Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:18:26 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 33 9 1197 938 143 Max 40 34 10 1202 957 148 Sum 2855 2427 693 86375 67973 10473 bravais-lattice index = 14 lattice parameter (alat) = 13.0939 a.u. unit-cell volume = 1667.0597 (a.u.)^3 number of atoms/cell = 10 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 = 211.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.093933 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.504034 celldm(5)= -0.346092 celldm(6)= -0.149873 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.149873 0.988705 0.000000 ) a(3) = ( -0.346092 -0.562255 0.751059 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.151585 0.574285 ) b(2) = ( 0.000000 1.011424 0.757168 ) b(3) = ( 0.000000 0.000000 1.331454 ) PseudoPot. # 1 for S read from file: /users/gautes/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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Tl 13.00 204.38330 Tl( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 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 0.2662907), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5325814), wk = 0.0250000 k( 4) = ( 0.0000000 0.2528559 0.1892921), wk = 0.0250000 k( 5) = ( 0.0000000 0.2528559 0.4555828), wk = 0.0250000 k( 6) = ( 0.0000000 0.2528559 0.7218735), wk = 0.0250000 k( 7) = ( 0.0000000 0.2528559 -0.3432893), wk = 0.0250000 k( 8) = ( 0.0000000 0.2528559 -0.0769986), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5057119 -0.3785842), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5057119 -0.1122935), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5057119 0.1539972), wk = 0.0250000 k( 12) = ( 0.2500000 0.0378963 0.1435713), wk = 0.0250000 k( 13) = ( 0.2500000 0.0378963 0.4098620), wk = 0.0250000 k( 14) = ( 0.2500000 0.0378963 0.6761527), wk = 0.0250000 k( 15) = ( 0.2500000 0.0378963 -0.3890101), wk = 0.0250000 k( 16) = ( 0.2500000 0.0378963 -0.1227194), wk = 0.0250000 k( 17) = ( 0.2500000 0.2907523 0.3328634), wk = 0.0250000 k( 18) = ( 0.2500000 0.2907523 0.5991541), wk = 0.0250000 k( 19) = ( 0.2500000 0.2907523 0.8654448), wk = 0.0250000 k( 20) = ( 0.2500000 0.2907523 -0.1997180), wk = 0.0250000 k( 21) = ( 0.2500000 0.2907523 0.0665727), wk = 0.0250000 k( 22) = ( 0.2500000 -0.4678156 -0.2350129), wk = 0.0250000 k( 23) = ( 0.2500000 -0.4678156 0.0312778), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4678156 0.2975685), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4678156 -0.7675943), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4678156 -0.5013036), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2149596 -0.0457208), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2149596 0.2205699), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2149596 0.4868606), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2149596 -0.5783022), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2149596 -0.3120115), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0757926 -0.2871426), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0757926 -0.0208519), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0757926 0.2454388), wk = 0.0250000 k( 35) = ( -0.5000000 0.1770633 -0.0978505), wk = 0.0250000 k( 36) = ( -0.5000000 0.1770633 0.1684402), wk = 0.0250000 k( 37) = ( -0.5000000 0.1770633 0.4347309), wk = 0.0250000 k( 38) = ( -0.5000000 0.1770633 -0.6304319), wk = 0.0250000 k( 39) = ( -0.5000000 0.1770633 -0.3641412), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5815045 -0.6657268), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5815045 -0.3994361), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5815045 -0.1331454), 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 = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 86375 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 67973 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 252, 86) NL pseudopotentials 0.65 Mb ( 126, 340) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1202) G-vector shells 0.01 Mb ( 1163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 252, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.89 Mb ( 340, 2, 86) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 71.99552, renormalised to 72.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 57.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 2.7 total cpu time spent up to now is 49.1 secs total energy = -386.71624755 Ry Harris-Foulkes estimate = -386.98997233 Ry estimated scf accuracy < 0.43295457 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 3.6 total cpu time spent up to now is 72.4 secs total energy = -386.75140212 Ry Harris-Foulkes estimate = -386.92554833 Ry estimated scf accuracy < 0.35252676 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 5.6 negative rho (up, down): 9.495E-04 0.000E+00 total cpu time spent up to now is 104.8 secs total energy = -370.97700570 Ry Harris-Foulkes estimate = -389.85026104 Ry estimated scf accuracy < 18196.04009098 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 8.7 total cpu time spent up to now is 136.3 secs total energy = -386.79623957 Ry Harris-Foulkes estimate = -386.75999844 Ry estimated