Program PWSCF v.5.1.1 starts on 30Nov2015 at 2:56:34 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 72 47 14 2965 1548 261 Max 73 48 15 2971 1579 266 Sum 3493 2281 691 142505 75025 12625 bravais-lattice index = 14 lattice parameter (alat) = 13.4526 a.u. unit-cell volume = 1839.2767 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 13.452632 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.261951 celldm(5)= -0.261951 celldm(6)= -0.476097 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.476097 0.879393 0.000000 ) a(3) = ( -0.261951 -0.439696 0.859098 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.541393 0.582006 ) b(2) = ( 0.000000 1.137148 0.582006 ) b(3) = ( 0.000000 0.000000 1.164012 ) PseudoPot. # 1 for Tl read from file: /home/autes/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. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 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 Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2910030), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5820061), wk = 0.0156250 k( 4) = ( 0.0000000 0.2842871 0.1455015), wk = 0.0312500 k( 5) = ( 0.0000000 0.2842871 0.4365046), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5685742 -0.2910030), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5685742 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1353483 0.1455015), wk = 0.0312500 k( 9) = ( 0.2500000 0.1353483 0.4365046), wk = 0.0312500 k( 10) = ( 0.2500000 0.4196354 0.2910030), wk = 0.0312500 k( 11) = ( 0.2500000 0.4196354 0.5820061), wk = 0.0312500 k( 12) = ( 0.2500000 0.4196354 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4332259 -0.1455015), wk = 0.0312500 k( 14) = ( 0.2500000 -0.4332259 -0.7275076), wk = 0.0312500 k( 15) = ( 0.2500000 -0.1489388 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1489388 0.2910030), wk = 0.0312500 k( 17) = ( 0.2500000 -0.1489388 -0.5820061), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2706966 -0.2910030), wk = 0.0156250 k( 19) = ( -0.5000000 -0.2706966 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0135905 -0.1455015), wk = 0.0312500 k( 21) = ( -0.5000000 0.0135905 -0.7275076), wk = 0.0312500 k( 22) = ( -0.5000000 -0.8392708 -0.5820061), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8392708 -0.2910030), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8392708 -1.1640122), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2842871 0.1455015), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2842871 0.4365046), wk = 0.0312500 k( 27) = ( 0.0000000 0.5685742 -0.2910030), wk = 0.0156250 k( 28) = ( -0.2500000 -0.1353483 0.1455015), wk = 0.0312500 k( 29) = ( -0.2500000 -0.1353483 0.4365046), wk = 0.0312500 k( 30) = ( -0.2500000 -0.4196354 0.2910030), wk = 0.0312500 k( 31) = ( -0.2500000 0.4332259 -0.1455015), wk = 0.0312500 k( 32) = ( -0.2500000 0.4332259 -0.7275076), wk = 0.0312500 k( 33) = ( -0.2500000 0.1489388 0.2910030), wk = 0.0312500 k( 34) = ( 0.5000000 0.2706966 -0.2910030), wk = 0.0156250 k( 35) = ( 0.5000000 -0.0135905 -0.1455015), wk = 0.0312500 k( 36) = ( 0.5000000 -0.0135905 -0.7275076), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 15) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0156250 k( 19) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500 k( 27) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( -0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.2500000 -0.0000000 0.5000000), wk = 0.0312500 k( 30) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0312500 k( 31) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 32) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0312500 k( 33) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 34) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 35) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k( 36) = ( 0.5000000 -0.2500000 -0.7500000), wk = 0.0312500 Dense grid: 142505 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 75025 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 402, 112) NL pseudopotentials 1.04 Mb ( 201, 340) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2970) G-vector shells 0.01 Mb ( 1374) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 402, 448) Each subspace H/S matrix 3.06 Mb ( 448, 448) Each matrix 1.16 Mb ( 340, 2, 112) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 93.98002, renormalised to 94.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 70.1 secs per-process dynamical memory: 83.