (ev): -6.2954 -6.2953 -5.9419 -5.9411 -5.8802 -5.8756 -5.8621 -5.8589 -3.8492 -3.8448 -3.8191 -3.7815 -3.7617 -3.7282 -3.6884 -3.6790 -3.2131 -3.1766 -3.1639 -3.1503 -3.1353 -3.1191 -3.0819 -3.0643 -3.0476 -3.0272 -3.0170 -2.9925 -2.1130 -2.1091 -2.0967 -2.0690 -2.0589 -2.0259 -1.9951 -1.9911 -1.8065 -1.7771 -1.7600 -1.7481 -1.7327 -1.7315 -1.6933 -1.6817 -1.6641 -1.6502 -1.6402 -1.6244 0.1565 0.1859 0.4032 0.4839 0.6994 0.7377 1.7594 1.7620 2.2812 2.3266 2.3526 2.5792 2.6031 2.6169 3.1732 3.1841 3.2835 3.2836 3.3502 3.3827 3.8896 3.8970 4.4127 4.4264 6.4449 6.4467 7.2789 7.3179 7.4000 7.4450 7.5451 7.5499 8.8492 8.8948 8.9831 9.0782 9.2790 9.3123 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 0.0000 0.0000 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 0.1791 0.7727 ( 9126 PWs) bands (ev): -6.1024 -6.0970 -6.0407 -6.0369 -5.9265 -5.9246 -5.9036 -5.9015 -3.8433 -3.8433 -3.8252 -3.7691 -3.7553 -3.7183 -3.6938 -3.6904 -3.2167 -3.1618 -3.1602 -3.1536 -3.1091 -3.0988 -3.0943 -3.0816 -3.0395 -3.0324 -3.0237 -2.9903 -2.1073 -2.1070 -2.0947 -2.0602 -2.0509 -2.0236 -2.0038 -2.0008 -1.8038 -1.7592 -1.7567 -1.7469 -1.7158 -1.7150 -1.7035 -1.7003 -1.6629 -1.6575 -1.6478 -1.6272 0.1629 0.2239 0.3434 0.3716 0.5106 0.5264 0.6048 0.6579 2.7684 2.9217 2.9468 2.9959 3.1375 3.1385 3.1996 3.3628 3.6869 3.6884 3.7816 3.8067 3.8173 3.8229 3.9807 3.9970 6.6931 6.8082 6.9080 6.9240 7.0168 7.0750 7.1480 7.2109 9.3112 9.3368 9.4338 9.4484 9.5665 9.5888 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 0.0000 0.0000 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 0.1791 1.1161 ( 9134 PWs) bands (ev): -6.1909 -6.1882 -5.9879 -5.9873 -5.9164 -5.9157 -5.8815 -5.8748 -3.8470 -3.8455 -3.8195 -3.7716 -3.7627 -3.7299 -3.6915 -3.6799 -3.2159 -3.1698 -3.1622 -3.1505 -3.1246 -3.1094 -3.0887 -3.0717 -3.0508 -3.0319 -3.0163 -2.9870 -2.1106 -2.1083 -2.0942 -2.0636 -2.0580 -2.0296 -1.9997 -1.9913 -1.8067 -1.7703 -1.7586 -1.7453 -1.7257 -1.7256 -1.6953 -1.6914 -1.6690 -1.6564 -1.6388 -1.6202 0.1018 0.1719 0.3961 0.4463 0.5869 0.5943 1.0835 1.1178 2.4459 2.6559 2.6987 2.7346 2.9279 2.9440 3.3957 3.4339 3.4988 3.5275 3.5523 3.5735 3.6500 3.7328 4.2120 4.2124 6.4851 6.5610 7.2007 7.2257 7.2881 7.3796 7.4710 7.4735 9.0837 9.1127 9.1899 9.2324 9.4725 9.5067 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 0.0000 0.0000 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 0.1791-0.2576 ( 9111 PWs) bands (ev): -6.3869 -6.3860 -5.9267 -5.9211 -5.8381 -5.8346 -5.8291 -5.8269 -3.8473 -3.8412 -3.8237 -3.7961 -3.7469 -3.7172 -3.6865 -3.6862 -3.2067 -3.1810 -3.1635 -3.1545 -3.1364 -3.1259 -3.0731 -3.0600 -3.0395 -3.0239 -3.0136 -2.9995 -2.1126 -2.1089 -2.0981 -2.0794 -2.0465 -2.0184 -1.9965 -1.9918 -1.7994 -1.7783 -1.7605 -1.7533 -1.7363 -1.7329 -1.6928 -1.6806 -1.6530 -1.6446 -1.6335 -1.6234 0.1436 0.1564 0.3546 0.4249 0.7850 0.8477 2.1194 2.1413 2.3451 2.3862 2.4687 2.5273 2.5390 2.6677 2.9462 2.9779 3.0368 3.0707 3.1789 3.2234 3.9468 4.0104 4.4974 4.4979 6.4809 6.5514 7.2087 7.2642 7.4344 7.4395 7.5372 7.5498 8.0803 8.1382 8.4803 8.5409 8.6968 8.7331 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 0.0000 0.0000 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 0.1791 0.0859 ( 9078 PWs) bands (ev): -6.4385 -6.4381 -5.9269 -5.9242 -5.8094 -5.8088 -5.7996 -5.7988 -3.8429 -3.8393 -3.8223 -3.8111 -3.7263 -3.7104 -3.6945 -3.6887 -3.1967 -3.1872 -3.1610 -3.1581 -3.1338 -3.1304 -3.0656 -3.0612 -3.0318 -3.0264 -3.0047 -3.0005 -2.1107 -2.1092 -2.0953 -2.0886 -2.0307 -2.0177 -1.9979 -1.9926 -1.7882 -1.7801 -1.7596 -1.7576 -1.7363 -1.7342 -1.6911 -1.6861 -1.6428 -1.6406 -1.6199 -1.6166 0.0777 0.0877 0.2888 0.3136 0.8316 0.8608 2.1880 2.2023 2.4203 2.4415 2.6261 2.6521 2.7302 2.7742 2.8708 2.9070 3.0542 3.0889 3.1564 3.1720 3.9609 4.0305 4.4406 4.4452 6.5260 6.5766 7.0329 7.0751 7.5028 7.5145 7.6043 7.6215 7.7446 7.7750 8.0367 8.0762 8.1436 8.1757 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 0.0000 0.0000 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 = 0.2500-0.6130-0.2146 ( 9109 PWs) bands (ev): -6.1809 -6.1761 -6.0207 -6.0192 -5.9213 -5.9158 -5.8614 -5.8526 -3.8520 -3.8373 -3.8221 -3.7801 -3.7610 -3.7307 -3.6971 -3.6727 -3.2131 -3.1784 -3.1639 -3.1421 -3.1357 -3.1072 -3.0926 -3.0662 -3.0580 -3.0307 -3.0138 -2.9864 -2.1137 -2.1054 -2.0966 -2.0642 -2.0601 -2.0336 -2.0043 -1.9828 -1.8071 -1.7773 -1.7623 -1.7398 -1.7321 -1.7184 -1.7047 -1.6917 -1.6707 -1.6519 -1.6369 -1.6166 0.1007 0.1470 0.4443 0.4864 0.6867 0.7311 1.2139 1.3140 2.0367 2.3617 2.6599 2.8715 3.0516 3.0939 3.1565 3.2660 3.2926 3.3958 3.5823 3.6510 3.8020 3.8397 3.9039 3.9955 6.7992 6.9223 7.1528 7.2616 7.3286 7.4417 7.8288 8.0402 8.7936 8.8216 9.1834 9.2246 9.3973 9.4153 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 0.0000 0.0000 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 = 0.2500-0.6130 0.1288 ( 9127 PWs) bands (ev): -6.1901 -6.1853 -6.0003 -5.9988 -5.9214 -5.9168 -5.8686 -5.8604 -3.8519 -3.8366 -3.8272 -3.7828 -3.7529 -3.7231 -3.6977 -3.6734 -3.2153 -3.1771 -3.1646 -3.1406 -3.1349 -3.1035 -3.0934 -3.0613 -3.0556 -3.0264 -3.0132 -2.9829 -2.1132 -2.1047 -2.0995 -2.0647 -2.0537 -2.0251 -2.0044 -1.9843 -1.8068 -1.7725 -1.7633 -1.7373 -1.7292 -1.7181 -1.6991 -1.6866 -1.6685 -1.6490 -1.6354 -1.6157 0.0667 0.1099 0.3394 0.3572 0.5507 0.6323 1.2431 1.3425 2.0478 2.3577 2.7990 2.9894 3.0987 3.1689 3.2561 3.3173 3.3572 