scf accuracy < 0.06826052 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-05, avg # of iterations = 4.9 total cpu time spent up to now is 160.3 secs total energy = -386.84780256 Ry Harris-Foulkes estimate = -386.81533499 Ry estimated scf accuracy < 0.01959415 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 3.3 total cpu time spent up to now is 182.0 secs total energy = -386.82724093 Ry Harris-Foulkes estimate = -386.87453625 Ry estimated scf accuracy < 2.84184042 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 201.7 secs total energy = -386.85506357 Ry Harris-Foulkes estimate = -386.85489558 Ry estimated scf accuracy < 0.02201772 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 1.0 total cpu time spent up to now is 215.9 secs total energy = -386.85516685 Ry Harris-Foulkes estimate = -386.85519258 Ry estimated scf accuracy < 0.02122186 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 2.0 total cpu time spent up to now is 232.1 secs total energy = -386.85467582 Ry Harris-Foulkes estimate = -386.85576598 Ry estimated scf accuracy < 0.07383855 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 2.0 total cpu time spent up to now is 248.5 secs total energy = -386.85518928 Ry Harris-Foulkes estimate = -386.85521224 Ry estimated scf accuracy < 0.01769985 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 1.0 total cpu time spent up to now is 262.6 secs total energy = -386.85517853 Ry Harris-Foulkes estimate = -386.85519182 Ry estimated scf accuracy < 0.01537989 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 277.4 secs total energy = -386.85486886 Ry Harris-Foulkes estimate = -386.85517925 Ry estimated scf accuracy < 0.01409980 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 1.8 total cpu time spent up to now is 293.5 secs total energy = -386.85503123 Ry Harris-Foulkes estimate = -386.85504185 Ry estimated scf accuracy < 0.00024671 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 2.5 total cpu time spent up to now is 309.6 secs total energy = -386.85503721 Ry Harris-Foulkes estimate = -386.85503859 Ry estimated scf accuracy < 0.00002340 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 326.9 secs total energy = -386.85503858 Ry Harris-Foulkes estimate = -386.85503953 Ry estimated scf accuracy < 0.00000586 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-09, avg # of iterations = 1.7 total cpu time spent up to now is 342.8 secs total energy = -386.85503881 Ry Harris-Foulkes estimate = -386.85503893 Ry estimated scf accuracy < 0.00000279 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 359.4 secs total energy = -386.85503889 Ry Harris-Foulkes estimate = -386.85503890 Ry estimated scf accuracy < 0.00000020 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 3.0 total cpu time spent up to now is 380.0 secs total energy = -386.85503892 Ry Harris-Foulkes estimate = -386.85503894 Ry estimated scf accuracy < 0.00000012 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 1.2 total cpu time spent up to now is 395.1 secs total energy = -386.85503892 Ry Harris-Foulkes estimate = -386.85503892 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 412.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8437 PWs) bands (ev): -11.2377 -11.2377 -9.4475 -9.4475 -7.9295 -7.9295 -7.7414 -7.7414 -7.1557 -7.1557 -7.1105 -7.1105 -6.2459 -6.2459 -6.2068 -6.2068 -6.1701 -6.1701 -6.1621 -6.1621 -4.1330 -4.1330 -4.0983 -4.0983 -4.0132 -4.0132 -4.0082 -4.0082 -3.9926 -3.9926 -3.9889 -3.9889 -3.6560 -3.6560 -2.9558 -2.9558 -1.2241 -1.2241 -0.1957 -0.1957 -0.0621 -0.0621 0.5182 0.5182 0.8811 0.8811 0.8839 0.8839 1.2751 1.2751 1.8435 1.8435 2.0374 2.0374 2.5011 2.5011 3.2187 3.2187 3.4889 3.4889 3.5068 3.5068 4.2267 4.2267 4.5443 4.5443 4.6734 4.6734 4.7118 4.7118 4.7392 4.7392 6.7345 6.7345 7.3546 7.3546 7.4883 7.4883 8.7123 8.7123 8.7484 8.7485 8.9023 8.9023 9.3878 9.3896 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 0.2663 ( 8480 PWs) bands (ev): -11.2199 -11.2199 -9.4556 -9.4556 -7.9515 -7.9515 -7.7291 -7.7291 -7.1685 -7.1685 -7.1644 -7.1644 -6.2431 -6.2431 -6.2089 -6.2089 -6.1853 -6.1853 -6.1732 -6.1732 -4.1075 -4.1075 -4.0886 -4.0886 -4.0221 -4.0221 -4.0143 -4.0143 -4.0083 -4.0083 -3.9961 -3.9961 -3.5935 -3.5935 -2.7379 -2.7379 -1.1563 -1.1563 -0.3062 -0.3062 -0.0821 -0.0821 0.5460 0.5460 0.6012 0.6012 0.8886 0.8886 1.1429 1.1429 1.7618 1.7618 2.2879 2.2879 2.9913 2.9913 3.2565 3.2565 3.4102 3.4102 3.5291 3.5291 3.9926 3.9926 4.3469 4.3469 4.4528 4.4528 4.5120 4.5120 4.6913 4.6913 6.9603 6.9603 7.6641 7.6641 7.8318 7.8318 8.6136 8.6136 8.7884 8.7884 8.9952 8.9952 9.4752 9.4752 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 0.5326 ( 8490 PWs) bands (ev): -11.1904 -11.1904 -9.4686 -9.4686 -7.9702 -7.9702 -7.7419 -7.7419 -7.2372 -7.2372 -7.1822 -7.1822 -6.2343 -6.2343 -6.2177 -6.2177 -6.2048 -6.2048 -6.1934 -6.1934 -4.0872 -4.0872 -4.0612 -4.0612 -4.0397 -4.0397 -4.0335 -4.0335 -4.0256 -4.0256 -4.0106 -4.0106 -3.4646 -3.4646 -2.3321 -2.3321 -1.0514 -1.0514 -0.4043 -0.4043 -0.1676 -0.1676 0.2848 0.2848 0.5639 0.5639 0.7335 0.7335 0.9325 0.9325 1.7607 1.7607 2.5885 2.5885 3.2777 3.2777 3.4265 3.4265 3.5062 3.5062 3.5708 3.5708 3.9098 3.9098 4.0525 4.0525 4.1988 4.1988 