Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:47:22 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 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 68 60 16 2498 2080 301 Max 69 61 17 2502 2101 305 Sum 4919 4371 1207 179969 150377 21821 bravais-lattice index = 14 lattice parameter (alat) = 17.0899 a.u. unit-cell volume = 3450.3633 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 17.089933 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.521287 celldm(5)= -0.521287 celldm(6)= 0.042574 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.042574 0.999093 0.000000 ) a(3) = ( -0.521287 -0.499547 0.691891 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.042612 0.722657 ) b(2) = ( 0.000000 1.000907 0.722657 ) b(3) = ( 0.000000 0.000000 1.445314 ) PseudoPot. # 1 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. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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) Pb 14.00 207.20000 Pb( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.4787131 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4995467 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5212869 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4995467 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3613286), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7226572), wk = 0.0277778 k( 4) = ( 0.0000000 0.3336358 0.2408857), wk = 0.0555556 k( 5) = ( 0.0000000 0.3336358 0.6022143), wk = 0.0555556 k( 6) = ( 0.0000000 0.3336358 -0.4817715), wk = 0.0555556 k( 7) = ( 0.0000000 0.3336358 -0.1204429), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0142041 0.2408857), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0142041 0.6022143), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0142041 -0.4817715), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0142041 -0.1204429), wk = 0.0555556 k( 12) = ( 0.3333333 0.3194317 0.4817715), wk = 0.0555556 k( 13) = ( 0.3333333 0.3194317 0.8431001), wk = 0.0555556 k( 14) = ( 0.3333333 0.3194317 -0.2408857), wk = 0.0555556 k( 15) = ( 0.3333333 0.3194317 0.1204429), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3478400 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3478400 0.3613286), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3478400 -0.7226572), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 179969 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 150377 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.69 Mb ( 548, 202) NL pseudopotentials 2.27 Mb ( 274, 544) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2502) G-vector shells 0.01 Mb ( 1208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.76 Mb ( 548, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.35 Mb ( 544, 2, 202) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 167.98077, renormalised to 168.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 16.9 secs per-process dynamical memory: 95.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 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 = 2.43E-04, avg # of iterations = 3.3 total cpu time spent up to now is 87.4 secs total energy = -1373.26513596 Ry Harris-Foulkes estimate = -1373.55344856 Ry estimated scf accuracy < 0.39578641 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 4.7 total cpu time spent up to now is 132.6 secs total energy = -1373.21079637 Ry Harris-Foulkes estimate = -1373.54951202 Ry estimated scf accuracy < 1.09784977 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 5.7 total cpu time spent up to now is 202.4 secs total energy = -1335.06483264 Ry Harris-Foulkes estimate = -1380.37601396 Ry estimated scf accuracy < 30955.10544930 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 