3.4154 3.6489 3.6966 3.7839 3.8564 3.9892 4.0486 6.7968 6.9169 7.0100 7.0997 7.1619 7.2651 7.6055 7.7571 9.0991 9.1376 9.2354 9.2873 9.3852 9.3970 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 0.0000 0.0000 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 = 0.2500-0.6130 0.4722 ( 9107 PWs) bands (ev): -6.2125 -6.2091 -6.0330 -6.0270 -5.9232 -5.9206 -5.8267 -5.8145 -3.8502 -3.8340 -3.8025 -3.7884 -3.7690 -3.7502 -3.7072 -3.6714 -3.1984 -3.1828 -3.1588 -3.1514 -3.1403 -3.1223 -3.0867 -3.0769 -3.0633 -3.0354 -3.0263 -3.0001 -2.1142 -2.1055 -2.0869 -2.0784 -2.0616 -2.0505 -2.0145 -1.9794 -1.8007 -1.7885 -1.7627 -1.7514 -1.7443 -1.7274 -1.7101 -1.6955 -1.6806 -1.6635 -1.6393 -1.6150 0.1558 0.2969 0.7295 0.8068 0.9940 1.0607 1.4010 1.5019 1.9786 2.2778 2.4558 2.7154 2.7865 2.8269 2.8875 2.9607 3.1861 3.2577 3.3226 3.4133 3.5030 3.5980 4.1892 4.2195 6.9787 7.1308 7.3482 7.4352 7.5718 7.7167 7.8354 7.9489 8.0752 8.1058 8.8648 8.9960 9.0127 9.0672 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 0.0000 0.0000 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 = 0.2500-0.6130-0.9014 ( 9115 PWs) bands (ev): -6.2972 -6.2955 -6.0391 -6.0347 -5.8364 -5.8307 -5.8202 -5.8126 -3.8419 -3.8310 -3.8121 -3.7919 -3.7562 -3.7338 -3.7059 -3.6933 -3.1872 -3.1702 -3.1604 -3.1578 -3.1347 -3.1292 -3.0894 -3.0833 -3.0409 -3.0366 -3.0320 -3.0193 -2.1113 -2.1051 -2.0942 -2.0821 -2.0525 -2.0338 -2.0115 -1.9991 -1.7870 -1.7750 -1.7636 -1.7607 -1.7446 -1.7370 -1.7174 -1.7060 -1.6550 -1.6493 -1.6454 -1.6341 0.1949 0.2694 0.3342 0.3948 1.0723 1.1620 2.0364 2.1101 2.2999 2.4276 2.4930 2.5939 2.8175 2.8843 2.9569 2.9726 3.0218 3.0959 3.3525 3.4144 3.5845 3.7165 4.1010 4.1444 6.9605 7.0602 7.1966 7.2246 7.2755 7.2850 7.3484 7.4246 7.7596 7.8062 7.9025 7.9696 8.1758 8.2058 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 0.0000 0.0000 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 = 0.2500-0.6130-0.5580 ( 9095 PWs) bands (ev): -6.2417 -6.2384 -6.0293 -6.0225 -5.9083 -5.9072 -5.8167 -5.8044 -3.8485 -3.8313 -3.8055 -3.7849 -3.7725 -3.7445 -3.7126 -3.6733 -3.1927 -3.1816 -3.1578 -3.1536 -3.1412 -3.1258 -3.0881 -3.0760 -3.0602 -3.0384 -3.0289 -3.0035 -2.1136 -2.1049 -2.0899 -2.0766 -2.0642 -2.0451 -2.0187 -1.9807 -1.7949 -1.7889 -1.7637 -1.7540 -1.7478 -1.7292 -1.7125 -1.6962 -1.6787 -1.6654 -1.6376 -1.6149 0.1412 0.2929 0.7037 0.7758 0.9661 1.0619 1.6400 1.7587 2.0039 2.2747 2.4877 2.7238 2.7660 2.8230 2.8662 2.9016 3.1427 3.1744 3.2803 3.4197 3.4627 3.5485 4.2119 4.2526 7.0318 7.1959 7.2916 7.3803 7.5506 7.5826 7.7311 7.7498 7.9286 8.0062 8.5768 8.6690 8.6730 8.7621 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 0.0000 0.0000 