4.3783 4.3783 4.5740 4.5740 7.2643 7.2643 7.8051 7.8051 7.9908 7.9908 8.1984 8.1984 8.9322 8.9322 9.2877 9.2877 9.5599 9.5600 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 0.2529 0.1893 ( 8488 PWs) bands (ev): -11.2111 -11.2111 -9.4702 -9.4702 -7.9292 -7.9292 -7.7309 -7.7309 -7.1971 -7.1971 -7.1698 -7.1698 -6.2468 -6.2468 -6.2078 -6.2078 -6.1864 -6.1864 -6.1772 -6.1772 -4.1071 -4.1071 -4.0834 -4.0834 -4.0221 -4.0221 -4.0174 -4.0174 -4.0051 -4.0051 -3.9968 -3.9968 -3.6587 -3.6587 -2.5703 -2.5703 -1.1657 -1.1657 -0.3554 -0.3554 -0.0306 -0.0306 0.4710 0.4710 0.7662 0.7662 0.8696 0.8696 1.0374 1.0374 1.7263 1.7263 2.5401 2.5401 2.6889 2.6889 3.1925 3.1925 3.2983 3.2983 3.4964 3.4964 4.2188 4.2188 4.3113 4.3113 4.4480 4.4480 4.6098 4.6098 4.6752 4.6752 6.8925 6.8925 7.8089 7.8089 8.0221 8.0221 8.3439 8.3439 8.6436 8.6436 9.1782 9.1782 9.2536 9.2536 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 0.2529 0.4556 ( 8498 PWs) bands (ev): -11.1888 -11.1888 -9.4786 -9.4786 -7.9427 -7.9427 -7.7296 -7.7296 -7.2506 -7.2506 -7.2014 -7.2014 -6.2429 -6.2429 -6.2144 -6.2144 -6.1992 -6.1992 -6.1922 -6.1922 -4.0960 -4.0960 -4.0698 -4.0698 -4.0350 -4.0350 -4.0248 -4.0248 -4.0143 -4.0143 -4.0072 -4.0072 -3.5385 -3.5385 -2.2663 -2.2663 -1.0920 -1.0920 -0.4062 -0.4062 -0.0727 -0.0727 0.4043 0.4043 0.5187 0.5187 0.7019 0.7019 0.8927 0.8927 1.7762 1.7762 2.6722 2.6722 3.0088 3.0088 3.2683 3.2683 3.4654 3.4654 3.7133 3.7133 3.9360 3.9360 4.0472 4.0472 4.3018 4.3018 4.4074 4.4074 4.6687 4.6687 7.1593 7.1593 7.8221 7.8221 7.9937 7.9937 8.2860 8.2860 8.8810 8.8810 9.1996 9.1996 9.3349 9.3350 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 0.2529 0.7219 ( 8508 PWs) bands (ev): -11.1809 -11.1809 -9.4934 -9.4934 -7.9714 -7.9714 -7.7428 -7.7428 -7.2334 -7.2334 -7.1597 -7.1597 -6.2303 -6.2303 -6.2219 -6.2219 -6.2028 -6.2028 -6.1973 -6.1973 -4.0812 -4.0812 -4.0610 -4.0610 -4.0403 -4.0403 -4.0328 -4.0328 -4.0207 -4.0207 -4.0143 -4.0143 -3.5543 -3.5543 -2.1968 -2.1968 -1.0477 -1.0477 -0.3915 -0.3915 -0.2212 -0.2212 0.3218 0.3218 0.5638 0.5638 0.6204 0.6204 0.9143 0.9143 1.7733 1.7733 2.7861 2.7861 3.1742 3.1742 3.3549 3.3549 3.4629 3.4629 3.6381 3.6381 3.7905 3.7905 4.1036 4.1036 4.1498 4.1498 4.4599 4.4599 4.6943 4.6943 7.1851 7.1851 7.8213 7.8213 8.1209 8.1209 8.3411 8.3411 8.8658 8.8658 9.1093 9.1093 9.4707 9.4708 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 0.2529-0.3433 ( 8498 PWs) bands (ev): -11.1983 -11.1983 -9.4960 -9.4960 -7.9729 -7.9729 -7.7389 -7.7389 -7.1569 -7.1569 -7.1300 -7.1300 -6.2349 -6.2349 -6.2155 -6.2155 -6.1919 -6.1919 -6.1821 -6.1821 -4.0897 -4.0897 -4.0710 -4.0710 -4.0336 -4.0336 -4.0250 -4.0250 -4.0141 -4.0141 -4.0030 -4.0030 -3.6746 -3.6746 -2.5085 -2.5085 -1.0745 -1.0745 -0.3702 -0.3702 -0.0542 -0.0542 0.3185 0.3185 0.5344 0.5344 0.9026 0.9026 1.0250 1.0250 1.7629 1.7629 2.3454 2.3454 3.0937 3.0937 3.3357 3.3357 3.4983 3.4983 3.6672 3.6672 4.0193 4.0193 4.0843 4.0843 4.2998 4.2998 4.5982 4.5982 4.7818 4.7818 6.9030 6.9030 7.9204 7.9204 8.0805 8.0805 8.3088 8.3088 8.6965 8.6965 9.0786 9.0786 9.3607 9.3607 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 0.2529-0.0770 ( 8472 PWs) bands (ev): -11.2169 -11.2169 -9.4807 -9.4807 -7.9479 -7.9479 -7.7388 -7.7388 -7.1533 -7.1533 -7.1075 -7.1075 -6.2433 -6.2433 -6.2074 -6.2074 -6.1800 -6.1800 -6.1712 -6.1712 -4.1141 -4.1141 -4.0869 -4.0869 -4.0207 -4.0207 -4.0128 -4.0128 -4.0050 -4.0050 -3.9948 -3.9948 -3.7330 -3.7330 -2.6989 -2.6989 -1.1639 -1.1639 -0.2601 -0.2601 -0.0459 -0.0459 0.3173 0.3173 0.7332 0.7332 1.0597 1.0597 1.1384 1.1384 1.8063 1.8063 2.0531 2.0531 2.9378 2.9378 3.1545 3.1545 3.3546 3.3546 3.5554 3.5554 4.2740 4.2740 4.3192 4.3192 4.4300 4.4300 4.6941 4.6941 4.8862 4.8862 6.7372 6.7372 7.6390 7.6390 7.8485 7.8485 8.4539 8.4539 8.7516 8.7516 8.9747 8.9747 9.1804 9.1804 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 = 0.0000-0.5057-0.3786 ( 8504 PWs) bands (ev): -11.1835 -11.1835 -9.4942 -9.4942 -7.9290 -7.9290 -7.7201 -7.7201 -7.2358 -7.2358 -7.2285 -7.2285 -6.2477 -6.2477 -6.2170 -6.2170 -6.1980 -6.1980 -6.1877 -6.1877 -4.1047 -4.1047 -4.0650 -4.0650 -4.0342 -4.0342 -4.0279 -4.0279 -4.0087 -4.0087 -3.9964 -3.9964 -3.6101 -3.6101 -2.1734 -2.1734 -1.1166 -1.1166 -0.2733 -0.2733 -0.1980 -0.1980 0.2840 0.2840 0.7426 0.7426 0.7794 0.7794 0.8648 0.8648 1.6730 1.6730 2.5450 2.5450 2.9971 2.9971 3.0612 3.0612 3.4504 3.4504 3.7280 3.7280 3.7486 3.7486 4.4210 4.4210 4.4282 4.4282 4.4991 4.4991 4.7842 4.7842 7.0573 7.0573 7.7743 7.7743 7.8199 7.8199 8.2007 8.2007 8.7536 8.7537 9.0213 9.0213 9.1147 9.1147 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 = 0.0000-0.5057-0.1123 ( 8504 PWs) bands (ev): -11.1857 -11.1857 -9.5034 -9.5034 -7.9431 -7.9431 -7.7384 -7.7384 -7.2219 -7.2219 -7.1575 -7.1575 -6.2429 -6.2429 -6.2140 -6.2140 -6.1950 -6.1950 -6.1895 -6.1895 -4.0967 -4.0967 -4.0644 -4.0644 -4.0332 -4.0332 -4.0215 -4.0215 -4.0107 -4.0107 -4.0036 -4.0036 -3.6766 -3.6766 -2.2447 -2.2447 -1.1031 -1.1031 -0.4056 -0.4056 -0.1106 -0.1106 0.4240 0.4240 0.5888 0.5888 0.8382 0.8382 0.8885 0.8885 1.6733 1.6733 2.5928 2.5928 2.9949 2.9949 3.1551 3.1551 3.4095 3.4095 3.7269 3.7269 3.9733 3.9733 4.1611 4.1611 4.3435 4.3435 4.4961 4.4961 4.8227 4.8227 