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 5.6 total cpu time spent up to now is 197.6 secs total energy = -905.83980998 Ry Harris-Foulkes estimate = -905.92623324 Ry estimated scf accuracy < 0.21302327 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 2.8 total cpu time spent up to now is 253.1 secs total energy = -905.86354689 Ry Harris-Foulkes estimate = -905.87376425 Ry estimated scf accuracy < 0.04476798 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-05, avg # of iterations = 5.2 total cpu time spent up to now is 339.7 secs total energy = -905.71622866 Ry Harris-Foulkes estimate = -905.96713276 Ry estimated scf accuracy < 20.13228067 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-05, avg # of iterations = 3.1 total cpu time spent up to now is 403.9 secs total energy = -905.86792508 Ry Harris-Foulkes estimate = -905.87537364 Ry estimated scf accuracy < 0.26093982 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-05, avg # of iterations = 2.0 total cpu time spent up to now is 449.3 secs total energy = -905.87192965 Ry Harris-Foulkes estimate = -905.87351627 Ry estimated scf accuracy < 0.07152112 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-05, avg # of iterations = 2.0 total cpu time spent up to now is 492.5 secs total energy = -905.87285932 Ry Harris-Foulkes estimate = -905.87282394 Ry estimated scf accuracy < 0.00113327 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 4.6 total cpu time spent up to now is 552.4 secs total energy = -905.87285454 Ry Harris-Foulkes estimate = -905.87309482 Ry estimated scf accuracy < 0.01098715 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.0 total cpu time spent up to now is 598.7 secs total energy = -905.87293411 Ry Harris-Foulkes estimate = -905.87299458 Ry estimated scf accuracy < 0.00043008 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 2.0 total cpu time spent up to now is 646.1 secs total energy = -905.87296401 Ry Harris-Foulkes estimate = -905.87298354 Ry estimated scf accuracy < 0.00013685 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 690.8 secs total energy = -905.87297250 Ry Harris-Foulkes estimate = -905.87297875 Ry estimated scf accuracy < 0.00026005 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 734.5 secs total energy = -905.87297663 Ry Harris-Foulkes estimate = -905.87297672 Ry estimated scf accuracy < 0.00001799 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 777.6 secs total energy = -905.87297732 Ry Harris-Foulkes estimate = -905.87297729 Ry estimated scf accuracy < 0.00000137 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.9 total cpu time spent up to now is 830.4 secs total energy = -905.87297729 Ry Harris-Foulkes estimate = -905.87297772 Ry estimated scf accuracy < 0.00002454 Ry iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 877.0 secs total energy = -905.87297760 Ry Harris-Foulkes estimate = -905.87297757 Ry estimated scf accuracy < 0.00000041 Ry iteration # 15 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 925.5 secs total energy = -905.87297762 Ry Harris-Foulkes estimate = -905.87297766 Ry estimated scf accuracy < 0.00000294 Ry iteration # 16 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 971.3 secs total energy = -905.87297764 Ry Harris-Foulkes estimate = -905.87297768 Ry estimated scf accuracy < 0.00000220 Ry iteration # 17 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1016.3 secs total energy = -905.87297767 Ry Harris-Foulkes estimate = -905.87297767 Ry estimated scf accuracy < 0.00000038 Ry iteration # 18 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1059.7 secs total energy = -905.87297768 Ry Harris-Foulkes estimate = -905.87297768 Ry estimated scf accuracy < 0.00000024 Ry iteration # 19 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1104.2 secs total energy = -905.87297767 Ry Harris-Foulkes estimate = -905.87297769 Ry estimated scf accuracy < 0.00000136 Ry iteration # 20 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1148.7 secs total energy = -905.87297768 Ry Harris-Foulkes estimate = -905.87297768 Ry estimated scf accuracy < 0.00000017 Ry iteration # 21 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1192.0 secs total energy = -905.87297768 Ry Harris-Foulkes estimate = -905.87297768 Ry estimated scf accuracy < 0.00000007 Ry iteration # 22 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1237.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9431 PWs) bands (ev): -5.7180 -5.7180 -5.6790 -5.6790 -5.6773 -5.6773 -5.6690 -5.6690 -3.7819 -3.7819 -3.6060 -3.6060 -3.5820 -3.5820 -3.5497 -3.5497 -3.4819 -3.4819 -3.4627 -3.4627 -3.4435 -3.4435 -2.2220 -2.2220 -2.0335 -2.0335 -2.0037 -2.0037 -0.4696 -0.4696 -0.4573 -0.4573 -0.4080 -0.4080 -0.3960 -0.3960 -0.3889 -0.3889 -0.3579 -0.3579 -0.2549 -0.2549 -0.2027 -0.2027 -0.1702 -0.1702 -0.1217 -0.1217 -0.0842 -0.0842 -0.0472 -0.0472 -0.0336 -0.0336 -0.0266 -0.0266 -0.0087 -0.0087 0.0126 0.0126 0.0140 0.0140 0.2224 0.2224 0.3843 0.3843 0.4506 0.4506 1.0896 1.0896 1.7691 1.7691 1.8401 1.8401 2.1593 2.1593 2.1727 2.1727 3.7715 3.7715 3.7863 3.7863 4.1560 4.1560 4.2100 4.2100 4.3903 4.3903 6.0760 6.0760 6.4231 6.4231 6.9434 6.9434 7.4326 7.4326 8.4258 8.4258 8.4851 8.4851 8.7998 8.7998 9.3758 9.3758 10.6690 10.6690 11.0721 11.0721 11.2723 11.2723 11.4130 11.4130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2910 ( 9381 PWs) bands (ev): -5.7180 -5.7173 -5.6789 -5.6781 -5.6775 -5.6757 -5.6686 -5.6678 -3.6350 -3.6140 -3.6042 -3.5973 -3.5721 -3.5568 -3.5354 -3.5304 -3.4837 -3.4824 -3.4639 -3.4578 -3.4456 -3.4388 -2.3728 -2.3645 -2.1620 -2.1604 -2.0476 -2.0422 -0.4839 -0.4807 -0.4657 -0.4485 -0.4356 -0.4118 -0.4089 -0.3930 -0.3849 -0.3776 -0.3619 -0.3567 -0.3248 -0.2646 -0.2007 -0.1968 -0.1917 -0.1560 -0.1405 -0.1127 -0.0930 -0.0903 -0.0684 -0.0520 -0.0462 -0.0389 -0.0276 -0.0253 -0.0165 -0.0003 0.0042 0.0088 0.0110 0.0192 0.0530 0.1095 0.2297 0.2576 0.3927 0.4127 1.0711 1.0833 1.4487 1.4649 1.8870 1.9333 2.5864 2.6799 2.7214 2.7393 3.5837 3.6081 3.9706 4.0091 4.4333 4.5483 4.6708 4.6829 4.9122 5.0330 5.2935 5.4154 5.9647 6.0472 6.8944 6.9919 7.2969 7.3175 8.0728 8.1146 8.1784 8.5617 9.0907 9.2306 9.4682 9.7201 9.8438 9.9556 10.2607 10.3177 10.5230 10.6059 11.1132 11.