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 = 0.2500-0.3489 0.0000 ( 9098 PWs) bands (ev): -6.3704 -6.3695 -5.9011 -5.8962 -5.8776 -5.8744 -5.8305 -5.8172 -3.8567 -3.8414 -3.8371 -3.8019 -3.7324 -3.7089 -3.6915 -3.6605 -3.2244 -3.1842 -3.1712 -3.1493 -3.1349 -3.1171 -3.0746 -3.0571 -3.0274 -3.0087 -3.0032 -2.9662 -2.1155 -2.1079 -2.1079 -2.0768 -2.0325 -2.0072 -1.9961 -1.9724 -1.8122 -1.7774 -1.7590 -1.7360 -1.7316 -1.7257 -1.6755 -1.6631 -1.6503 -1.6279 -1.6229 -1.5981 -0.0397 0.0052 0.2565 0.3446 0.6012 0.6856 1.8359 2.1607 2.2862 2.2947 2.3710 2.4978 2.6191 2.6208 3.0150 3.0563 3.3223 3.3519 3.4557 3.4749 3.6250 3.8505 4.4392 4.4726 6.6977 6.8329 7.2574 7.3064 7.6029 7.6052 7.8014 7.8060 8.8722 8.9960 9.0214 9.0311 9.2863 9.3008 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 0.0000 0.0000 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 = 0.2500-0.3489 0.3434 ( 9097 PWs) bands (ev): -6.2772 -6.2763 -5.9701 -5.9630 -5.9308 -5.9250 -5.8151 -5.8011 -3.8554 -3.8352 -3.8306 -3.7955 -3.7633 -3.7104 -3.7085 -3.6611 -3.2197 -3.1834 -3.1705 -3.1499 -3.1391 -3.1105 -3.0894 -3.0728 -3.0368 -3.0288 -3.0167 -2.9774 -2.1159 -2.1085 -2.1016 -2.0769 -2.0550 -2.0207 -2.0110 -1.9706 -1.8167 -1.7827 -1.7621 -1.7394 -1.7375 -1.7202 -1.7018 -1.6854 -1.6669 -1.6628 -1.6293 -1.5958 0.0814 0.2082 0.5966 0.7286 0.8995 0.9201 1.9264 2.0022 2.0289 2.1588 2.1734 2.3598 2.4347 2.4680 2.5826 2.6152 3.3967 3.4539 3.6772 3.7095 3.7471 3.7521 3.9269 3.9397 7.2965 7.3534 7.5159 7.5273 7.6769 7.7059 8.0519 8.0750 8.3051 8.6164 9.0739 9.1522 9.7289 9.7683 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 0.0000 0.0000 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 = 0.2500-0.3489 0.6868 ( 9120 PWs) bands (ev): -6.1399 -6.1358 -6.0825 -6.0781 -5.9373 -5.9365 -5.8341 -5.8227 -3.8478 -3.8345 -3.7967 -3.7795 -3.7774 -3.7473 -3.7172 -3.6754 -3.1943 -3.1768 -3.1637 -3.1500 -3.1420 -3.1109 -3.0920 -3.0688 -3.0663 -3.0528 -3.0282 -3.0088 -2.1120 -2.1074 -2.0829 -2.0699 -2.0669 -2.0544 -2.0215 -1.9837 -1.8001 -1.7756 -1.7741 -1.7496 -1.7435 -1.7250 -1.7124 -1.6996 -1.6852 -1.6732 -1.6419 -1.6257 0.2273 0.3870 0.7994 0.8631 0.9931 1.0457 1.0722 1.1196 2.0987 2.4561 2.6596 2.7414 2.7920 2.9138 2.9560 3.0314 3.1035 3.1675 3.3200 3.3679 3.8584 3.8882 3.9337 3.9561 7.1140 7.1514 7.2778 7.3164 7.3948 7.5268 7.9471 7.9587 8.0295 8.3221 8.5796 8.5808 9.2843 9.3032 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 0.0000 0.0000 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 0.1698-0.4293 ( 9102 PWs) bands (ev): -6.2228 -6.2228 -6.0540 -6.0540 -5.8600 -5.8600 -5.8454 -5.8454 -3.8481 -3.8481 -3.8000 -3.8000 -3.7611 -3.7611 -3.6750 -3.6750 -3.2026 -3.2026 -3.1509 -3.1509 -3.1336 -3.1336 -3.0865 -3.0865 -3.0423 -3.0423 -2.9928 -2.9928 -2.1123 -2.1123 -2.0853 -2.0853 -2.0561 -2.0561 -1.9838 -1.9838 -1.8032 -1.8032 -1.7518 -1.7518 -1.7331 -1.7331 -1.7044 -1.7044 -1.6533 -1.6533 -1.6181 -1.6181 0.1364 0.1364 0.7271 0.7271 1.3306 1.3306 1.4862 1.4862 1.8687 1.8687 2.2276 2.2276 2.8411 2.8411 3.0095 3.0095 3.2236 3.2236 3.2954 3.2954 3.7528 3.7528 3.9289 3.9289 7.3637 7.3637 7.6882 7.6882 7.9628 7.9628 8.2210 8.2210 8.5470 8.5470 8.6439 8.6439 9.3997 9.3998 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 0.0000 0.0000 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 0.1698-0.0859 ( 9123 PWs) bands (ev): -6.2907 -6.2897 -5.9545 -5.9485 -5.8828 -5.8779 -5.8553 -5.8525 -3.8495 -3.8446 -3.8187 -3.7809 -3.7645 -3.7298 -3.6890 -3.6767 -3.2129 -3.1787 -3.1628 -3.1499 -3.1354 -3.1197 -3.0857 -3.0621 -3.0487 -3.0319 -3.0122 -2.9918 -2.1131 -2.1092 -2.0963 -2.0692 -2.0604 -2.0280 -1.9972 -1.9870 -1.8067 -1.7794 -1.7594 -1.7478 -1.7343 -1.7302 -1.6973 -1.6810 -1.6651 -1.6512 -1.6370 -1.6213 0.1313 0.1781 0.4604 0.5148 0.7248 0.7721 1.7378 1.7675 2.1571 2.2813 2.4478 2.4938 2.5866 2.7538 3.1343 3.1838 3.2647 3.2827 3.3395 3.4094 3.7956 3.8763 4.3586 4.3887 6.5103 6.5756 7.3265 7.3808 7.4347 7.4916 7.5797 7.6169 8.7699 8.8497 9.0167 9.0575 9.2944 9.4000 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 0.0000 0.0000 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 0.1698 0.2576 ( 9098 PWs) bands (ev): -6.2555 -6.2531 -6.0137 -6.0084 -5.8753 -5.8681 -5.8475 -5.8379 -3.8499 -3.8450 -3.8134 -3.7821 -3.7735 -3.7432 -3.6840 -3.6715 -3.2103 -3.1900 -3.1573 -3.1480 -3.1365 -3.1254 -3.0937 -3.0698 -3.0483 -3.0381 -3.0007 -2.9894 -2.1132 -2.1103 -2.0930 -2.0746 -2.0632 -2.0420 -1.9928 -1.9803 -1.8073 -1.7920 -1.7563 -1.7478 -1.7367 -1.7293 -1.7064 -1.6936 -1.6607 -1.6491 -1.6287 -1.6127 0.1017 0.1557 0.6368 0.6659 0.9571 1.0625 1.6234 1.7102 1.9050 2.0894 2.2334 2.4303 2.7143 2.9155 3.0629 3.1204 3.1831 3.2420 3.3994 3.4320 3.5377 3.6539 4.0842 4.2025 6.9901 7.1331 7.4947 7.6142 7.6914 7.7813 7.9400 8.1325 8.5866 8.6262 8.9436 8.9797 9.0571 9.1376 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 0.0000 0.0000 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 0.4339-0.2146 ( 9109 PWs) bands (ev): -6.1809 -6.1761 -6.0207 -6.0192 -5.9213 -5.9158 -5.8614 -5.8526 -3.8520 -3.8373 -3.8221 -3.7801 -3.7610 -3.7307 -3.6971 -3.6727 -3.2131 -3.1784 -3.1639 -3.1421 -3.1357 -3.1072 -3.0926 -3.0662 -3.0580 -3.0307 -3.0138 -2.9864 -2.1137 -2.1054 -2.0966 -2.0642 -2.0601 -2.0336 -2.0043 -1.9828 -1.8071 -1.7773 -1.7623 -1.7398 -1.7321 -1.7184 -1.7047 -1.6917 -1.6707 -1.6519 -1.6369 -1.6166 0.1007 0.1470 0.4443 0.4864 0.6867 0.7311 