6.9844 6.9844 7.8499 7.8499 8.1688 8.1688 8.2410 8.2410 8.6290 8.6290 9.1549 9.1550 9.4170 9.4170 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 = 0.0000-0.5057 0.1540 ( 8500 PWs) bands (ev): -11.1887 -11.1887 -9.5221 -9.5221 -7.9485 -7.9485 -7.7646 -7.7646 -7.1516 -7.1516 -7.1084 -7.1084 -6.2326 -6.2326 -6.2201 -6.2201 -6.1886 -6.1886 -6.1862 -6.1862 -4.0828 -4.0828 -4.0693 -4.0693 -4.0354 -4.0354 -4.0292 -4.0292 -4.0062 -4.0062 -4.0020 -4.0020 -3.7534 -3.7534 -2.4221 -2.4221 -1.0289 -1.0289 -0.4491 -0.4491 0.1243 0.1243 0.2414 0.2414 0.6482 0.6482 0.8446 0.8446 0.8643 0.8643 1.5684 1.5684 2.5628 2.5628 2.8330 2.8330 3.3429 3.3429 3.4931 3.4931 3.8999 3.8999 4.0116 4.0116 4.2178 4.2178 4.2781 4.2781 4.6254 4.6254 4.9232 4.9232 6.7307 6.7307 7.7757 7.7757 7.9441 7.9441 8.2247 8.2247 8.7637 8.7637 9.1795 9.1795 9.3037 9.3037 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 0.0379 0.1436 ( 8466 PWs) bands (ev): -11.2140 -11.2140 -9.4852 -9.4852 -7.9551 -7.9551 -7.7385 -7.7385 -7.1436 -7.1436 -7.1104 -7.1104 -6.2417 -6.2417 -6.2087 -6.2087 -6.1817 -6.1817 -6.1724 -6.1724 -4.1107 -4.1107 -4.0840 -4.0840 -4.0225 -4.0225 -4.0143 -4.0143 -4.0072 -4.0072 -3.9956 -3.9956 -3.7302 -3.7302 -2.6815 -2.6815 -1.1446 -1.1446 -0.2874 -0.2874 -0.0121 -0.0121 0.3058 0.3058 0.6541 0.6541 1.0530 1.0530 1.1291 1.1291 1.8022 1.8022 2.0674 2.0674 3.0503 3.0503 3.1425 3.1425 3.3763 3.3763 3.5742 3.5742 4.2252 4.2252 4.2657 4.2657 4.4216 4.4216 4.6992 4.6992 4.8922 4.8922 6.7408 6.7408 7.6459 7.6459 7.9168 7.9168 8.4394 8.4394 8.7336 8.7336 8.9637 8.9637 9.1801 9.1801 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 0.0379 0.4099 ( 8489 PWs) bands (ev): -11.1925 -11.1925 -9.4973 -9.4973 -7.9758 -7.9758 -7.7404 -7.7404 -7.1775 -7.1775 -7.1332 -7.1332 -6.2321 -6.2321 -6.2186 -6.2186 -6.1956 -6.1956 -6.1865 -6.1865 -4.0838 -4.0838 -4.0660 -4.0660 -4.0381 -4.0381 -4.0283 -4.0283 -4.0165 -4.0165 -4.0065 -4.0065 -3.6445 -3.6445 -2.4231 -2.4231 -1.0574 -1.0574 -0.3863 -0.3863 -0.1015 -0.1015 0.2959 0.2959 0.5630 0.5630 0.8272 0.8272 0.9831 0.9831 1.7615 1.7615 2.4626 2.4626 3.1111 3.1111 3.3731 3.3731 3.4863 3.4863 3.7364 3.7364 3.9515 3.9515 4.0276 4.0276 4.2578 4.2578 4.5450 4.5450 4.7347 4.7347 6.9848 6.9848 7.9604 7.9604 8.1468 8.1468 8.2939 8.2939 8.6966 8.6966 9.1070 9.1070 9.4698 9.4699 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 0.0379 0.6762 ( 8507 PWs) bands (ev): -11.1803 -11.1803 -9.4901 -9.4901 -7.9655 -7.9655 -7.7410 -7.7410 -7.2460 -7.2460 -7.1716 -7.1716 -6.2340 -6.2340 -6.2193 -6.2193 -6.2035 -6.2035 -6.1984 -6.1984 -4.0844 -4.0844 -4.0627 -4.0627 -4.0393 -4.0393 -4.0314 -4.0314 -4.0196 -4.0196 -4.0148 -4.0148 -3.5348 -3.5348 -2.1664 -2.1664 -1.0550 -1.0550 -0.3890 -0.3890 -0.2185 -0.2185 0.3483 0.3483 0.5347 0.5347 0.5930 0.5930 0.9090 0.9090 1.7793 1.7793 2.8273 2.8273 3.1094 3.1094 3.4001 3.4001 3.4636 3.4636 3.6141 3.6141 3.7837 3.7837 4.0603 4.0603 4.2006 4.2006 4.4375 4.4375 4.6987 4.6987 7.2166 7.2166 7.7797 7.7797 8.0581 8.0581 8.3205 8.3205 8.9297 8.9297 9.1390 9.1391 9.4473 9.4474 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 0.0379-0.3890 ( 8502 PWs) bands (ev): -11.1943 -11.1943 -9.4752 -9.4752 -7.9363 -7.9363 -7.7269 -7.7269 -7.2384 -7.2384 -7.2059 -7.2059 -6.2447 -6.2447 -6.2127 -6.2127 -6.1964 -6.1964 -6.1885 -6.1885 -4.0993 -4.0993 -4.0726 -4.0726 -4.0319 -4.0319 -4.0231 -4.0231 -4.0119 -4.0119 -4.0039 -4.0039 -3.5610 -3.5610 -2.3414 -2.3414 -1.1098 -1.1098 -0.4070 -0.4070 -0.0345 -0.0345 0.4419 0.4419 0.5570 0.5570 0.7593 0.7593 0.8957 0.8957 1.7628 1.7628 2.6288 2.6288 2.9527 2.9527 3.2469 3.2469 3.4243 3.4243 3.6339 3.6339 3.9966 3.9966 4.1504 4.1504 4.3233 4.3233 4.4473 4.4473 4.6546 4.6546 7.0953 7.0953 7.8696 7.8696 8.0330 8.0330 8.2885 8.2885 8.7856 8.7856 9.1447 9.1447 9.3733 9.3733 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 0.0379-0.1227 ( 8481 PWs) bands (ev): -11.2151 -11.2151 -9.4711 -9.4711 -7.9313 -7.9313 -7.7342 -7.7342 -7.1876 -7.1876 -7.1456 -7.1456 -6.2465 -6.2465 -6.2068 -6.2068 -6.1833 -6.1833 -6.1744 -6.1744 -4.1097 -4.1097 -4.0868 -4.0868 -4.0203 -4.0203 -4.0152 -4.0152 -4.0036 -4.0036 -3.9957 -3.9957 -3.6887 -3.6887 -2.6282 -2.6282 -1.1771 -1.1771 -0.3173 -0.3173 -0.0519 -0.0519 0.4348 0.4348 0.8138 0.8138 0.9247 0.9247 1.0855 1.0855 1.7304 1.7304 2.3947 2.3947 2.7088 2.7088 3.1744 3.1744 3.3009 3.3009 3.5032 3.5032 4.2853 4.2853 4.3322 4.3322 4.4536 4.4536 4.6231 4.6231 4.7431 4.7431 6.8396 6.8396 7.7638 7.7638 7.9107 7.9107 8.3889 8.3889 8.6848 8.6848 9.1070 9.1070 9.2899 9.2900 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 0.2908 0.3329 ( 8503 PWs) bands (ev): -11.1866 -11.1866 -9.5081 -9.5081 -7.9465 -7.9465 -7.7461 -7.7461 -7.2066 -7.2066 -7.1378 -7.1378 -6.2406 -6.2406 -6.2140 -6.2140 -6.1936 -6.1936 -6.1893 -6.1893 -4.0929 -4.0929 -4.0652 -4.0652 -4.0330 -4.0330 -4.0203 -4.0203 -4.0116 -4.0116 -4.0048 -4.0048 -3.7016 -3.7016 -2.2878 -2.2878 -1.0883 -1.0883 -0.4230 -0.4230 -0.0704 -0.0704 0.3855 0.3855 0.6072 0.6072 0.8479 0.8479 0.8920 0.8920 1.6592 1.6592 2.5817 2.5817 2.9826 2.9826 3.1783 3.1783 3.4364 3.4364 3.7886 3.7886 4.0305 4.0305 4.0882 4.0882 4.3126 4.3126 4.5088 4.5088 4.8433 4.8433 6.9312 6.9312 7.8538 7.8538 8.1952 8.1952 