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5820 ( 9380 PWs) bands (ev): -5.7174 -5.7174 -5.6781 -5.6781 -5.6755 -5.6755 -5.6677 -5.6677 -3.5963 -3.5963 -3.5935 -3.5935 -3.5516 -3.5516 -3.4834 -3.4834 -3.4579 -3.4579 -3.4524 -3.4524 -3.1987 -3.1987 -2.7674 -2.7674 -2.2499 -2.2499 -2.0738 -2.0738 -0.5312 -0.5312 -0.4775 -0.4775 -0.4172 -0.4172 -0.4067 -0.4067 -0.3849 -0.3849 -0.3700 -0.3700 -0.3419 -0.3419 -0.1921 -0.1921 -0.1701 -0.1701 -0.1237 -0.1237 -0.0878 -0.0878 -0.0781 -0.0781 -0.0578 -0.0578 -0.0296 -0.0296 -0.0092 -0.0092 0.0013 0.0013 0.0096 0.0096 0.0194 0.0194 0.2036 0.2036 0.3733 0.3733 1.2367 1.2367 1.3068 1.3068 1.7319 1.7319 3.1259 3.1259 3.2059 3.2059 3.7204 3.7204 3.9326 3.9326 4.3347 4.3347 4.8543 4.8543 5.9309 5.9309 5.9839 5.9839 6.1063 6.1063 6.2911 6.2911 6.4158 6.4158 7.7537 7.7537 8.2148 8.2148 8.3013 8.3013 9.3813 9.3813 9.8491 9.8491 10.1401 10.1401 10.8309 10.8309 11.3116 11.3116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2843 0.1455 ( 9402 PWs) bands (ev): -5.7100 -5.7091 -5.6820 -5.6808 -5.6771 -5.6754 -5.6694 -5.6679 -3.6280 -3.6029 -3.5898 -3.5838 -3.5433 -3.5374 -3.5246 -3.5048 -3.4932 -3.4907 -3.4817 -3.4762 -3.4487 -3.4467 -2.3229 -2.3210 -2.1823 -2.1801 -2.1056 -2.1048 -0.4762 -0.4627 -0.4592 -0.4408 -0.4238 -0.4092 -0.4064 -0.3972 -0.3937 -0.3908 -0.3632 -0.3422 -0.3009 -0.2471 -0.2304 -0.2283 -0.1813 -0.1519 -0.1365 -0.1057 -0.1010 -0.0923 -0.0613 -0.0534 -0.0429 -0.0352 -0.0314 -0.0242 -0.0057 -0.0047 -0.0019 0.0002 0.0131 0.0141 0.1144 0.1615 0.1960 0.2191 0.2785 0.3019 1.0117 1.0192 1.3090 1.3148 1.8693 1.8701 2.4366 2.4601 2.5845 2.6203 4.0440 4.0509 4.1961 4.2954 4.5053 4.5244 4.9807 5.0004 5.3939 5.4531 5.6340 5.6480 5.8997 5.9360 6.5429 6.6475 6.9265 6.9302 8.1473 8.2572 8.3768 8.5580 8.7285 8.7929 9.5571 9.6707 9.8208 9.9036 10.0759 10.2551 10.6138 10.7827 10.8188 10.8974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7084 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2843 0.4365 ( 9360 PWs) bands (ev): -5.7099 -5.7091 -5.6810 -5.6797 -5.6762 -5.6752 -5.6685 -5.6676 -3.5899 -3.5842 -3.5778 -3.5762 -3.5377 -3.5350 -3.4989 -3.4970 -3.4832 -3.4817 -3.4758 -3.4715 -3.1715 -3.1682 -2.5197 -2.5163 -2.4510 -2.4402 -2.1468 -2.1388 -0.4936 -0.4803 -0.4679 -0.4542 -0.4266 -0.4206 -0.4093 -0.3988 -0.3951 -0.3905 -0.3718 -0.3523 -0.3393 -0.3204 -0.2562 -0.2119 -0.1826 -0.1628 -0.1313 -0.1205 -0.1089 -0.0955 -0.0811 -0.0667 -0.0546 -0.0459 -0.0346 -0.0268 -0.0105 -0.0054 0.0005 0.0045 0.0067 0.0128 0.0274 0.0389 0.0636 0.1120 0.1816 0.2587 1.0537 1.0627 1.3349 1.3435 2.0236 2.0440 2.7143 2.7558 3.2805 3.3148 3.9638 3.9884 4.1962 4.2526 4.6638 4.7537 4.9080 4.9988 5.6083 5.6709 5.7460 5.8232 5.9471 6.0379 6.2725 6.3453 6.5985 6.6580 7.5692 7.7797 8.6703 8.7688 8.9988 9.1293 9.2977 9.3344 9.5391 9.5952 9.7916 9.9412 10.2970 10.3944 10.6386 10.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0393 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5686-0.2910 ( 9370 PWs) bands (ev): -5.6976 -5.6976 -5.6873 -5.6873 -5.6750 -5.6750 -5.6685 -5.6685 -3.5584 -3.5584 -3.5469 -3.5469 -3.5325 -3.5325 -3.5223 -3.5223 -3.5052 -3.5052 -3.4979 -3.4979 -2.9098 -2.9098 -2.8954 -2.8954 -2.2339 -2.2339 -2.2281 -2.2281 -0.4581 -0.4581 -0.4391 -0.4391 -0.4363 -0.4363 -0.4087 -0.4087 -0.3955 -0.3955 -0.3689 -0.3689 -0.2834 -0.2834 -0.2811 -0.2811 -0.1502 -0.1502 -0.1291 -0.1291 -0.1202 -0.1202 -0.0819 -0.0819 -0.0374 -0.0374 -0.0304 -0.0304 -0.0142 -0.0142 -0.0123 -0.0123 0.0197 0.0197 0.0239 0.0239 0.1551 0.1551 0.1790 0.1790 0.9386 0.9386 1.0271 1.0271 2.2734 2.2734 2.2812 2.2812 3.7052 3.7052 3.7856 3.7856 4.9341 4.9341 4.9924 4.9924 5.4489 5.4489 5.5428 5.5428 5.7992 5.7992 5.8182 5.8182 6.3830 6.3830 6.3977 6.3977 8.0352 8.0352 8.0535 8.0535 8.8040 8.8040 8.9570 8.9570 9.8148 9.8148 9.8353 9.8353 10.4201 10.4201 10.6238 10.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5686-0.0000 ( 9377 PWs) bands (ev): -5.6978 -5.6974 -5.6875 -5.6870 -5.6759 -5.6742 -5.6694 -5.6677 -3.5642 -3.5551 -3.5478 -3.5432 -3.5355 -3.5283 -3.5251 -3.5195 -3.5064 -3.5026 -3.5015 -3.4957 -3.0718 -3.0571 -2.6160 -2.6109 -2.3794 -2.3723 -2.2229 -2.2222 -0.4617 -0.4546 -0.4457 -0.4412 -0.4359 -0.4225 -0.4101 -0.4039 -0.3962 -0.3870 -0.3828 -0.3507 -0.3174 -0.3136 -0.2831 -0.2701 -0.1592 -0.1446 -0.1317 -0.1288 -0.1168 -0.1030 -0.0955 -0.0806 -0.0456 -0.0438 -0.0299 -0.0287 -0.0194 -0.0134 -0.0036 0.0013 0.0093 0.0136 0.0316 0.0432 0.0561 0.0779 0.1639 0.1663 1.0182 1.0295 1.2204 1.2316 1.9526 1.9569 2.8339 2.8521 2.9159 2.9252 4.0926 4.1998 4.7522 4.8783 5.0016 5.0594 5.3546 5.4304 5.5398 5.5975 5.6602 5.6752 5.9627 5.9869 6.1453 6.1815 6.6248 6.6281 8.1437 