1.2139 1.3140 2.0367 2.3617 2.6599 2.8715 3.0516 3.0939 3.1565 3.2660 3.2926 3.3958 3.5823 3.6510 3.8020 3.8397 3.9039 3.9955 6.7992 6.9223 7.1528 7.2616 7.3286 7.4417 7.8288 8.0402 8.7936 8.8216 9.1834 9.2246 9.3973 9.4153 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 0.0000 0.0000 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 0.4339 0.1288 ( 9127 PWs) bands (ev): -6.1901 -6.1853 -6.0003 -5.9988 -5.9214 -5.9168 -5.8686 -5.8604 -3.8519 -3.8366 -3.8272 -3.7828 -3.7529 -3.7231 -3.6977 -3.6734 -3.2153 -3.1771 -3.1646 -3.1406 -3.1349 -3.1035 -3.0934 -3.0613 -3.0556 -3.0264 -3.0132 -2.9829 -2.1132 -2.1047 -2.0995 -2.0647 -2.0537 -2.0251 -2.0044 -1.9843 -1.8068 -1.7725 -1.7633 -1.7373 -1.7292 -1.7181 -1.6991 -1.6866 -1.6685 -1.6490 -1.6354 -1.6157 0.0667 0.1099 0.3394 0.3572 0.5507 0.6323 1.2431 1.3425 2.0478 2.3577 2.7990 2.9894 3.0987 3.1689 3.2561 3.3173 3.3572 3.4154 3.6489 3.6966 3.7839 3.8564 3.9892 4.0486 6.7968 6.9169 7.0100 7.0997 7.1619 7.2651 7.6055 7.7571 9.0991 9.1376 9.2355 9.2873 9.3853 9.3970 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 0.0000 0.0000 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 0.4339 0.4722 ( 9107 PWs) bands (ev): -6.2125 -6.2091 -6.0330 -6.0270 -5.9232 -5.9206 -5.8267 -5.8145 -3.8502 -3.8340 -3.8025 -3.7884 -3.7690 -3.7502 -3.7072 -3.6714 -3.1984 -3.1828 -3.1588 -3.1514 -3.1403 -3.1223 -3.0867 -3.0769 -3.0633 -3.0354 -3.0263 -3.0001 -2.1142 -2.1055 -2.0869 -2.0784 -2.0616 -2.0505 -2.0145 -1.9794 -1.8007 -1.7885 -1.7627 -1.7514 -1.7443 -1.7274 -1.7101 -1.6955 -1.6806 -1.6635 -1.6393 -1.6150 0.1558 0.2969 0.7295 0.8068 0.9940 1.0607 1.4010 1.5019 1.9786 2.2778 2.4558 2.7154 2.7865 2.8269 2.8875 2.9607 3.1861 3.2577 3.3226 3.4133 3.5030 3.5980 4.1892 4.2195 6.9787 7.1308 7.3482 7.4352 7.5718 7.7167 7.8354 7.9489 8.0752 8.1058 8.8648 8.9960 9.0127 9.0672 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 0.0000 0.0000 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 0.4339-0.9014 ( 9115 PWs) bands (ev): -6.2972 -6.2955 -6.0391 -6.0347 -5.8364 -5.8307 -5.8202 -5.8126 -3.8419 -3.8310 -3.8121 -3.7919 -3.7562 -3.7338 -3.7059 -3.6933 -3.1872 -3.1702 -3.1604 -3.1578 -3.1347 -3.1292 -3.0894 -3.0833 -3.0409 -3.0366 -3.0320 -3.0193 -2.1113 -2.1051 -2.0942 -2.0821 -2.0525 -2.0338 -2.0115 -1.9991 -1.7870 -1.7750 -1.7636 -1.7607 -1.7446 -1.7370 -1.7174 -1.7060 -1.6550 -1.6493 -1.6454 -1.6341 0.1949 0.2694 0.3342 0.3948 1.0723 1.1620 2.0364 2.1101 2.2999 2.4276 2.4930 2.5939 2.8175 2.8843 2.9569 2.9726 3.0218 3.0959 3.3525 3.4144 3.5845 3.7165 4.1010 4.1444 6.9605 7.0602 7.1966 7.2246 7.2755 7.2850 7.3484 7.4246 7.7596 7.8062 7.9025 7.9696 8.1758 8.2058 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 