8.2888 8.2888 8.6036 8.6036 9.1612 9.1612 9.4814 9.4815 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 0.2908 0.5992 ( 8506 PWs) bands (ev): -11.1817 -11.1817 -9.4933 -9.4933 -7.9669 -7.9669 -7.7164 -7.7164 -7.2391 -7.2391 -7.1927 -7.1927 -6.2279 -6.2279 -6.2184 -6.2184 -6.2015 -6.2015 -6.1986 -6.1986 -4.0728 -4.0728 -4.0544 -4.0544 -4.0401 -4.0401 -4.0374 -4.0374 -4.0173 -4.0173 -4.0121 -4.0121 -3.6117 -3.6117 -2.1486 -2.1486 -1.1105 -1.1105 -0.1922 -0.1922 -0.1419 -0.1419 0.3234 0.3234 0.4327 0.4327 0.6000 0.6000 0.8614 0.8614 1.7126 1.7126 3.1225 3.1225 3.1526 3.1526 3.2867 3.2867 3.3598 3.3598 3.5505 3.5505 3.7026 3.7026 3.9792 3.9792 4.2053 4.2053 4.3033 4.3033 4.8707 4.8707 7.2620 7.2620 7.9434 7.9434 8.0606 8.0606 8.4414 8.4414 9.0410 9.0410 9.3566 9.3567 9.5448 9.5449 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 0.2908 0.8654 ( 8504 PWs) bands (ev): -11.1835 -11.1835 -9.4995 -9.4995 -7.9573 -7.9573 -7.7284 -7.7284 -7.2206 -7.2206 -7.1792 -7.1792 -6.2341 -6.2341 -6.2168 -6.2168 -6.1975 -6.1975 -6.1947 -6.1947 -4.0813 -4.0813 -4.0611 -4.0611 -4.0371 -4.0371 -4.0275 -4.0275 -4.0156 -4.0156 -4.0089 -4.0089 -3.6437 -3.6437 -2.2103 -2.2103 -1.0946 -1.0946 -0.2706 -0.2706 -0.1442 -0.1442 0.3420 0.3420 0.5107 0.5107 0.7247 0.7247 0.8509 0.8509 1.6914 1.6914 2.8588 2.8588 3.0384 3.0384 3.2566 3.2566 3.4019 3.4019 3.6987 3.6987 3.9165 3.9165 3.9875 3.9875 4.2278 4.2278 4.3889 4.3889 4.8519 4.8519 7.1036 7.1036 7.9371 7.9371 8.1506 8.1506 8.3550 8.3550 8.7756 8.7756 9.2701 9.2701 9.4897 9.4898 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 0.2908-0.1997 ( 8496 PWs) bands (ev): -11.1898 -11.1898 -9.5152 -9.5152 -7.9416 -7.9416 -7.7619 -7.7619 -7.1973 -7.1973 -7.0868 -7.0868 -6.2451 -6.2451 -6.2103 -6.2103 -6.1905 -6.1905 -6.1852 -6.1852 -4.1025 -4.1025 -4.0681 -4.0681 -4.0285 -4.0285 -4.0187 -4.0187 -4.0066 -4.0066 -4.0016 -4.0016 -3.7654 -3.7654 -2.3456 -2.3456 -1.1012 -1.1012 -0.5305 -0.5305 0.0171 0.0171 0.3475 0.3475 0.7150 0.7150 0.9428 0.9428 0.9978 0.9978 1.6467 1.6467 2.3489 2.3489 2.9910 2.9910 3.0997 3.0997 3.3686 3.3686 3.7819 3.7819 4.1286 4.1286 4.2451 4.2451 4.3948 4.3948 4.5883 4.5883 4.8786 4.8786 6.8151 6.8151 7.7666 7.7666 8.0817 8.0817 8.2732 8.2732 8.5945 8.5945 9.0992 9.0992 9.3243 9.3247 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 0.2908 0.0666 ( 8491 PWs) bands (ev): -11.1918 -11.1918 -9.5189 -9.5189 -7.9413 -7.9413 -7.7708 -7.7708 -7.1914 -7.1914 -7.0530 -7.0530 -6.2474 -6.2474 -6.2075 -6.2075 -6.1891 -6.1891 -6.1831 -6.1831 -4.1079 -4.1079 -4.0703 -4.0703 -4.0254 -4.0254 -4.0189 -4.0189 -4.0051 -4.0051 -3.9990 -3.9990 -3.8065 -3.8065 -2.3739 -2.3739 -1.1183 -1.1183 -0.5775 -0.5775 0.1124 0.1124 0.2475 0.2475 0.7925 0.7925 0.9851 0.9851 1.1089 1.1089 1.6580 1.6580 2.1945 2.1945 3.0125 3.0125 3.0449 3.0449 3.2955 3.2955 3.7892 3.7892 4.1188 4.1188 4.3881 4.3881 4.4467 4.4467 4.6107 4.6107 4.9318 4.9318 6.7548 6.7548 7.7437 7.7437 8.0398 8.0398 8.1917 8.1917 8.5520 8.5520 9.0743 9.0743 9.1913 9.1913 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 = 0.2500-0.4678-0.2350 ( 8494 PWs) bands (ev): -11.1844 -11.1844 -9.4824 -9.4824 -7.9503 -7.9503 -7.7336 -7.7336 -7.2556 -7.2556 -7.1936 -7.1936 -6.2404 -6.2404 -6.2158 -6.2158 -6.2015 -6.2015 -6.1955 -6.1955 -4.0923 -4.0923 -4.0672 -4.0672 -4.0373 -4.0373 -4.0267 -4.0267 -4.0165 -4.0165 -4.0106 -4.0106 -3.5261 -3.5261 -2.2059 -2.2059 -1.0771 -1.0771 -0.4007 -0.4007 -0.1276 -0.1276 0.3810 0.3810 0.5045 0.5045 0.6426 0.6426 0.8994 0.8994 1.7832 1.7832 2.7350 2.7350 3.0448 3.0448 3.3105 3.3105 3.4833 3.4833 3.7211 3.7211 3.8879 3.8879 3.9865 3.9865 4.2781 4.2781 4.3979 4.3979 4.6835 4.6835 7.2048 7.2048 7.7778 7.7778 7.9840 7.9840 8.2888 8.2888 8.9425 8.9425 9.2080 9.2080 9.3728 9.3731 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 = 0.2500-0.4678 0.0313 ( 8496 PWs) bands (ev): -11.1890 -11.1890 -9.4891 -9.4891 -7.9719 -7.9719 -7.7358 -7.7358 -7.2077 -7.2077 -7.1621 -7.1621 -6.2309 -6.2309 -6.2191 -6.2191 -6.1997 -6.1997 -6.1914 -6.1914 -4.0801 -4.0801 -4.0619 -4.0619 -4.0398 -4.0398 -4.0311 -4.0311 -4.0198 -4.0198 -4.0104 -4.0104 -3.5904 -3.5904 -2.3272 -2.3272 -1.0681 -1.0681 -0.2923 -0.2923 -0.2191 -0.2191 0.3124 0.3124 0.6035 0.6035 0.7025 0.7025 0.9294 0.9294 1.7545 1.7545 2.6090 2.6090 3.2008 3.2008 3.3577 3.3577 3.4620 3.4620 3.7188 3.7188 3.8274 3.8274 4.0353 4.0353 4.1931 4.1931 4.4733 4.4733 4.6877 4.6877 7.1150 7.1150 7.9630 7.9630 8.1438 8.1438 8.3173 8.3173 8.7785 8.7785 9.1500 9.1500 9.6143 9.6145 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 = 0.2500-0.4678 0.2976 ( 8512 PWs) bands (ev): -11.1778 -11.1778 -9.5245 -9.5245 -7.9831 -7.9831 -7.7709 -7.7709 -7.1889 -7.1889 -7.0612 -7.0612 -6.2336 -6.2336 -6.2235 -6.2235 -6.1978 -6.1978 -6.1930 -6.1930 -4.0881 -4.0881 -4.0679 -4.0679 -4.0378 -4.0378 -4.0286 -4.0286 -4.0147 -4.0147 -4.0092 -4.0092 -3.6687 -3.6687 -2.2860 -2.2860 -0.9812 -0.9812 -0.6619 -0.6619 0.0155 0.0155 0.2886 0.2886 0.4789 0.4789 0.7817 0.7817 0.9966 0.9966 1.8156 1.8156 2.5686 2.5686 2.8621 2.8621 3.3600 3.3600 3.5408 3.5408 3.8173 3.8173 4.0185 4.0185 4.1494 4.1494 4.3389 4.3389 4.5493 4.5493 4.7908 4.7908 6.9646 6.9646 7.5610 7.5610 8.1368 8.1368 8.2666 8.2666 8.7651 