8.2701 8.4967 8.6288 8.7507 9.0320 9.1461 9.3044 9.4946 9.5516 9.7663 9.7926 9.9437 10.0483 10.0912 10.1170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0046 0.0000 0.0000 0.0000 0.0000 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 0.1353 0.1455 ( 9402 PWs) bands (ev): -5.7100 -5.7091 -5.6820 -5.6808 -5.6771 -5.6754 -5.6694 -5.6679 -3.6280 -3.6029 -3.5898 -3.5838 -3.5433 -3.5374 -3.5246 -3.5048 -3.4932 -3.4907 -3.4817 -3.4762 -3.4487 -3.4467 -2.3229 -2.3210 -2.1823 -2.1801 -2.1056 -2.1048 -0.4762 -0.4627 -0.4592 -0.4408 -0.4238 -0.4092 -0.4064 -0.3972 -0.3937 -0.3908 -0.3632 -0.3422 -0.3009 -0.2471 -0.2304 -0.2283 -0.1813 -0.1519 -0.1365 -0.1057 -0.1010 -0.0923 -0.0613 -0.0534 -0.0429 -0.0352 -0.0314 -0.0242 -0.0057 -0.0047 -0.0019 0.0002 0.0131 0.0141 0.1144 0.1615 0.1960 0.2191 0.2785 0.3019 1.0117 1.0192 1.3090 1.3148 1.8693 1.8701 2.4366 2.4601 2.5845 2.6203 4.0440 4.0509 4.1961 4.2954 4.5053 4.5244 4.9807 5.0004 5.3939 5.4531 5.6340 5.6480 5.8997 5.9360 6.5429 6.6475 6.9265 6.9302 8.1473 8.2572 8.3768 8.5580 8.7285 8.7929 9.5571 9.6707 9.8208 9.9036 10.0759 10.2551 10.6138 10.7827 10.8188 10.8974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7084 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1353 0.4365 ( 9360 PWs) bands (ev): -5.7099 -5.7091 -5.6811 -5.6796 -5.6761 -5.6753 -5.6683 -5.6678 -3.5887 -3.5834 -3.5796 -3.5770 -3.5369 -3.5346 -3.4984 -3.4963 -3.4857 -3.4813 -3.4761 -3.4707 -3.1716 -3.1687 -2.5141 -2.5093 -2.4591 -2.4468 -2.1454 -2.1375 -0.4927 -0.4811 -0.4669 -0.4557 -0.4272 -0.4206 -0.4095 -0.3994 -0.3942 -0.3898 -0.3721 -0.3526 -0.3373 -0.3220 -0.2564 -0.2114 -0.1834 -0.1609 -0.1318 -0.1211 -0.1087 -0.0961 -0.0824 -0.0664 -0.0542 -0.0453 -0.0346 -0.0267 -0.0104 -0.0060 -0.0000 0.0051 0.0073 0.0128 0.0263 0.0386 0.0629 0.1118 0.1859 0.2620 1.0263 1.0376 1.3643 1.3694 2.0284 2.0514 2.6995 2.7399 3.2780 3.3119 3.9686 3.9935 4.2065 4.2595 4.6676 4.7669 4.8900 4.9865 5.6158 5.6660 5.7395 5.8100 5.9527 6.0471 6.2744 6.3427 6.6017 6.6563 7.5729 7.7880 8.6600 8.7658 9.0008 9.1276 9.3084 9.3417 9.5421 9.5972 9.7892 9.9409 10.2780 10.3796 10.6408 10.7487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0312 0.0006 0.0000 0.0000 0.0000 0.0000 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 0.4196 0.2910 ( 9377 PWs) bands (ev): -5.6978 -5.6974 -5.6875 -5.6870 -5.6759 -5.6742 -5.6694 -5.6677 -3.5642 -3.5551 -3.5478 -3.5432 -3.5355 -3.5283 -3.5251 -3.5195 -3.5064 -3.5026 -3.5015 -3.4957 -3.0718 -3.0571 -2.6160 -2.6109 -2.3794 -2.3723 -2.2229 -2.2222 -0.4617 -0.4546 -0.4457 -0.4412 -0.4359 -0.4225 -0.4101 -0.4039 -0.3962 -0.3870 -0.3828 -0.3507 -0.3174 -0.3136 -0.2831 -0.2701 -0.1592 -0.1446 -0.1317 -0.1288 -0.1168 -0.1030 -0.0955 -0.0806 -0.0456 -0.0437 -0.0299 -0.0287 -0.0194 -0.0134 -0.0036 0.0013 0.0093 0.0136 0.0316 0.0432 0.0561 0.0779 0.1639 0.1663 1.0182 1.0295 1.2204 1.2316 1.9526 1.9569 2.8339 2.8521 2.9159 2.9252 4.0926 4.1998 4.7522 4.8783 5.0016 5.0594 5.3546 5.4304 5.5398 5.5975 5.6602 5.6752 5.9627 5.9869 6.1453 6.1815 6.6248 6.6281 8.1437 8.2701 8.4967 8.6288 8.7507 9.0320 9.1461 9.3044 9.4946 9.5516 9.7663 9.7926 9.9437 10.0483 10.0912 10.1170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0046 0.0000 0.0000 0.0000 0.0000 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 0.4196 0.5820 ( 9376 PWs) bands (ev): -5.6975 -5.6975 -5.6873 -5.6873 -5.6751 -5.6751 -5.6687 -5.6687 -3.5621 -3.5621 -3.5415 -3.5415 -3.5342 -3.5342 -3.5236 -3.5236 -3.5052 -3.5052 -3.5006 -3.5006 -2.7494 -2.7494 -2.7491 -2.7491 -2.4450 -2.4450 -2.4197 -2.4197 -0.4633 -0.4633 -0.4585 -0.4585 -0.4281 -0.4281 -0.4173 -0.4173 -0.3812 -0.3812 -0.3784 -0.3784 -0.3273 -0.3273 -0.3247 -0.3247 -0.1525 -0.1525 -0.1469 -0.1469 -0.1030 -0.1030 -0.0987 -0.0987 -0.0471 -0.0471 -0.0452 -0.0452 -0.0016 -0.0016 -0.0007 -0.0007 0.0176 0.0176 0.0188 0.0188 0.0385 0.0385 0.0410 0.0410 1.3543 1.3543 1.4387 1.4387 2.6039 2.6039 2.6047 2.6047 3.5216 3.5216 3.5379 3.5379 4.6040 4.6040 4.6234 4.6234 4.9664 4.9664 4.9780 4.9780 5.7023 5.7023 5.7295 5.7295 6.5169 6.5169 6.5295 6.5295 8.7090 8.7090 8.7472 8.7472 9.3051 9.3051 9.3760 9.3760 10.0537 10.0537 10.0856 10.0856 10.2320 10.2320 10.2508 10.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9424 0.9424 0.8666 0.8666 0.0000 0.0000 0.0000 0.0000 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 0.4196 0.0000 ( 9371 PWs) bands (ev): -5.6979 -5.6971 -5.6875 -5.6867 -5.6767 -5.6734 -5.6703 -5.6669 -3.5561 -3.5534 -3.5531 -3.5512 -3.5281 -3.5277 -3.5267 -3.5197 -3.5048 -3.5017 -3.4972 -3.4914 -3.2416 -3.2416 -2.3381 -2.3378 -2.3303 -2.3269 -2.2974 -2.2942 -0.4576 -0.4575 -0.4315 -0.4310 -0.4233 -0.4228 -0.4052 -0.4048 -0.3995 -0.3957 -0.3549 -0.3543 -0.2841 -0.2839 -0.2807 -0.2797 -0.1471 -0.1453 -0.1243 -0.1165 -0.1160 -0.1153 -0.0544 -0.0522 -0.0469 -0.0460 -0.0314 -0.0289 -0.0145 -0.0132 -0.0046 -0.0046 0.0111 0.0114 0.0837 0.0845 0.1255 0.1256 0.1890 0.1902 0.6085 0.6139 1.4586 1.4610 1.7305 1.7307 2.5744 2.5888 2.6172 2.6341 3.8695 3.8702 5.1049 5.1082 5.5264 5.5415 5.5456 5.5548 5.6668 5.6719 6.1354 6.1368 6.5275 6.5307 6.5310 6.5323 6.8873 6.8900 7.8780 7.8825 8.3376 