0.0000 0.0000 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 0.4339-0.5580 ( 9095 PWs) bands (ev): -6.2417 -6.2384 -6.0293 -6.0225 -5.9083 -5.9072 -5.8167 -5.8044 -3.8485 -3.8313 -3.8055 -3.7849 -3.7725 -3.7445 -3.7126 -3.6733 -3.1927 -3.1816 -3.1578 -3.1536 -3.1412 -3.1258 -3.0881 -3.0760 -3.0602 -3.0384 -3.0289 -3.0035 -2.1136 -2.1049 -2.0899 -2.0766 -2.0642 -2.0451 -2.0187 -1.9807 -1.7949 -1.7889 -1.7637 -1.7540 -1.7478 -1.7292 -1.7125 -1.6962 -1.6787 -1.6654 -1.6376 -1.6149 0.1412 0.2929 0.7037 0.7758 0.9661 1.0619 1.6400 1.7587 2.0039 2.2747 2.4877 2.7238 2.7660 2.8230 2.8662 2.9016 3.1427 3.1744 3.2803 3.4197 3.4627 3.5485 4.2119 4.2526 7.0318 7.1959 7.2916 7.3803 7.5506 7.5826 7.7311 7.7498 7.9286 8.0062 8.5768 8.6690 8.6730 8.7621 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 0.0000 0.0000 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 =-0.5000-0.3582-0.8585 ( 9158 PWs) bands (ev): -6.0705 -6.0705 -6.0628 -6.0628 -5.9168 -5.9168 -5.9157 -5.9157 -3.8442 -3.8442 -3.8047 -3.8047 -3.7236 -3.7236 -3.6966 -3.6966 -3.1981 -3.1981 -3.1422 -3.1422 -3.1187 -3.1187 -3.0761 -3.0761 -3.0426 -3.0426 -3.0014 -3.0014 -2.1095 -2.1095 -2.0789 -2.0789 -2.0302 -2.0302 -2.0053 -2.0053 -1.7881 -1.7881 -1.7435 -1.7435 -1.7158 -1.7158 -1.7030 -1.7030 -1.6578 -1.6578 -1.6327 -1.6327 0.0930 0.0930 0.0978 0.0978 0.7463 0.7463 0.9323 0.9323 2.2729 2.2729 2.5800 2.5800 3.5379 3.5379 3.5653 3.5653 3.7815 3.7815 3.7861 3.7861 4.0870 4.0870 4.0942 4.0942 6.2319 6.2319 6.2321 6.2321 7.4620 7.4620 7.6317 7.6317 9.5575 9.5575 9.5884 9.5884 9.6945 9.6945 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 0.0000 0.0000 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 =-0.5000-0.3582-0.5151 ( 9108 PWs) bands (ev): -6.0948 -6.0948 -6.0908 -6.0908 -5.8990 -5.8990 -5.8939 -5.8939 -3.8429 -3.8429 -3.7883 -3.7883 -3.7556 -3.7556 -3.6966 -3.6966 -3.1894 -3.1894 -3.1495 -3.1495 -3.1231 -3.1231 -3.0777 -3.0777 -3.0540 -3.0540 -3.0252 -3.0252 -2.1093 -2.1093 -2.0712 -2.0712 -2.0601 -2.0601 -2.0051 -2.0051 -1.7884 -1.7884 -1.7534 -1.7534 -1.7331 -1.7331 -1.7043 -1.7043 -1.6719 -1.6719 -1.6516 -1.6516 0.4855 0.4855 0.5582 0.5582 0.8097 0.8097 0.8790 0.8790 2.3616 2.3616 2.6795 2.6795 3.0596 3.0596 3.1999 3.1999 3.4056 3.4056 3.5064 3.5064 3.8772 3.8772 3.9066 3.9066 6.7312 6.7312 6.8470 6.8470 7.7976 7.7976 8.0705 8.0705 8.4572 8.4572 8.4960 8.4960 9.4364 9.4367 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 0.0000 0.0000 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 =-0.5000-0.3582-0.1717 ( 9082 PWs) bands (ev): -6.1788 -6.1788 -6.1763 -6.1763 -5.8184 -5.8184 -5.8137 -5.8137 -3.8309 -3.8309 -3.8031 -3.8031 -3.7452 -3.7452 -3.7075 -3.7075 -3.1675 -3.1675 -3.1599 -3.1599 -3.1301 -3.1301 -3.1036 -3.1036 -3.0394 -3.0394 -3.0317 -3.0317 -2.1058 -2.1058 -2.0920 -2.0920 -2.0420 -2.0420 -2.0118 -2.0118 -1.7737 -1.7737 -1.7642 -1.7642 -1.7458 -1.7458 -1.7234 -1.7234 -1.6492 -1.6492 -1.6441 -1.6441 0.2307 0.2307 0.2873 0.2873 1.6065 1.6065 1.6854 1.6854 2.5131 2.5131 2.6280 2.6280 2.8960 2.8960 2.9557 2.9557 3.2525 3.2525 3.3747 3.3747 3.6927 3.6927 3.7242 3.7242 7.1243 7.1243 7.1768 7.1768 7.2687 7.2687 7.3051 7.3051 7.5143 7.5143 7.5989 7.5989 8.1817 8.1817 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 0.0000 0.0000 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 5.0241 ev ! total energy = -563.12518120 Ry Harris-Foulkes estimate = -563.12518106 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -307.42147846 Ry hartree contribution = 208.54650842 Ry xc contribution = -154.47820797 Ry ewald contribution = -309.77200319 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ZnCdTe2.save init_run : 20.30s CPU 28.79s WALL ( 1 calls) electrons : 741.80s CPU 756.76s WALL ( 1 calls) Called by init_run: wfcinit : 14.55s CPU 15.65s WALL ( 1 calls) potinit : 0.64s CPU 2.14s WALL ( 1 calls) Called by electrons: c_bands : 557.83s CPU 569.18s WALL ( 13 calls) sum_band : 166.55s CPU 167.94s WALL ( 13 calls) v_of_rho : 1.17s CPU 2.09s WALL ( 13 calls) v_h : 0.10s CPU 0.15s WALL ( 13 calls) v_xc : 1.07s CPU 1.54s WALL ( 13 calls) newd : 16.03s CPU 16.36s WALL ( 13 calls) mix_rho : 0.72s CPU 1.86s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.92s WALL ( 1080 calls) cegterg : 543.21s CPU 554.30s WALL ( 520 calls) Called by sum_band: sum_band:bec : 3.63s CPU 3.73s WALL ( 520 calls) addusdens : 9.74s CPU 9.78s WALL ( 13 calls) Called by *egterg: h_psi : 355.90s CPU 361.02s WALL ( 2423 calls) s_psi : 20.86s CPU 20.97s WALL ( 2423 calls) g_psi : 0.46s CPU 0.50s WALL ( 1863 calls) cdiaghg : 111.16s CPU 111.27s WALL ( 2343 calls) cegterg:over : 29.36s CPU 29.12s WALL ( 1863 calls) cegterg:upda : 9.85s CPU 10.28s WALL ( 1863 calls) cegterg:last : 4.87s CPU 5.10s WALL ( 520 calls) Called by h_psi: h_psi:vloc : 309.92s CPU 313.41s WALL ( 2423 calls) h_psi:vnl : 45.56s CPU 46.98s WALL ( 2423 calls) add_vuspsi : 18.43s CPU 19.35s WALL ( 2423 calls) General routines calbec : 36.80s CPU 37.27s WALL ( 2943 calls) fft : 2.54s CPU 3.20s WALL ( 397 calls) ffts : 0.09s CPU 0.19s WALL ( 104 calls) fftw : 260.78s CPU 262.07s WALL ( 560800 calls) interpolate : 0.79s CPU 0.90s WALL ( 104 calls) Parallel routines fft_scatter : 134.02s CPU 134.00s WALL ( 561301 calls) PWSCF : 13m 1.55s CPU 14m 7.13s WALL This run was terminated on: 3:57:17 15Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=