8.7651 8.9673 8.9673 9.2763 9.2763 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 = 0.2500-0.4678-0.7676 ( 8520 PWs) bands (ev): -11.1664 -11.1664 -9.5377 -9.5377 -7.9613 -7.9613 -7.8124 -7.8124 -7.2152 -7.2152 -7.0258 -7.0258 -6.2452 -6.2452 -6.2180 -6.2180 -6.2016 -6.2016 -6.1998 -6.1998 -4.1001 -4.1001 -4.0772 -4.0772 -4.0315 -4.0315 -4.0237 -4.0237 -4.0133 -4.0133 -4.0075 -4.0075 -3.6636 -3.6636 -2.1020 -2.1020 -0.9673 -0.9673 -0.8183 -0.8183 -0.0692 -0.0692 0.4069 0.4069 0.4668 0.4668 0.7158 0.7158 0.9965 0.9965 1.8740 1.8740 2.6158 2.6158 2.7445 2.7445 3.3673 3.3673 3.5869 3.5869 3.7311 3.7311 4.1519 4.1519 4.2326 4.2326 4.3780 4.3780 4.5168 4.5168 4.7780 4.7780 6.9447 6.9447 7.1940 7.1940 8.2183 8.2183 8.3970 8.3970 8.6837 8.6837 8.8109 8.8109 9.2626 9.2627 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 = 0.2500-0.4678-0.5013 ( 8488 PWs) bands (ev): -11.1704 -11.1704 -9.5137 -9.5137 -7.9400 -7.9400 -7.7842 -7.7842 -7.2610 -7.2610 -7.1111 -7.1111 -6.2476 -6.2476 -6.2174 -6.2174 -6.2017 -6.2017 -6.2000 -6.2000 -4.1031 -4.1031 -4.0767 -4.0767 -4.0336 -4.0336 -4.0265 -4.0265 -4.0123 -4.0123 -4.0055 -4.0055 -3.5660 -3.5660 -2.0492 -2.0492 -1.0096 -1.0096 -0.6722 -0.6722 -0.2334 -0.2334 0.4505 0.4505 0.5363 0.5363 0.5931 0.5931 0.9914 0.9914 1.8519 1.8519 2.7370 2.7370 2.8205 2.8205 3.4450 3.4450 3.5310 3.5310 3.8645 3.8645 3.9096 3.9096 3.9710 3.9710 4.3319 4.3319 4.5196 4.5196 4.6717 4.6717 7.0739 7.0739 7.3701 7.3701 8.1724 8.1724 8.3265 8.3265 8.7966 8.7966 9.0128 9.0128 9.3758 9.3759 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 = 0.2500-0.2150-0.0457 ( 8486 PWs) bands (ev): -11.2118 -11.2118 -9.4592 -9.4592 -7.9586 -7.9586 -7.7285 -7.7285 -7.1892 -7.1892 -7.1704 -7.1704 -6.2415 -6.2415 -6.2101 -6.2101 -6.1916 -6.1916 -6.1785 -6.1785 -4.1004 -4.1004 -4.0818 -4.0818 -4.0266 -4.0266 -4.0189 -4.0189 -4.0131 -4.0131 -4.0001 -4.0001 -3.5612 -3.5612 -2.6337 -2.6337 -1.1264 -1.1264 -0.3387 -0.3387 -0.1062 -0.1062 0.4585 0.4585 0.6366 0.6366 0.8340 0.8340 1.0840 1.0840 1.7576 1.7576 2.3447 2.3447 3.1698 3.1698 3.3339 3.3339 3.4051 3.4051 3.5395 3.5395 3.8901 3.8901 4.2644 4.2644 4.3793 4.3793 4.4240 4.4240 4.6653 4.6653 7.0510 7.0510 7.7238 7.7238 7.9956 7.9956 8.5167 8.5167 8.7924 8.7924 9.0701 9.0701 9.5014 9.5014 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 = 0.2500-0.2150 0.2206 ( 8487 PWs) bands (ev): -11.2000 -11.2000 -9.4903 -9.4903 -8.0102 -8.0102 -7.7294 -7.7294 -7.1609 -7.1609 -7.0884 -7.0884 -6.2345 -6.2345 -6.2170 -6.2170 -6.1941 -6.1941 -6.1807 -6.1807 -4.0979 -4.0979 -4.0668 -4.0668 -4.0384 -4.0384 -4.0211 -4.0211 -4.0199 -4.0199 -4.0025 -4.0025 -3.6325 -3.6325 -2.5616 -2.5616 -1.0628 -1.0628 -0.4974 -0.4974 0.0016 0.0016 0.2187 0.2187 0.5059 0.5059 0.8879 0.8879 1.2178 1.2178 1.9733 1.9733 2.1869 2.1869 3.1626 3.1626 3.4148 3.4148 3.5411 3.5411 3.6099 3.6099 3.8275 3.8275 3.9805 3.9805 4.4523 4.4523 4.6317 4.6317 4.6981 4.6981 7.1572 7.1572 7.8266 7.8266 7.8827 7.8827 8.4853 8.4853 8.6846 8.6846 8.9905 8.9905 9.3227 9.3228 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 = 0.2500-0.2150 0.4869 ( 8501 PWs) bands (ev): -11.1747 -11.1747 -9.5139 -9.5139 -8.0080 -8.0080 -7.7673 -7.7673 -7.2084 -7.2084 -7.0602 -7.0602 -6.2334 -6.2334 -6.2250 -6.2250 -6.2040 -6.2040 -6.1972 -6.1972 -4.0897 -4.0897 -4.0708 -4.0708 -4.0330 -4.0330 -4.0291 -4.0291 -4.0265 -4.0265 -4.0124 -4.0124 -3.5712 -3.5712 -2.2239 -2.2239 -0.9626 -0.9626 -0.7284 -0.7284 -0.1513 -0.1513 0.2895 0.2895 0.4613 0.4613 0.6869 0.6869 1.1540 1.1540 1.9510 1.9510 2.4826 2.4826 3.1223 3.1223 3.4210 3.4210 3.5846 3.5846 3.7141 3.7141 3.7815 3.7815 4.1156 4.1156 4.4616 4.4616 4.5113 4.5113 4.5299 4.5299 7.2161 7.2161 7.5765 7.5765 8.1577 8.1577 8.4307 8.4307 8.5937 8.5937 8.9463 8.9463 9.3369 9.3369 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 = 0.2500-0.2150-0.5783 ( 8523 PWs) bands (ev): -11.1711 -11.1711 -9.4986 -9.4986 -7.9503 -7.9503 -7.7859 -7.7859 -7.2754 -7.2754 -7.1244 -7.1244 -6.2452 -6.2452 -6.2157 -6.2157 -6.2094 -6.2094 -6.2027 -6.2027 -4.0988 -4.0988 -4.0803 -4.0803 -4.0363 -4.0363 -4.0272 -4.0272 -4.0175 -4.0175 -4.0114 -4.0114 -3.4542 -3.4542 -2.0644 -2.0644 -0.9610 -0.9610 -0.6675 -0.6675 -0.3209 -0.3209 0.3975 0.3975 0.4795 0.4795 0.4998 0.4998 1.0545 1.0545 1.9067 1.9067 2.7385 2.7385 3.2660 3.2660 3.3416 3.3416 3.6343 3.6343 3.6681 3.6681 3.9681 3.9681 3.9923 3.9923 4.1533 4.1533 4.3258 4.3258 4.6086 4.6086 7.2383 7.2383 7.3604 7.3604 8.1893 8.1893 8.4274 8.4274 8.7730 8.7730 9.0013 9.0013 9.3537 9.3537 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 = 0.2500-0.2150-0.3120 ( 8503 PWs) bands (ev): -11.1943 -11.1943 -9.4645 -9.4645 -7.9289 -7.9289 -7.7427 -7.7427 -7.2745 -7.2745 -7.1917 -7.1917 -6.2468 -6.2468 -6.2111 -6.2111 -6.2016 -6.2016 -6.1908 -6.1908 -4.0997 -4.0997 -4.0834 -4.0834 -4.0318 -4.0318 -4.0244 -4.0244 -4.0109 -4.0109 -4.0049 -4.0049 -3.4573 -3.4573 -2.3634 -2.3634 -1.0619 -1.0619 -0.5331 -0.5331 -0.0243 -0.0243 0.4089 0.4089 0.5380 0.5380 0.7056 0.7056 0.9176 0.9176 1.8169 1.8169 2.6082 2.6082 3.3626 3.3626 3.4108 3.4108 3.4707 3.4707 3.6313 3.6313 3.7017 3.7017 4.0942 4.0942 4.1657 4.1657 4.2967 4.2967 4.6700 4.6700 7.1706 7.1706 7.7906 7.7906 7.9962 7.9962 8.3801 