8.3393 8.5883 8.6344 8.7669 8.8323 8.8468 8.8476 9.3610 9.3951 9.6323 9.6760 9.9652 9.9918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8826 0.8565 0.8534 0.8410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4332-0.1455 ( 9360 PWs) bands (ev): -5.7099 -5.7091 -5.6811 -5.6796 -5.6761 -5.6753 -5.6683 -5.6678 -3.5887 -3.5834 -3.5796 -3.5770 -3.5369 -3.5346 -3.4984 -3.4963 -3.4857 -3.4813 -3.4761 -3.4707 -3.1716 -3.1687 -2.5141 -2.5093 -2.4591 -2.4468 -2.1454 -2.1375 -0.4927 -0.4811 -0.4669 -0.4557 -0.4272 -0.4206 -0.4095 -0.3994 -0.3942 -0.3898 -0.3721 -0.3526 -0.3373 -0.3220 -0.2564 -0.2114 -0.1834 -0.1609 -0.1318 -0.1211 -0.1087 -0.0961 -0.0824 -0.0664 -0.0542 -0.0453 -0.0346 -0.0267 -0.0104 -0.0060 -0.0000 0.0051 0.0073 0.0128 0.0263 0.0386 0.0629 0.1118 0.1859 0.2620 1.0263 1.0376 1.3643 1.3694 2.0284 2.0514 2.6995 2.7399 3.2780 3.3119 3.9686 3.9935 4.2065 4.2595 4.6676 4.7669 4.8900 4.9865 5.6158 5.6660 5.7395 5.8100 5.9527 6.0471 6.2744 6.3427 6.6017 6.6563 7.5729 7.7880 8.6600 8.7658 9.0008 9.1276 9.3084 9.3417 9.5421 9.5972 9.7892 9.9409 10.2780 10.3796 10.6407 10.7486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0312 0.0006 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4332-0.7275 ( 9388 PWs) bands (ev): -5.7098 -5.7092 -5.6797 -5.6782 -5.6760 -5.6747 -5.6683 -5.6667 -3.5828 -3.5791 -3.5676 -3.5656 -3.5364 -3.5319 -3.4954 -3.4924 -3.4872 -3.4805 -3.4749 -3.4695 -2.8627 -2.8567 -2.7127 -2.6965 -2.4821 -2.4768 -2.2489 -2.2421 -0.4679 -0.4527 -0.4474 -0.4403 -0.4349 -0.4282 -0.4228 -0.4073 -0.3911 -0.3723 -0.3620 -0.3384 -0.3202 -0.3105 -0.2825 -0.2709 -0.1764 -0.1643 -0.1267 -0.1168 -0.1051 -0.1020 -0.0933 -0.0664 -0.0490 -0.0453 -0.0335 -0.0288 -0.0218 -0.0095 -0.0046 0.0038 0.0087 0.0143 0.0290 0.0432 0.0790 0.0838 0.0936 0.1124 0.5133 0.5353 1.3121 1.3156 1.9521 1.9735 2.6434 2.6541 3.6995 3.7120 3.8089 3.8402 4.9638 5.0734 5.1003 5.1624 5.6095 5.6657 5.8879 5.9078 6.0145 6.0807 6.2908 6.3031 6.3811 6.3974 6.5799 6.5922 7.7328 7.7535 8.2732 8.3036 8.4274 8.4592 8.8654 8.8865 9.3303 9.4394 9.5775 9.5972 9.7616 9.7881 10.1376 10.2426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1381 0.0611 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1489 0.0000 ( 9381 PWs) bands (ev): -5.7180 -5.7173 -5.6789 -5.6781 -5.6775 -5.6757 -5.6686 -5.6678 -3.6350 -3.6140 -3.6042 -3.5973 -3.5721 -3.5568 -3.5354 -3.5304 -3.4837 -3.4824 -3.4639 -3.4578 -3.4456 -3.4388 -2.3728 -2.3645 -2.1620 -2.1603 -2.0476 -2.0422 -0.4839 -0.4807 -0.4657 -0.4485 -0.4356 -0.4118 -0.4089 -0.3930 -0.3849 -0.3776 -0.3619 -0.3567 -0.3248 -0.2646 -0.2007 -0.1968 -0.1917 -0.1560 -0.1405 -0.1127 -0.0930 -0.0903 -0.0684 -0.0520 -0.0462 -0.0389 -0.0277 -0.0253 -0.0165 -0.0003 0.0042 0.0088 0.0110 0.0193 0.0530 0.1095 0.2297 0.2576 0.3927 0.4127 1.0711 1.0833 1.4487 1.4649 1.8870 1.9333 2.5864 2.6799 2.7214 2.7393 3.5837 3.6081 3.9706 4.0091 4.4333 4.5483 4.6708 4.6829 4.9122 5.0330 5.2935 5.4154 5.9647 6.0472 6.8944 6.9919 7.2969 7.3175 8.0728 8.1146 8.1784 8.5617 9.0907 9.2306 9.4682 9.7201 9.8438 9.9556 10.2607 10.3177 10.5230 10.6059 11.1132 11.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1489 0.2910 ( 9391 PWs) bands (ev): -5.7179 -5.7170 -5.6785 -5.6775 -5.6762 -5.6752 -5.6680 -5.6669 -3.6038 -3.5979 -3.5921 -3.5913 -3.5536 -3.5462 -3.4837 -3.4829 -3.4729 -3.4677 -3.4534 -3.4431 -3.3740 -3.3580 -2.4223 -2.4177 -2.3035 -2.2872 -2.1146 -2.1077 -0.4930 -0.4738 -0.4706 -0.4390 -0.4354 -0.4131 -0.4100 -0.4069 -0.3831 -0.3757 -0.3708 -0.3539 -0.3272 -0.2456 -0.2339 -0.2145 -0.1825 -0.1554 -0.1422 -0.1084 -0.0995 -0.0892 -0.0744 -0.0630 -0.0516 -0.0401 -0.0332 -0.0244 -0.0182 -0.0067 0.0037 0.0072 0.0151 0.0167 0.0700 0.1070 0.1400 0.1802 0.1972 0.2688 0.8582 0.8671 1.1670 1.1907 2.1948 2.2776 2.3554 2.3685 3.2603 3.2849 3.8757 4.0350 4.4158 4.5258 4.5806 4.6576 5.1382 5.2052 5.3877 5.3947 5.4983 5.6019 5.8302 5.8511 6.2900 6.3437 6.8862 6.9696 7.6938 8.1006 8.3991 8.4251 8.8011 9.0295 9.0641 9.1851 9.8040 9.8894 10.2164 10.2554 10.5371 10.5789 10.9600 10.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1489-0.5820 ( 9374 PWs) bands (ev): -5.7175 -5.7170 -5.6780 -5.6759 -5.6756 -5.6747 -5.6676 -5.6666 -3.5947 -3.5917 -3.5874 -3.5861 -3.5483 -3.5452 -3.4830 -3.4827 -3.4666 -3.4581 -3.4539 -3.4436 -3.0147 -3.0037 -2.7079 -2.7031 -2.4317 -2.4106 -2.1573 -2.1452 -0.5081 -0.4966 -0.4734 -0.4483 -0.4330 -0.4217 -0.4180 -0.4099 -0.3949 -0.3872 -0.3628 -0.3616 -0.3287 -0.3283 -0.2249 -0.1889 -0.1791 -0.1712 -0.1284 -0.1220 -0.1009 -0.0933 -0.0838 -0.0647 -0.0622 -0.0543 -0.0337 -0.0280 -0.0191 -0.0104 -0.0029 0.0044 0.0091 0.0212 0.0218 0.0292 0.1574 0.1701 0.2383 0.2641 0.6362 0.6511 0.9958 1.0064 1.9197 1.9894 3.0887 3.1284 3.7437 3.8263 3.8935 3.8974 4.2692 4.3800 5.0015 5.1178 5.2127 5.2510 5.7953 5.8599 6.0919 6.1119 6.1722 6.1821 6.2973 6.3110 6.5125 6.5545 7.0162 7.1255 8.4113 8.4305 8.5385 8.5771 9.1983 9.2034 9.6599 9.6853 9.8295 9.8448 10.0115 10.0650 10.2903 10.