5.3 total cpu time spent up to now is 260.8 secs total energy = -1373.39473906 Ry Harris-Foulkes estimate = -1373.18613988 Ry estimated scf accuracy < 0.20555569 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 3.0 total cpu time spent up to now is 295.9 secs total energy = -1373.39221295 Ry Harris-Foulkes estimate = -1373.44941407 Ry estimated scf accuracy < 4.41051306 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 329.0 secs total energy = -1373.43745512 Ry Harris-Foulkes estimate = -1373.43737456 Ry estimated scf accuracy < 0.11915570 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 360.7 secs total energy = -1373.43420338 Ry Harris-Foulkes estimate = -1373.44229447 Ry estimated scf accuracy < 0.49110992 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 391.6 secs total energy = -1373.43817828 Ry Harris-Foulkes estimate = -1373.43853494 Ry estimated scf accuracy < 0.10399625 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-05, avg # of iterations = 1.0 total cpu time spent up to now is 420.7 secs total energy = -1373.43812046 Ry Harris-Foulkes estimate = -1373.43831071 Ry estimated scf accuracy < 0.09178904 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-05, avg # of iterations = 1.0 total cpu time spent up to now is 449.6 secs total energy = -1373.43796109 Ry Harris-Foulkes estimate = -1373.43829145 Ry estimated scf accuracy < 0.09008116 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 478.0 secs total energy = -1373.43800797 Ry Harris-Foulkes estimate = -1373.43807723 Ry estimated scf accuracy < 0.07309961 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 1.0 total cpu time spent up to now is 507.2 secs total energy = -1373.43308328 Ry Harris-Foulkes estimate = -1373.43810037 Ry estimated scf accuracy < 0.07393012 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 2.0 total cpu time spent up to now is 539.8 secs total energy = -1373.43243656 Ry Harris-Foulkes estimate = -1373.44225625 Ry estimated scf accuracy < 0.41913462 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 2.0 total cpu time spent up to now is 571.8 secs total energy = -1373.43418611 Ry Harris-Foulkes estimate = -1373.44032399 Ry estimated scf accuracy < 0.28741266 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 2.0 total cpu time spent up to now is 602.3 secs total energy = -1373.43700486 Ry Harris-Foulkes estimate = -1373.43754640 Ry estimated scf accuracy < 0.02161283 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 2.0 total cpu time spent up to now is 633.1 secs total energy = -1373.43728790 Ry Harris-Foulkes estimate = -1373.43735162 Ry estimated scf accuracy < 0.00135568 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-07, avg # of iterations = 2.8 total cpu time spent up to now is 664.7 secs total energy = -1373.43731346 Ry Harris-Foulkes estimate = -1373.43732216 Ry estimated scf accuracy < 0.00014528 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 696.8 secs total energy = -1373.43731240 Ry Harris-Foulkes estimate = -1373.43733025 Ry estimated scf accuracy < 0.00073381 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 728.1 secs total energy = -1373.43731954 Ry Harris-Foulkes estimate = -1373.43732233 Ry estimated scf accuracy < 0.00004794 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 760.2 secs total energy = -1373.43731852 Ry Harris-Foulkes estimate = -1373.43732425 Ry estimated scf accuracy < 0.00022492 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 792.6 secs total energy = -1373.43731510 Ry Harris-Foulkes estimate = -1373.43732770 Ry estimated scf accuracy < 0.00057727 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 825.9 secs total energy = -1373.43731289 Ry