8.3801 9.0075 9.0075 9.1524 9.1524 9.4519 9.4519 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 =-0.5000-0.0758-0.2871 ( 8498 PWs) bands (ev): -11.1892 -11.1892 -9.5257 -9.5257 -7.9477 -7.9477 -7.7688 -7.7688 -7.1260 -7.1260 -7.1154 -7.1154 -6.2266 -6.2266 -6.2263 -6.2263 -6.1868 -6.1868 -6.1855 -6.1855 -4.0818 -4.0818 -4.0690 -4.0690 -4.0367 -4.0367 -4.0327 -4.0327 -4.0031 -4.0031 -4.0016 -4.0016 -3.7628 -3.7628 -2.4570 -2.4570 -1.0116 -1.0116 -0.4555 -0.4555 0.1672 0.1672 0.2724 0.2724 0.5833 0.5833 0.8557 0.8557 0.8577 0.8577 1.5316 1.5316 2.6013 2.6013 2.7464 2.7464 3.4255 3.4255 3.4653 3.4653 3.9073 3.9073 4.0325 4.0325 4.2513 4.2513 4.2951 4.2951 4.6747 4.6747 4.9499 4.9499 6.6702 6.6702 7.7285 7.7285 7.8631 7.8631 8.1719 8.1719 8.8012 8.8012 9.1964 9.1964 9.2192 9.2192 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 =-0.5000-0.0758-0.0209 ( 8493 PWs) bands (ev): -11.1874 -11.1874 -9.5132 -9.5132 -7.9484 -7.9484 -7.7534 -7.7534 -7.1888 -7.1888 -7.1221 -7.1221 -6.2381 -6.2381 -6.2151 -6.2151 -6.1919 -6.1919 -6.1884 -6.1884 -4.0889 -4.0889 -4.0666 -4.0666 -4.0334 -4.0334 -4.0218 -4.0218 -4.0111 -4.0111 -4.0043 -4.0043 -3.7237 -3.7237 -2.3361 -2.3361 -1.0687 -1.0687 -0.4341 -0.4341 -0.0159 -0.0159 0.3277 0.3277 0.6395 0.6395 0.8512 0.8512 0.8858 0.8858 1.6349 1.6349 2.5636 2.5636 2.9484 2.9484 3.2234 3.2234 3.4674 3.4674 3.8439 3.8439 4.0335 4.0335 4.0967 4.0967 4.2913 4.2913 4.5374 4.5374 4.8686 4.8686 6.8651 6.8651 7.8392 7.8392 8.1412 8.1412 8.2938 8.2938 8.6454 8.6454 9.1601 9.1601 9.4865 9.4869 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 =-0.5000-0.0758 0.2454 ( 8502 PWs) bands (ev): -11.1841 -11.1841 -9.4965 -9.4965 -7.9339 -7.9339 -7.7253 -7.7253 -7.2394 -7.2394 -7.2004 -7.2004 -6.2464 -6.2464 -6.2159 -6.2159 -6.1972 -6.1972 -6.1884 -6.1884 -4.1025 -4.1025 -4.0645 -4.0645 -4.0341 -4.0341 -4.0257 -4.0257 -4.0093 -4.0093 -3.9986 -3.9986 -3.6300 -3.6300 -2.1890 -2.1890 -1.1157 -1.1157 -0.3388 -0.3388 -0.1635 -0.1635 0.3536 0.3536 0.6757 0.6757 0.7967 0.7967 0.8793 0.8793 1.6773 1.6773 2.5690 2.5690 2.9902 2.9902 3.1134 3.1134 3.4194 3.4194 3.6667 3.6667 3.8586 3.8586 4.3244 4.3244 4.4101 4.4101 4.4996 4.4996 4.7947 4.7947 7.0429 7.0429 7.7973 7.7973 7.9490 7.9490 8.1974 8.1974 8.7284 8.7284 9.0694 9.0694 9.2208 9.2208 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 0.1771-0.0979 ( 8496 PWs) bands (ev): -11.1874 -11.1874 -9.4973 -9.4973 -7.9766 -7.9766 -7.7419 -7.7419 -7.1980 -7.1980 -7.1396 -7.1396 -6.2291 -6.2291 -6.2219 -6.2219 -6.1988 -6.1988 -6.1909 -6.1909 -4.0803 -4.0803 -4.0619 -4.0619 -4.0412 -4.0412 -4.0309 -4.0309 -4.0188 -4.0188 -4.0097 -4.0097 -3.6123 -3.6123 -2.3357 -2.3357 -1.0473 -1.0473 -0.3948 -0.3948 -0.1514 -0.1514 0.2880 0.2880 0.5833 0.5833 0.7485 0.7485 0.9491 0.9491 1.7632 1.7632 2.5823 2.5823 3.1505 3.1505 3.3961 3.3961 3.4363 3.4363 3.7552 3.7552 3.8908 3.8908 4.0206 4.0206 4.2148 4.2148 4.5047 4.5047 4.7026 4.7026 7.0641 7.0641 7.9288 7.9288 8.1848 8.1848 8.3285 8.3285 8.7182 8.7182 9.1074 9.1074 9.5468 9.5469 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 0.1771 0.1684 ( 8491 PWs) bands (ev): -11.1871 -11.1871 -9.4795 -9.4795 -7.9554 -7.9554 -7.7298 -7.7298 -7.2449 -7.2449 -7.1966 -7.1966 -6.2379 -6.2379 -6.2153 -6.2153 -6.2014 -6.2014 -6.1945 -6.1945 -4.0884 -4.0884 -4.0650 -4.0650 -4.0370 -4.0370 -4.0282 -4.0282 -4.0181 -4.0181 -4.0112 -4.0112 -3.5355 -3.5355 -2.2455 -2.2455 -1.0872 -1.0872 -0.3691 -0.3691 -0.0985 -0.0985 0.4115 0.4115 0.4551 0.4551 0.6700 0.6700 0.8874 0.8874 1.7697 1.7697 2.7045 2.7045 3.1193 3.1193 3.2910 3.2910 3.4831 3.4831 3.7056 3.7056 3.8842 3.8842 3.9770 3.9770 4.2471 4.2471 4.3998 4.3998 4.6815 4.6815 7.2141 7.2141 7.8471 7.8471 8.0006 8.0006 8.2711 8.2711 8.9642 8.9642 9.2695 9.2695 9.4400 9.4400 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 0.1771 0.4347 ( 8498 PWs) bands (ev): -11.1737 -11.1737 -9.5046 -9.5046 -7.9404 -7.9404 -7.7679 -7.7679 -7.2669 -7.2669 -7.1385 -7.1385 -6.2466 -6.2466 -6.2174 -6.2174 -6.2017 -6.2017 -6.1987 -6.1987 -4.1015 -4.1015 -4.0749 -4.0749 -4.0349 -4.0349 -4.0266 -4.0266 -4.0123 -4.0123 -4.0067 -4.0067 -3.5447 -3.5447 -2.0798 -2.0798 -1.0256 -1.0256 -0.5823 -0.5823 -0.2499 -0.2499 0.4290 0.4290 0.5539 0.5539 0.5863 0.5863 0.9743 0.9743 1.8350 1.8350 2.7788 2.7788 2.8370 2.8370 3.4186 3.4186 3.5244 3.5244 3.8249 3.8249 3.8604 3.8604 3.9887 3.9887 4.3369 4.3369 4.4842 4.4842 4.6690 4.6690 7.1122 7.1122 7.4751 7.4751 8.1081 8.1081 8.3051 8.3051 8.8215 8.8215 9.0582 9.0582 9.4078 9.4080 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 0.1771-0.6304 ( 8505 PWs) bands (ev): -11.1657 -11.1657 -9.5347 -9.5347 -7.9528 -7.9528 -7.8143 -7.8143 -7.2270 -7.2270 -7.0384 -7.0384 -6.2468 -6.2468 -6.2172 -6.2172 -6.2026 -6.2026 -6.2004 -6.2004 -4.1021 -4.1021 -4.0781 -4.0781 -4.0313 -4.0313 -4.0241 -4.0241 -4.0134 -4.0134 -4.0061 -4.0061 -3.6435 -3.6435 -2.0627 -2.0627 -0.9753 -0.9753 -0.8172 -0.8172 -0.1164 -0.1164 0.4410 0.4410 0.4726 0.4726 0.6827 0.6827 0.9981 0.9981 1.8771 1.8771 2.6309 2.6309 2.7684 2.7684 3.3988 3.3988 3.5627 3.5627 3.7541 3.7541 4.1227 4.1227 4.2302 4.2302 4.3095 4.3095 4.5132 4.5132 4.7514 4.7514 6.9634 6.9634 7.1949 7.1949 8.2636 8.2636 8.4117 8.4117 8.7008 8.7008 