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9579 0.5093 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2707-0.2910 ( 9370 PWs) bands (ev): -5.6976 -5.6976 -5.6873 -5.6873 -5.6750 -5.6750 -5.6685 -5.6685 -3.5584 -3.5584 -3.5469 -3.5469 -3.5325 -3.5325 -3.5223 -3.5223 -3.5052 -3.5052 -3.4979 -3.4979 -2.9098 -2.9098 -2.8954 -2.8954 -2.2339 -2.2339 -2.2281 -2.2281 -0.4581 -0.4581 -0.4391 -0.4391 -0.4363 -0.4363 -0.4087 -0.4087 -0.3955 -0.3955 -0.3689 -0.3689 -0.2834 -0.2834 -0.2811 -0.2811 -0.1502 -0.1502 -0.1291 -0.1291 -0.1202 -0.1202 -0.0819 -0.0819 -0.0374 -0.0374 -0.0304 -0.0304 -0.0142 -0.0142 -0.0123 -0.0123 0.0197 0.0197 0.0239 0.0239 0.1551 0.1551 0.1790 0.1790 0.9386 0.9386 1.0271 1.0271 2.2734 2.2734 2.2812 2.2812 3.7052 3.7052 3.7856 3.7856 4.9341 4.9341 4.9924 4.9924 5.4489 5.4489 5.5428 5.5428 5.7992 5.7992 5.8182 5.8182 6.3830 6.3830 6.3977 6.3977 8.0352 8.0352 8.0535 8.0535 8.8040 8.8040 8.9570 8.9570 9.8148 9.8148 9.8353 9.8353 10.4201 10.4201 10.6238 10.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2707-0.0000 ( 9377 PWs) bands (ev): -5.6978 -5.6974 -5.6875 -5.6870 -5.6759 -5.6742 -5.6694 -5.6677 -3.5642 -3.5551 -3.5478 -3.5432 -3.5355 -3.5283 -3.5251 -3.5195 -3.5064 -3.5026 -3.5015 -3.4957 -3.0718 -3.0571 -2.6160 -2.6109 -2.3794 -2.3723 -2.2229 -2.2222 -0.4617 -0.4546 -0.4457 -0.4412 -0.4359 -0.4225 -0.4101 -0.4039 -0.3962 -0.3870 -0.3828 -0.3507 -0.3174 -0.3136 -0.2831 -0.2701 -0.1592 -0.1446 -0.1317 -0.1288 -0.1168 -0.1030 -0.0955 -0.0806 -0.0456 -0.0438 -0.0299 -0.0287 -0.0194 -0.0134 -0.0036 0.0013 0.0093 0.0136 0.0316 0.0432 0.0561 0.0779 0.1639 0.1663 1.0182 1.0295 1.2204 1.2316 1.9526 1.9569 2.8339 2.8521 2.9159 2.9252 4.0926 4.1998 4.7522 4.8783 5.0016 5.0594 5.3546 5.4304 5.5398 5.5975 5.6602 5.6752 5.9627 5.9869 6.1453 6.1815 6.6248 6.6281 8.1437 8.2701 8.4967 8.6288 8.7507 9.0320 9.1461 9.3044 9.4946 9.5516 9.7663 9.7926 9.9437 10.0483 10.0912 10.1170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0046 0.0000 0.0000 0.0000 0.0000 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 0.0136-0.1455 ( 9360 PWs) bands (ev): -5.7099 -5.7091 -5.6810 -5.6797 -5.6762 -5.6752 -5.6685 -5.6676 -3.5899 -3.5842 -3.5778 -3.5762 -3.5377 -3.5350 -3.4989 -3.4970 -3.4832 -3.4817 -3.4758 -3.4715 -3.1715 -3.1682 -2.5197 -2.5163 -2.4509 -2.4402 -2.1468 -2.1388 -0.4936 -0.4803 -0.4679 -0.4542 -0.4266 -0.4206 -0.4093 -0.3988 -0.3951 -0.3905 -0.3718 -0.3523 -0.3393 -0.3204 -0.2562 -0.2119 -0.1826 -0.1628 -0.1313 -0.1205 -0.1089 -0.0955 -0.0811 -0.0667 -0.0546 -0.0459 -0.0346 -0.0268 -0.0105 -0.0054 0.0005 0.0045 0.0067 0.0128 0.0274 0.0389 0.0636 0.1120 0.1816 0.2587 1.0537 1.0627 1.3349 1.3435 2.0236 2.0440 2.7143 2.7558 3.2805 3.3148 3.9638 3.9884 4.1962 4.2526 4.6638 4.7537 4.9080 4.9988 5.6083 5.6709 5.7460 5.8232 5.9471 6.0379 6.2725 6.3453 6.5985 6.6580 7.5692 7.7797 8.6703 8.7688 8.9988 9.1293 9.2977 9.3344 9.5391 9.5952 9.7916 9.9412 10.2970 10.3944 10.6386 10.7455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0393 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0136-0.7275 ( 9388 PWs) bands (ev): -5.7098 -5.7092 -5.6797 -5.6782 -5.6760 -5.6747 -5.6683 -5.6667 -3.5828 -3.5791 -3.5676 -3.5656 -3.5364 -3.5319 -3.4954 -3.4924 -3.4872 -3.4805 -3.4749 -3.4695 -2.8627 -2.8567 -2.7127 -2.6965 -2.4821 -2.4768 -2.2489 -2.2421 -0.4679 -0.4527 -0.4474 -0.4403 -0.4349 -0.4282 -0.4228 -0.4073 -0.3911 -0.3723 -0.3620 -0.3384 -0.3202 -0.3105 -0.2825 -0.2709 -0.1764 -0.1643 -0.1267 -0.1168 -0.1051 -0.1020 -0.0933 -0.0664 -0.0490 -0.0453 -0.0335 -0.0288 -0.0218 -0.0095 -0.0046 0.0038 0.0087 0.0143 0.0290 0.0432 0.0790 0.0838 0.0936 0.1124 0.5133 0.5353 1.3121 1.3156 1.9521 1.9735 2.6434 2.6541 3.6995 3.7120 3.8089 3.8402 4.9638 5.0734 5.1003 5.1624 5.6095 5.6657 5.8879 5.9078 6.0145 6.0807 6.2908 6.3031 6.3811 6.3974 6.5799 6.5922 7.7328 7.7535 8.2732 8.3036 8.4274 8.4592 8.8654 8.8865 9.3303 9.4394 9.5775 9.5972 9.7616 9.7881 10.1376 10.2425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1381 0.0611 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8393-0.5820 ( 9380 PWs) bands (ev): -5.7174 -5.7174 -5.6781 -5.6781 -5.6755 -5.6755 -5.6677 -5.6677 -3.5963 -3.5963 -3.5935 -3.5935 -3.5516 -3.5516 -3.4834 -3.4834 -3.4579 -3.4579 -3.4524 -3.4524 -3.1988 -3.1988 -2.7674 -2.7674 -2.2499 -2.2499 -2.0738 -2.0738 -0.5312 -0.5312 -0.4775 -0.4775 -0.4172 -0.4172 -0.4067 -0.4067 -0.3849 -0.3849 -0.3700 -0.3700 -0.3419 -0.3419 -0.1921 -0.1921 -0.1701 -0.1701 -0.1237 -0.1237 -0.0878 -0.0878 -0.0781 -0.0781 -0.0578 -0.0578 -0.0296 -0.0296 -0.0092 -0.0092 0.0013 0.0013 0.0096 0.0096 0.0194 0.0194 0.2036 0.2036 0.3733 0.3733 1.2367 1.2367 1.3068 1.3068 1.7319 1.7319 3.1259 3.1259 3.2059 3.2059 3.7204 3.7204 3.9326 3.9326 4.3347 4.3347 4.8543 4.8543 5.9309 5.9309 5.9839 5.9839 6.1063 6.1063 6.2911 6.2911 6.4158 6.4158 7.7537 7.7537 8.2148 8.2148 8.3013 8.3013 9.3813 9.3813 9.8491 9.8491 10.1401 10.1401 10.8309 10.8309 11.3116 11.3116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8393-0.2910 ( 9374 PWs) bands (ev): -5.7175 -5.7170 -5.6780 -5.6759 -5.6756 -5.6747 -5.6676 -5.6666 -3.5947 -3.5917 -3.5874 -3.5861 -3.5483 -3.5452 -3.4830 -3.4827 -3.4666 -3.4581 -3.4539 -3.4436 -3.0147 -3.0037 -2.7079 -2.7031 -2.4317 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0.0373 