Harris-Foulkes estimate = -1373.43732973 Ry estimated scf accuracy < 0.00076494 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 857.3 secs total energy = -1373.43731871 Ry Harris-Foulkes estimate = -1373.43732441 Ry estimated scf accuracy < 0.00023355 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 888.0 secs total energy = -1373.43731879 Ry Harris-Foulkes estimate = -1373.43732402 Ry estimated scf accuracy < 0.00022294 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 2.0 total cpu time spent up to now is 919.5 secs total energy = -1373.43732075 Ry Harris-Foulkes estimate = -1373.43732217 Ry estimated scf accuracy < 0.00004691 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 949.4 secs total energy = -1373.43732138 Ry Harris-Foulkes estimate = -1373.43732180 Ry estimated scf accuracy < 0.00001466 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 979.6 secs total energy = -1373.43732146 Ry Harris-Foulkes estimate = -1373.43732173 Ry estimated scf accuracy < 0.00000531 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1010.4 secs total energy = -1373.43732141 Ry Harris-Foulkes estimate = -1373.43732179 Ry estimated scf accuracy < 0.00001566 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1040.6 secs total energy = -1373.43732151 Ry Harris-Foulkes estimate = -1373.43732165 Ry estimated scf accuracy < 0.00000105 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1075.6 secs total energy = -1373.43732090 Ry Harris-Foulkes estimate = -1373.43732231 Ry estimated scf accuracy < 0.00006411 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1112.1 secs total energy = -1373.43732073 Ry Harris-Foulkes estimate = -1373.43732250 Ry estimated scf accuracy < 0.00008389 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1147.7 secs total energy = -1373.43732138 Ry Harris-Foulkes estimate = -1373.43732182 Ry estimated scf accuracy < 0.00001887 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1180.4 secs total energy = -1373.43732143 Ry Harris-Foulkes estimate = -1373.43732180 Ry estimated scf accuracy < 0.00001518 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1213.5 secs total energy = -1373.43732152 Ry Harris-Foulkes estimate = -1373.43732169 Ry estimated scf accuracy < 0.00000615 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1245.0 secs total energy = -1373.43732154 Ry Harris-Foulkes estimate = -1373.43732166 Ry estimated scf accuracy < 0.00000332 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1276.9 secs total energy = -1373.43732153 Ry Harris-Foulkes estimate = -1373.43732170 Ry estimated scf accuracy < 0.00000755 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1308.4 secs total energy = -1373.43732158 Ry Harris-Foulkes estimate = -1373.43732163 Ry estimated scf accuracy < 0.00000074 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1340.8 secs total energy = -1373.43732148 Ry Harris-Foulkes estimate = -1373.43732174 Ry estimated scf accuracy < 0.00001165 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1373.1 secs total energy = -1373.43732160 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000014 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1407.0 secs total energy = -1373.43732156 Ry Harris-Foulkes estimate = -1373.43732167 Ry estimated scf accuracy < 0.00000526 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1442.6 secs total energy = -1373.43732156 Ry Harris-Foulkes estimate = -1373.43732166 Ry estimated scf accuracy < 0.00000426 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1477.9 secs total energy = -1373.43732154 Ry Harris-Foulkes estimate = -1373.43732168 Ry estimated scf accuracy < 0.00000564 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1513.7 secs total energy = -1373.43732158 Ry Harris-Foulkes estimate = -1373.43732165 Ry estimated scf accuracy < 0.00000283 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1547.1 secs total energy = -1373.43732160 Ry Harris-Foulkes estimate = -1373.43732163 Ry estimated scf accuracy < 0.00000106 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1579.7 secs total energy = -1373.43732160 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000079 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1611.9 secs total energy = -1373.43732160 Ry Harris-Foulkes estimate = -1373.43732163 Ry estimated scf accuracy < 0.00000132 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1643.1 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000017 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1675.0 secs total energy = -1373.43732160 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000085 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1707.0 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000006 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1742.6 secs total energy = -1373.43732156 Ry Harris-Foulkes estimate = -1373.43732167 Ry estimated scf accuracy < 0.00000532 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1778.5 secs total energy = -1373.43732159 Ry Harris-Foulkes estimate = -1373.43732163 Ry estimated scf accuracy < 0.00000195 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.8 total cpu time spent up to now is 1812.8 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000041 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1845.9 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000057 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1878.3 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000021 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1910.5 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000034 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1943.7 secs total energy = -1373.43732160 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000095 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1977.1 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732161 Ry estimated scf accuracy < 0.00000005 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2010.2 secs total energy = -1373.43732160 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000094 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2043.5 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732161 Ry estimated scf accuracy < 0.00000001 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-12, avg # of iterations = 2.1 total cpu time spent up to now is 2076.4 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000040 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-12, avg # of iterations = 2.9 total cpu time spent up to now is 2111.7 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000023 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-12, avg # of iterations = 2.7 total cpu time spent up to now is 2146.7 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000017 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2179.4 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000022 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2213.0 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732161 Ry estimated scf accuracy < 0.00000008 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2246.5 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000015 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2279.8 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732162 Ry estimated scf accuracy < 0.00000019 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2313.9 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732161 Ry estimated scf accuracy < 0.00000001 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2346.2 secs total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732161 Ry estimated scf accuracy < 0.00000011 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2378.