8.8159 8.8159 9.2826 9.2826 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 0.1771-0.3641 ( 8519 PWs) bands (ev): -11.1741 -11.1741 -9.5314 -9.5314 -7.9811 -7.9811 -7.7831 -7.7831 -7.1917 -7.1917 -7.0407 -7.0407 -6.2370 -6.2370 -6.2222 -6.2222 -6.1981 -6.1981 -6.1949 -6.1949 -4.0914 -4.0914 -4.0707 -4.0707 -4.0358 -4.0358 -4.0267 -4.0267 -4.0138 -4.0138 -4.0095 -4.0095 -3.6788 -3.6788 -2.2466 -2.2466 -0.9679 -0.9679 -0.7238 -0.7238 0.0258 0.0258 0.3148 0.3148 0.4578 0.4578 0.7729 0.7729 1.0006 1.0006 1.8347 1.8347 2.5844 2.5844 2.7836 2.7836 3.3495 3.3495 3.5701 3.5701 3.7892 3.7892 4.0572 4.0572 4.2014 4.2014 4.3772 4.3772 4.5580 4.5580 4.8120 4.8120 6.9469 6.9469 7.4229 7.4229 8.1268 8.1268 8.2555 8.2555 8.7918 8.7918 8.8768 8.8768 9.2417 9.2417 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 =-0.5000-0.5815-0.6657 ( 8514 PWs) bands (ev): -11.1853 -11.1853 -9.4708 -9.4708 -7.9714 -7.9714 -7.7486 -7.7486 -7.2463 -7.2463 -7.1848 -7.1848 -6.2291 -6.2291 -6.2239 -6.2239 -6.2065 -6.2065 -6.1974 -6.1974 -4.0837 -4.0837 -4.0572 -4.0572 -4.0402 -4.0402 -4.0385 -4.0385 -4.0303 -4.0303 -4.0130 -4.0130 -3.4393 -3.4393 -2.2526 -2.2526 -1.0347 -1.0347 -0.4175 -0.4175 -0.1747 -0.1747 0.2544 0.2544 0.4667 0.4667 0.7570 0.7570 0.8971 0.8971 1.7628 1.7628 2.7144 2.7144 3.2354 3.2354 3.3093 3.3093 3.5680 3.5680 3.5699 3.5699 4.0038 4.0038 4.0058 4.0058 4.1519 4.1519 4.4484 4.4484 4.5453 4.5453 7.3094 7.3094 7.8260 7.8260 7.8559 7.8559 8.1113 8.1113 9.0094 9.0094 9.3582 9.3583 9.4810 9.4811 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 =-0.5000-0.5815-0.3994 ( 8519 PWs) bands (ev): -11.1739 -11.1739 -9.4989 -9.4989 -7.9799 -7.9799 -7.7707 -7.7707 -7.2463 -7.2463 -7.1156 -7.1156 -6.2374 -6.2374 -6.2209 -6.2209 -6.2069 -6.2069 -6.2012 -6.2012 -4.0913 -4.0913 -4.0717 -4.0717 -4.0357 -4.0357 -4.0289 -4.0289 -4.0251 -4.0251 -4.0147 -4.0147 -3.4857 -3.4857 -2.1340 -2.1340 -0.9728 -0.9728 -0.6322 -0.6322 -0.2977 -0.2977 0.3561 0.3561 0.5229 0.5229 0.5458 0.5458 1.0712 1.0712 1.8718 1.8718 2.6933 2.6933 3.2246 3.2246 3.3460 3.3460 3.5574 3.5574 3.7137 3.7137 3.8838 3.8838 4.1350 4.1350 4.2182 4.2182 4.2831 4.2831 4.6151 4.6151 7.2737 7.2737 7.5245 7.5245 8.1712 8.1712 8.3580 8.3580 8.7721 8.7721 9.0457 9.0457 9.4798 9.4803 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 =-0.5000-0.5815-0.1331 ( 8514 PWs) bands (ev): -11.1551 -11.1551 -9.5420 -9.5420 -7.9659 -7.9659 -7.8481 -7.8481 -7.2294 -7.2294 -7.0012 -7.0012 -6.2468 -6.2468 -6.2224 -6.2224 -6.2103 -6.2103 -6.2058 -6.2058 -4.1011 -4.1011 -4.0890 -4.0890 -4.0323 -4.0323 -4.0256 -4.0256 -4.0169 -4.0169 -4.0101 -4.0101 -3.5597 -3.5597 -1.9610 -1.9610 -0.9530 -0.9530 -0.8744 -0.8744 -0.1985 -0.1985 0.3465 0.3465 0.4231 0.4231 0.4890 0.4890 1.1517 1.1517 2.0166 2.0166 2.5827 2.5827 2.8926 2.8926 3.3774 3.3774 3.6274 3.6274 3.8158 3.8158 3.9917 3.9917 4.2884 4.2884 4.4759 4.4759 4.5752 4.5752 4.5851 4.5851 6.8964 6.8964 7.0106 7.0106 8.1513 8.1513 8.4796 8.4796 8.6225 8.6225 8.7720 8.7720 9.3513 9.3514 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 5.7217 ev ! total energy = -386.85503892 Ry Harris-Foulkes estimate = -386.85503892 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.32299428 Ry hartree contribution = 80.38157279 Ry xc contribution = -103.76591649 Ry ewald contribution = -279.14770094 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file TlPS3.save init_run : 7.37s CPU 7.50s WALL ( 1 calls) electrons : 398.51s CPU 402.23s WALL ( 1 calls) Called by init_run: wfcinit : 6.58s CPU 6.66s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 337.79s CPU 340.91s WALL ( 21 calls) sum_band : 57.60s CPU 58.17s WALL ( 21 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 21 calls) v_h : 0.02s CPU 0.01s WALL ( 21 calls) v_xc : 0.11s CPU 0.11s WALL ( 21 calls) newd : 2.90s CPU 2.92s WALL ( 21 calls) mix_rho : 0.12s CPU 0.12s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.74s CPU 0.77s WALL ( 1806 calls) cegterg : 327.32s CPU 330.01s WALL ( 882 calls) Called by sum_band: sum_band:bec : 10.04s CPU 10.05s WALL ( 882 calls) addusdens : 1.28s CPU 1.29s WALL ( 21 calls) Called by *egterg: h_psi : 215.17s CPU 217.70s WALL ( 3385 calls) s_psi : 13.06s CPU 12.98s WALL ( 3385 calls) g_psi : 0.13s CPU 0.16s WALL ( 2461 calls) cdiaghg : 80.24s CPU 80.35s WALL ( 3301 calls) cegterg:over : 9.58s CPU 9.74s WALL ( 2461 calls) cegterg:upda : 5.21s CPU 5.30s WALL ( 2461 calls) cegterg:last : 2.58s CPU 2.56s WALL ( 916 calls) cdiaghg:chol : 2.86s CPU 2.87s WALL ( 3301 calls) cdiaghg:inve : 2.06s CPU 2.07s WALL ( 3301 calls) cdiaghg:para : 5.13s CPU 5.07s WALL ( 6602 calls) Called by h_psi: h_psi:vloc : 186.03s CPU 188.38s WALL ( 3385 calls) h_psi:vnl : 28.89s CPU 29.08s WALL ( 3385 calls) add_vuspsi : 15.25s CPU 15.25s WALL ( 3385 calls) General routines calbec : 19.17s CPU 19.39s WALL ( 4267 calls) fft : 0.34s CPU 0.37s WALL ( 645 calls) ffts : 0.10s CPU 0.09s WALL ( 168 calls) fftw : 220.72s CPU 223.25s WALL ( 898220 calls) interpolate : 0.18s CPU 0.18s WALL ( 168 calls) Parallel routines fft_scatter : 167.26s CPU 169.39s WALL ( 899033 calls) PWSCF : 6m59.80s CPU 7m 7.18s WALL This run was terminated on: 9:25:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=