0.0373 0.0821 0.0821 0.1362 0.1362 0.1667 0.1667 0.8078 0.8078 2.3712 2.3712 3.5992 3.5992 3.6311 3.6311 3.7391 3.7391 4.9176 4.9176 5.0495 5.0495 5.6671 5.6671 5.7584 5.7584 6.1871 6.1871 6.5246 6.5246 6.5788 6.5788 7.0666 7.0666 7.1821 7.1821 8.4621 8.4621 8.6643 8.6643 9.0388 9.0388 9.0744 9.0744 9.6783 9.6783 9.7171 9.7171 9.8006 9.8006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9031 0.9031 0.1482 0.1482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2843 0.1455 ( 9402 PWs) bands (ev): -5.7100 -5.7091 -5.6820 -5.6808 -5.6771 -5.6754 -5.6694 -5.6679 -3.6280 -3.6029 -3.5898 -3.5838 -3.5433 -3.5374 -3.5246 -3.5048 -3.4932 -3.4907 -3.4817 -3.4762 -3.4487 -3.4467 -2.3229 -2.3210 -2.1823 -2.1801 -2.1056 -2.1048 -0.4762 -0.4627 -0.4592 -0.4408 -0.4238 -0.4092 -0.4064 -0.3972 -0.3937 -0.3908 -0.3632 -0.3422 -0.3009 -0.2471 -0.2304 -0.2283 -0.1813 -0.1519 -0.1365 -0.1057 -0.1010 -0.0923 -0.0613 -0.0534 -0.0429 -0.0352 -0.0314 -0.0242 -0.0057 -0.0047 -0.0019 0.0002 0.0131 0.0141 0.1144 0.1615 0.1960 0.2191 0.2785 0.3019 1.0117 1.0192 1.3090 1.3148 1.8693 1.8701 2.4366 2.4601 2.5845 2.6203 4.0440 4.0509 4.1961 4.2954 4.5053 4.5244 4.9807 5.0004 5.3939 5.4531 5.6340 5.6480 5.8997 5.9360 6.5429 6.6475 6.9265 6.9302 8.1473 8.2572 8.3768 8.5580 8.7285 8.7929 9.5571 9.6707 9.8208 9.9036 10.0759 10.2551 10.6138 10.7827 10.8188 10.8974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7084 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2843 0.4365 ( 9360 PWs) bands (ev): -5.7099 -5.7091 -5.6811 -5.6796 -5.6761 -5.6753 -5.6683 -5.6678 -3.5887 -3.5834 -3.5796 -3.5770 -3.5369 -3.5346 -3.4984 -3.4963 -3.4857 -3.4813 -3.4761 -3.4707 -3.1716 -3.1687 -2.5141 -2.5093 -2.4591 -2.4468 -2.1454 -2.1375 -0.4927 -0.4811 -0.4669 -0.4557 -0.4272 -0.4206 -0.4095 -0.3994 -0.3942 -0.3898 -0.3721 -0.3526 -0.3373 -0.3220 -0.2564 -0.2114 -0.1834 -0.1609 -0.1318 -0.1211 -0.1087 -0.0961 -0.0824 -0.0664 -0.0542 -0.0453 -0.0346 -0.0267 -0.0104 -0.0060 -0.0000 0.0051 0.0073 0.0128 0.0263 0.0386 0.0629 0.1118 0.1859 0.2620 1.0263 1.0376 1.3643 1.3694 2.0284 2.0514 2.6995 2.7399 3.2780 3.3119 3.9686 3.9935 4.2065 4.2595 4.6676 4.7669 4.8900 4.9865 5.6158 5.6660 5.7395 5.8100 5.9527 6.0471 6.2744 6.3427 6.6017 6.6563 7.5729 7.7880 8.6600 8.7658 9.0008 9.1276 9.3084 9.3417 9.5421 9.5972 9.7892 9.9409 10.2780 10.3796 10.6407 10.7486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0312 0.0006 0.0000 0.0000 0.0000 0.0000 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 0.5686-0.2910 ( 9370 PWs) bands (ev): -5.6976 -5.6976 -5.6873 -5.6873 -5.6750 -5.6750 -5.6685 -5.6685 -3.5584 -3.5584 -3.5469 -3.5469 -3.5325 -3.5325 -3.5223 -3.5223 -3.5052 -3.5052 -3.4979 -3.4979 -2.9098 -2.9098 -2.8954 -2.8954 -2.2339 -2.2339 -2.2281 -2.2281 -0.4581 -0.4581 -0.4391 -0.4391 -0.4363 -0.4363 -0.4087 -0.4087 -0.3955 -0.3955 -0.3689 -0.3689 -0.2834 -0.2834 -0.2811 -0.2811 -0.1502 -0.1502 -0.1291 -0.1291 -0.1202 -0.1202 -0.0819 -0.0819 -0.0374 -0.0374 -0.0304 -0.0304 -0.0142 -0.0142 -0.0123 -0.0123 0.0197 0.0197 0.0239 0.0239 0.1551 0.1551 0.1790 0.1790 0.9386 0.9386 1.0271 1.0271 2.2734 2.2734 2.2812 2.2812 3.7052 3.7052 3.7856 3.7856 4.9341 4.9341 4.9924 4.9924 5.4489 5.4489 5.5428 5.5428 5.7992 5.7992 5.8182 5.8182 6.3830 6.3830 6.3977 6.3977 8.0352 8.0352 8.0535 8.0535 8.8040 8.8040 8.9570 8.9570 9.8148 9.8148 9.8353 9.8353 10.4201 10.4201 10.6238 10.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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5.6480 5.8997 5.9360 6.5429 6.6475 6.9265 6.9302 8.1473 8.2572 8.3768 8.5580 8.7285 8.7929 9.5571 9.6707 9.8208 9.9036 10.0759 10.2551 10.6139 10.7828 10.8188 10.8974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7084 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.1353 0.4365 ( 9360 PWs) bands (ev): -5.7099 -5.7091 -5.6810 -5.6797 -5.6762 -5.6752 -5.6685 -5.6676 -3.5899 -3.5842 -3.5778 -3.5762 -3.5377 -3.5350 -3.4989 -3.4970 -3.4832 -3.4817 -3.4758 -3.4715 -3.1715 -3.1682 -2.5197 -2.5163 -2.4510 -2.4402 -2.1468 -2.1388 -0.4936 -0.4803 -0.4679 -0.4542 -0.4266 -0.4206 -0.4093 -0.3988 -0.3951 -0.3905 -0.3718 -0.3523 -0.3393 -0.3204 -0.2562 -0.2119 -0.1826 -0.1628 -0.1313 -0.1205 -0.1089 -0.0955 -0.0811 -0.0667 -0.0546 -0.0459 -0.0346 -0.0268 -0.0105 -0.0054 0.0005 0.0045 0.0067 0.0128 0.0274 0.0389 0.0636 0.1120 0.1816 0.2587 1.0537 1.0627 1.3349 1.3435 2.0236 2.0440 2.7143 2.7558 3.2805 3.3148 3.9638 3.9884 4.1962 4.2526 4.6638 4.7537 4.9080 4.9988 5.6083 5.6709 5.7460 5.8232 5.9471 6.0379 6.2725 6.3453 6.5985 6.6580 7.5692 7.7797 8.6703 8.7688 8.9988 9.1293 9.2977 9.3344 9.5391 9.5952 9.7916 9.9412 10.2970 10.3944 10.6386 10.7448 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 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2.7143 2.7558 3.2805 3.3148 3.9638 3.9884 4.1962 4.2526 4.6638 4.7537 4.9080 4.9988 5.6083 5.6709 5.7460 5.8232 5.9471 6.0379 6.2725 6.3453 6.5985 6.6580 7.5692 7.7797 8.6703 8.7688 8.9988 9.1293 9.2977 9.3344 9.5391 9.5952 9.7916 9.9412 10.2970 10.3944 10.6386 10.7455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0393 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2707-0.2910 ( 9370 PWs) bands (ev): -5.6976 -5.6976 -5.6873 -5.6873 -5.6750 -5.6750 -5.6685 -5.6685 -3.5584 -3.5584 -3.5469 -3.5469 -3.5325 -3.5325 -3.5223 -3.5223 -3.5052 -3.5052 -3.4979 -3.4979 -2.9098 -2.9098 -2.8954 -2.8954 -2.2339 -2.2339 -2.2281 -2.2281 -0.4581 -0.4581 -0.4391 -0.4391 -0.4363 -0.4363 -0.4087 -0.4087 -0.3955 -0.3955 -0.3689 -0.3689 -0.2834 -0.2834 -0.2811 -0.2811 -0.1502 -0.1502 -0.1291 -0.1291 -0.1202 -0.1202 -0.0819 -0.0819 -0.0374 -0.0374 -0.0304 -0.0304 -0.0142 -0.0142 -0.0123 -0.0123 0.0197 0.0197 0.0239 0.0239 0.1551 0.1551 0.1790 0.1790 0.9386 0.9386 1.0271 1.0271 2.2734 2.2734 2.2812 2.2812 3.7052 3.7052 3.7856 3.7856 4.9341 4.9341 4.9924 4.9924 5.4489 5.4489 5.5428 5.5428 5.7992 5.7992 5.8182 5.8182 6.3830 6.3830 6.3977 6.3977 8.0352 8.0352 8.0535 8.0535 8.8040 8.8040 8.9570 8.9570 9.8148 9.8148 9.8353 9.8353 10.4201 10.4201 10.6238 10.6240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0136-0.1455 ( 9360 PWs) bands (ev): -5.7099 -5.7091 -5.6811 -5.6796 -5.6761 -5.6753 -5.6683 -5.6678 -3.5887 -3.5834 -3.5796 -3.5770 -3.5369 -3.5346 -3.4984 -3.4963 -3.4857 -3.4813 -3.4761 -3.4707 -3.1716 -3.1687 -2.5141 -2.5093 -2.4591 -2.4468 -2.1454 -2.1375 -0.4927 -0.4811 -0.4669 -0.4557 -0.4272 -0.4206 -0.4095 -0.3994 -0.3942 -0.3898 -0.3721 -0.3526 -0.3373 -0.3220 -0.2564 -0.2114 -0.1834 -0.1609 -0.1318 -0.1211 -0.1087 -0.0961 -0.0824 -0.0664 -0.0542 -0.0453 -0.0346 -0.0267 -0.0104 -0.0060 -0.0000 0.0051 0.0073 0.0128 0.0263 0.0386 0.0629 0.1118 0.1859 0.2620 1.0263 1.0376 1.3643 1.3694 2.0284 2.0514 2.6995 2.7399 3.2780 3.3119 3.9686 3.9935 4.2065 4.2595 4.6676 4.7669 4.8900 4.9865 5.6158 5.6660 5.7395 5.8100 5.9527 6.0471 6.2744 6.3427 6.6017 6.6563 7.5729 7.7880 8.6600 8.7658 9.0008 9.1276 9.3084 9.3417 9.5421 9.5972 9.7892 9.9409 10.2780 10.3796 10.6408 10.7486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0312 0.0006 0.0000 0.0000 0.0000 0.0000 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 = 0.5000-0.0136-0.7275 ( 9388 PWs) bands (ev): -5.7098 -5.7092 -5.6797 -5.6782 -5.6760 -5.6747 -5.6683 -5.6667 -3.5828 -3.5791 -3.5676 -3.5656 -3.5364 -3.5319 -3.4954 -3.4924 -3.4872 -3.4805 -3.4749 -3.4695 -2.8627 -2.8567 -2.7127 -2.6965 -2.4821 -2.4768 -2.2489 -2.2421 -0.4679 -0.4527 -0.4474 -0.4403 -0.4349 -0.4282 -0.4228 -0.4073 -0.3911 -0.3723 -0.3620 -0.3384 -0.3202 -0.3105 -0.2825 -0.2709 -0.1764 -0.1643 -0.1267 -0.1168 -0.1051 -0.1020 -0.0933 -0.0664 -0.0490 -0.0453 -0.0335 -0.0288 -0.0218 -0.0095 -0.0046 0.0038 0.0087 0.0143 0.0290 0.0432 0.0790 0.0838 0.0936 0.1124 0.5133 0.5353 1.3121 1.3156 1.9521 1.9735 2.6434 2.6541 3.6995 3.7120 3.8089 3.8402 4.9638 5.0734 5.1003 5.1624 5.6095 5.6657 5.8879 5.9078 6.0145 6.0807 6.2908 6.3031 6.3811 6.3974 6.5799 6.5922 7.7328 7.7535 8.2732 8.3036 8.4274 8.4592 8.8654 8.8865 9.3303 9.4394 9.5775 9.5972 9.7616 9.7881 10.1375 10.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1381 0.0611 0.0000 0.0000 0.0000 0.0000 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 6.5550 ev ! total energy = -905.87297769 Ry Harris-Foulkes estimate = -905.87297769 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -431.38292650 Ry hartree contribution = 303.35608015 Ry xc contribution = -301.79865583 Ry ewald contribution = -476.04710608 Ry smearing contrib. (-TS) = -0.00036942 Ry convergence has been achieved in 22 iterations Writing output data file TlxZnSbx2.save init_run : 20.70s CPU 37.59s WALL ( 1 calls) electrons : 1146.14s CPU 1167.81s WALL ( 1 calls) Called by init_run: wfcinit : 16.97s CPU 17.83s WALL ( 1 calls) potinit : 0.69s CPU 2.80s WALL ( 1 calls) Called by electrons: c_bands : 972.89s CPU 990.56s WALL ( 23 calls) sum_band : 150.14s CPU 151.90s WALL ( 23 calls) v_of_rho : 0.61s CPU 2.07s WALL ( 23 calls) v_h : 0.11s CPU 0.17s WALL ( 23 calls) v_xc : 0.49s CPU 1.39s WALL ( 23 calls) newd : 22.20s CPU 22.50s WALL ( 23 calls) mix_rho : 0.81s CPU 1.78s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.69s CPU 2.03s WALL ( 1692 calls) cegterg : 932.56s CPU 949.50s WALL ( 828 calls) Called by sum_band: sum_band:bec : 18.06s CPU 18.28s WALL ( 828 calls) addusdens : 8.49s CPU 8.60s WALL ( 23 calls) Called by *egterg: h_psi : 518.38s CPU 523.44s WALL ( 2993 calls) s_psi : 75.68s CPU 76.11s WALL ( 2993 calls) g_psi : 0.69s CPU 0.71s WALL ( 2129 calls) cdiaghg : 206.88s CPU 207.46s WALL ( 2921 calls) cegterg:over : 59.95s CPU 59.70s WALL ( 2129 calls) cegterg:upda : 18.26s CPU 18.47s WALL ( 2129 calls) cegterg:last : 11.98s CPU 12.05s WALL ( 828 calls) Called by h_psi: h_psi:vloc : 381.10s CPU 383.99s WALL ( 2993 calls) h_psi:vnl : 136.20s CPU 138.17s WALL ( 2993 calls) add_vuspsi : 59.22s CPU 61.06s WALL ( 2993 calls) General routines calbec : 109.38s CPU 109.53s WALL ( 3821 calls) fft : 1.77s CPU 2.31s WALL ( 707 calls) ffts : 0.16s CPU 0.26s WALL ( 184 calls) fftw : 437.74s CPU 439.77s WALL ( 1041860 calls) interpolate : 0.43s CPU 0.56s WALL ( 184 calls) Parallel routines fft_scatter : 253.49s CPU 250.63s WALL ( 1042751 calls) PWSCF : 19m45.20s CPU 21m 4.46s WALL This run was terminated on: 3:17:36 30Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=