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18799 PWs) bands (ev): -10.2283 -10.2283 -10.2265 -10.2265 -10.2141 -10.2141 -10.2127 -10.2127 -7.6812 -7.6812 -7.6730 -7.6730 -7.6646 -7.6646 -7.6571 -7.6571 -7.6491 -7.6491 -7.6486 -7.6486 -4.3507 -4.3507 -4.3497 -4.3497 -4.3393 -4.3393 -4.3337 -4.3337 -4.3191 -4.3191 -4.3177 -4.3177 -4.2977 -4.2977 -4.2961 -4.2961 -4.2952 -4.2952 -4.2936 -4.2936 -4.2819 -4.2819 -4.2802 -4.2802 -4.2703 -4.2703 -4.2698 -4.2698 -4.2674 -4.2674 -4.2668 -4.2668 -3.6019 -3.6019 -2.8020 -2.8020 -2.7425 -2.7425 -2.7402 -2.7402 -2.5163 -2.5163 -2.4560 -2.4560 -2.2344 -2.2344 -2.2265 -2.2265 -2.2118 -2.2118 -2.2011 -2.2011 -2.1869 -2.1869 -2.1826 -2.1826 -2.1456 -2.1456 -2.1446 -2.1446 -2.1407 -2.1407 -2.1023 -2.1023 -2.0865 -2.0865 -2.0823 -2.0823 -2.0661 -2.0661 -2.0472 -2.0472 -2.0405 -2.0405 -2.0332 -2.0332 -2.0316 -2.0316 -2.0165 -2.0165 -2.0120 -2.0120 -1.8408 -1.8408 -1.7869 -1.7869 -1.7615 -1.7615 -1.7613 -1.7613 -1.6547 -1.6547 -0.5109 -0.5109 0.7093 0.7093 1.7750 1.7750 1.7793 1.7793 1.7820 1.7820 1.8153 1.8153 2.0434 2.0434 2.3273 2.3273 2.4599 2.4599 2.4741 2.4741 5.2616 5.2616 5.5393 5.5393 5.5570 5.5570 5.6676 5.6676 5.8559 5.8559 5.9807 5.9807 6.0509 6.0509 6.1434 6.1434 6.4680 6.4680 6.7274 6.7274 6.8650 6.8650 6.8877 6.8877 6.9913 6.9913 7.2562 7.2562 7.4329 7.4329 7.4717 7.4717 7.4740 7.4740 7.8992 7.8992 8.2494 8.2494 8.8356 8.8356 8.9475 8.9475 9.2368 9.2368 9.4187 9.4187 9.6897 9.6897 9.8080 9.8080 9.9764 9.9764 10.1705 10.1705 10.3387 10.3387 10.3442 10.3442 10.4456 10.4456 10.4681 10.4681 10.9860 10.9860 11.0248 11.0248 11.1786 11.1786 11.4238 11.4238 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3613 ( 18758 PWs) bands (ev): -10.2278 -10.2278 -10.2269 -10.2269 -10.2140 -10.2140 -10.2129 -10.2129 -7.6792 -7.6792 -7.6751 -7.6751 -7.6638 -7.6638 -7.6577 -7.6577 -7.6491 -7.6491 -7.6487 -7.6487 -4.3555 -4.3555 -4.3477 -4.3477 -4.3417 -4.3417 -4.3267 -4.3267 -4.3217 -4.3217 -4.3166 -4.3166 -4.3021 -4.3021 -4.2974 -4.2974 -4.2927 -4.2927 -4.2876 -4.2876 -4.2834 -4.2834 -4.2783 -4.2783 -4.2761 -4.2761 -4.2721 -4.2721 -4.2689 -4.2689 -4.2655 -4.2655 -3.4359 -3.4359 -2.8656 -2.8656 -2.8198 -2.8198 -2.7416 -2.7416 -2.5316 -2.5316 -2.4985 -2.4985 -2.2257 -2.2257 -2.2140 -2.2140 -2.2013 -2.2013 -2.1946 -2.1946 -2.1835 -2.1835 -2.1760 -2.1760 -2.1585 -2.1585 -2.1438 -2.1438 -2.1245 -2.1245 -2.1107 -2.1107 -2.1007 -2.1007 -2.0950 -2.0950 -2.0819 -2.0819 -2.0667 -2.0667 -2.0405 -2.0405 -2.0330 -2.0330 -2.0289 -2.0289 -2.0136 -2.0136 -1.9958 -1.9958 -1.9086 -1.9086 -1.8734 -1.8734 -1.8177 -1.8177 -1.7986 -1.7986 -1.5897 -1.5897 -0.2313 -0.2313 0.5608 0.5608 1.0672 1.0672 1.6627 1.6627 2.0398 2.0398 2.0588 2.0588 2.5331 2.5331 2.6941 2.6941 2.8054 2.8054 2.8689 2.8689 4.7934 4.7934 4.8985 4.8985 5.1616 5.1616 5.3043 5.3043 5.4869 5.4869 5.7377 5.7377 6.2206 6.2206 6.3532 6.3532 6.5218 6.5218 6.6856 6.6856 6.7401 6.7401 6.9875 6.9875 7.0163 7.0163 7.0831 7.0831 7.2218 7.2218 7.4151 7.4151 7.5913 7.5913 7.7115 7.7115 8.2527 8.2527 8.5863 8.5863 8.9175 8.9175 9.3283 9.3283 9.4293 9.4293 9.7252 9.7252 9.7747 9.7747 10.1121 10.1121 10.4434 10.4434 10.5214 10.5214 10.7916 10.7916 10.9277 10.9277 11.0352 11.0352 11.1159 11.1159 11.3277 11.3277 11.4764 11.4764 11.7923 11.7924 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.0000-0.7227 ( 18798 PWs) bands (ev): -10.2274 -10.2274 -10.2274 -10.2274 -10.2138 -10.2138 -10.2130 -10.2130 -7.6774 -7.6774 -7.6774 -7.6774 -7.6628 -7.6628 -7.6582 -7.6582 -7.6491 -7.6491 -7.6487 -7.6487 -4.3553 -4.3553 -4.3538 -4.3538 -4.3342 -4.3342 -4.3296 -4.3296 -4.3215 -4.3215 -4.3168 -4.3168 -4.2978 -4.2978 -4.2967 -4.2967 -4.2933 -4.2933 -4.2888 -4.2888 -4.2827 -4.2827 -4.2813 -4.2813 -4.2778 -4.2778 -4.2745 -4.2745 -4.2701 -4.2701 -4.2646 -4.2646 -3.0808 -3.0808 -2.9730 -2.9730 -2.9013 -2.9013 -2.8870 -2.8870 -2.5465 -2.5465 -2.5422 -2.5422 -2.2128 -2.2128 -2.2096 -2.2096 -2.2068 -2.2068 -2.1808 -2.1808 -2.1729 -2.1729 -2.1687 -2.1687 -2.1546 -2.1546 -2.1494 -2.1494 -2.1366 -2.1366 -2.1106 -2.1106 -2.1057 -2.1057 -2.0916 -2.0916 -2.0715 -2.0715 -2.0647 -2.0647 -2.0476 -2.0476 -2.0448 -2.0448 -2.0312 -2.0312 -2.0265 -2.0265 -1.9972 -1.9972 -1.9924 -1.9924 -1.9119 -1.9119 -1.8986 -1.8986 -1.8552 -1.8552 -1.5095 -1.5095 0.0574 0.0574 0.5645 0.5645 0.8253 0.8253 1.3591 1.3591 2.3961 2.3961 2.4949 2.4949 2.6492 2.6492 2.9482 2.9482 3.0653 3.0653 3.1350 3.1350 4.2878 4.2878 4.7283 4.7283 4.7979 4.7979 4.9309 4.9309 5.4648 5.4648 5.6284 5.6284 6.1137 6.1137 6.2424 6.2424 6.4079 6.4079 6.4891 6.4891 6.7081 6.7081 6.7600 6.7600 6.8590 6.8590 6.9031 6.9031 7.1054 7.1054 7.1744 7.1744 7.5188 7.5188 7.6341 7.6341 8.4291 8.4291 9.1180 9.1180 9.2463 9.2463 9.2522 9.2522 9.7410 9.7410 9.7890 9.7890 10.1141 10.1141 10.2315 10.2315 10.4531 10.4531 10.5405 10.5405 11.0713 11.0713 11.0885 11.0885 11.3155 11.3155 11.3719 11.3719 11.6443 11.6443 11.8446 11.8446 11.8570 11.8570 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3336 0.2409 ( 18793 PWs) bands (ev): -10.2278 -10.2278 -10.2269 -10.2269 -10.2138 -10.2138 -10.2131 -10.2131 -7.6791 -7.6791 -7.6750 -7.6750 -7.6628 -7.6628 -7.6590 -7.6590 -7.6490 -7.6490 -7.6488 -7.6488 -4.3550 -4.3550 -4.3487 -4.3487 -4.3397 -4.3397 -4.3276 -4.3276 -4.3197 -4.3197 -4.3150 -4.3150 -4.3030 -4.3030 -4.2994 -4.2994 -4.2941 -4.2941 -4.2892 -4.2892 -4.2823 -4.2823 -4.2791 -4.2791 -4.2733 -4.2733 -4.2713 -4.2713 -4.2692 -4.2692 -4.2664 -4.2664 -3.4024 -3.4024 -2.9735 -2.9735 -2.7520 -2.7520 -2.7272 -2.7272 -2.5432 -2.5432 -2.5005 -2.5005 -2.2240 -2.2240 -2.2101 -2.2101 -2.2051 -2.2051 -2.1963 -2.1963 -2.1800 -2.1800 -2.1757 -2.1757 -2.1582 -2.1582 -2.1405 -2.1405 -2.1287 -2.1287 -2.1162 -2.1162 -2.1034 -2.1034 -2.1012 -2.1012 -2.0793 -2.0793 -2.0637 -2.0637 -2.0505 -2.0505 -2.0337 -2.0337 -2.0203 -2.0203 -2.0078 -2.0078 -2.0022 -2.0022 -1.9802 -1.9802 -1.8281 -1.8281 -1.7977 -1.7977 -1.7088 -1.7088 -1.6743 -1.6743 -0.1434 -0.1434 0.3890 0.3890 1.2371 1.2371 1.5559 1.5559 1.8460 1.8460 1.9558 1.9558 2.6151 2.6151 2.7648 2.7648 3.0318 3.0318 3.0622 3.0622 4.7725 4.7725 4.8588 4.8588 5.2952 5.2952 5.5127 5.5127 5.6967 5.6967 5.8261 5.8261 6.0832 6.0832 6.1823 6.1823 6.2968 6.2968 6.4148 6.4148 6.5949 6.5949 6.6894 6.6894 6.8157 6.8157 6.9235 6.9235 7.1256 7.1256 7.2185 7.2185 7.3677 7.3677 7.6502 7.6502 8.8367 8.8367 9.0408 9.0408 9.2412 9.2412 9.3556 9.3556 9.5085 9.5085 9.7619 9.7619 10.0011 10.0011 10.1659 10.1659 10.2917 10.2917 10.5845 10.5845 10.7869 10.7869 10.9254 10.9254 10.9893 10.9893 11.2234 11.2234 11.4946 11.4946 11.6129 11.6129 11.8649 11.8649 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3336 0.6022 ( 18775 PWs) bands (ev): -10.2275 -10.2275 -10.2272 -10.2272 -10.2136 -10.2136 -10.2132 -10.2132 -7.6780 -7.6780 -7.6765 -7.6765 -7.6616 -7.6616 -7.6598 -7.6598 -7.6490 -7.6490 -7.6488 -7.6488 -4.3552 -4.3552 -4.3488 -4.3488 -4.3375 -4.3375 -4.3334 -4.3334 -4.3178 -4.3178 -4.3149 -4.3149 -4.3011 -4.3011 -4.2986 -4.2986 -4.2933 -4.2933 -4.2883 -4.2883 -4.2831 -4.2831 -4.2805 -4.2805 -4.2759 -4.2759 -4.2735 -4.2735 -4.2680 -4.2680 -4.2664 -4.2664 -3.1470 -3.1470 -3.0851 -3.0851 -2.8436 -2.8436 -2.7637 -2.7637 -2.5495 -2.5495 -2.5382 -2.5382 -2.2162 -2.2162 -2.2070 -2.2070 -2.1925 -2.1925 -2.1898 -2.1898 -2.1774 -2.1774 -2.1694 -2.1694 -2.1550 -2.1550 -2.1486 -2.1486 -2.1332 -2.1332 -2.1236 -2.1236 -2.1096 -2.1096 -2.0969 -2.0969 -2.0836 -2.0836 -2.0690 -2.0690 -2.0547 -2.0547 -2.0375 -2.0375 -2.0319 -2.0319 -2.0188 -2.0188 -2.0006 -2.0006 -1.9957 -1.9957 -1.9000 -1.9000 -1.8868 -1.8868 -1.7058 -1.7058 -1.6004 -1.6004 0.1511 0.1511 0.2867 0.2867 1.0640 1.0640 1.2926 1.2926 2.1311 2.1311 2.2171 2.2171 2.6451 2.6451 2.9450 2.9450 3.1180 3.1180 3.4139 3.4139 4.7270 4.7270 4.8601 4.8601 5.0721 5.0721 5.3171 5.3171 5.4458 5.4458 5.6029 5.6029 5.8304 5.8304 5.9276 5.9276 6.0656 6.0656 6.2195 6.2195 6.3789 6.3789 6.5829 6.5829 6.7410 6.7410 7.0340 7.0340 7.2492 7.2492 7.3079 7.3079 7.4382 7.4382 7.6154 7.6154 8.9259 8.9259 9.1387 9.1387 9.3568 9.3568 9.4884 9.4884 9.8693 9.8693 9.9906 9.9906 10.2299 10.2299 10.3581 10.3581 10.4771 10.4771 10.5906 10.5906 10.7939 10.7939 11.0116 11.0116 11.1457 11.1457 11.2859 11.2859 11.5105 11.5105 11.6844 11.6844 11.8380 11.8380 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3336-0.4818 ( 18775 PWs) bands (ev): -10.2274 -10.2274 -10.2273 -10.2273 -10.2136 -10.2136 -10.2132 -10.2132 -7.6771 -7.6771 -7.6771 -7.6771 -7.6620 -7.6620 -7.6596 -7.6596 -7.6490 -7.6490 -7.6488 -7.6488 -4.3549 -4.3549 -4.3494 -4.3494 -4.3377 -4.3377 -4.3322 -4.3322 -4.3179 -4.3179 -4.3146 -4.3146 -4.3025 -4.3025 -4.2991 -4.2991 -4.2934 -4.2934 -4.2886 -4.2886 -4.2817 -4.2817 -4.2793 -4.2793 -4.2763 -4.2763 -4.2727 -4.2727 -4.2685 -4.2685 -4.2667 -4.2667 -3.2082 -3.2082 -3.1077 -3.1077 -2.7743 -2.7743 -2.7568 -2.7568 -2.5418 -2.5418 -2.5328 -2.5328 -2.2167 -2.2167 -2.2085 -2.2085 -2.1948 -2.1948 -2.1898 -2.1898 -2.1819 -2.1819 -2.1733 -2.1733 -2.1534 -2.1534 -2.1442 -2.1442 -2.1316 -2.1316 -2.1250 -2.1250 -2.1107 -2.1107 -2.0949 -2.0949 -2.0829 -2.0829 -2.0731 -2.0731 -2.0507 -2.0507 -2.0376 -2.0376 -2.0260 -2.0260 -2.0169 -2.0169 -2.0014 -2.0014 -1.9955 -1.9955 -1.8742 -1.8742 -1.8481 -1.8481 -1.7090 -1.7090 -1.6238 -1.6238 0.0629 0.0629 0.2946 0.2946 1.1086 1.1086 1.3778 1.3778 2.0346 2.0346 2.1314 2.1314 2.6191 2.6191 2.9653 2.9653 3.0745 3.0745 3.3319 3.3319 4.8421 4.8421 4.9109 4.9109 5.0792 5.0792 5.2414 5.2414 5.5645 5.5645 5.7404 5.7404 5.8086 5.8086 5.9141 5.9141 6.1109 6.1109 6.3368 6.3368 6.3830 6.3830 6.5978 6.5978 6.8923 6.8923 6.9953 6.9953 7.2218 7.2218 7.3000 7.3000 7.3869 7.3869 7.5422 7.5422 8.8955 8.8955 9.0070 9.0070 9.3872 9.3872 9.5564 9.5564 9.7465 9.7465 9.9084 9.9084 10.1230 10.1230 10.2844 10.2844 10.5185 10.5185 10.6275 10.6275 10.7718 10.7718 11.0090 11.0090 11.1581 11.1581 11.3326 11.3326 11.5452 11.5452 11.7162 11.7162 11.7694 11.7694 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3336-0.1204 ( 18783 PWs) bands (ev): -10.2280 -10.2280 -10.2267 -10.2267 -10.2138 -10.2138 -10.2130 -10.2130 -7.6799 -7.6799 -7.6743 -7.6743 -7.6630 -7.6630 -7.6587 -7.6587 -7.6490 -7.6490 -7.6487 -7.6487 -4.3553 -4.3553 -4.3474 -4.3474 -4.3409 -4.3409 -4.3260 -4.3260 -4.3203 -4.3203 -4.3159 -4.3159 -4.3024 -4.3024 -4.2985 -4.2985 -4.2945 -4.2945 -4.2900 -4.2900 -4.2826 -4.2826 -4.2794 -4.2794 -4.2735 -4.2735 -4.2709 -4.2709 -4.2681 -4.2681 -4.2660 -4.2660 -3.4556 -3.4556 -2.8972 -2.8972 -2.7745 -2.7745 -2.7232 -2.7232 -2.5451 -2.5451 -2.4905 -2.4905 -2.2274 -2.2274 -2.2146 -2.2146 -2.2047 -2.2047 -2.1989 -2.1989 -2.1805 -2.1805 -2.1755 -2.1755 -2.1583 -2.1583 -2.1448 -2.1448 -2.1244 -2.1244 -2.1146 -2.1146 -2.1016 -2.1016 -2.0943 -2.0943 -2.0752 -2.0752 -2.0619 -2.0619 -2.0487 -2.0487 -2.0361 -2.0361 -2.0198 -2.0198 -2.0111 -2.0111 -2.0014 -2.0014 -1.9524 -1.9524 -1.8400 -1.8400 -1.7950 -1.7950 -1.7304 -1.7304 -1.6604 -1.6604 -0.2059 -0.2059 0.4502 0.4502 1.2774 1.2774 1.5894 1.5894 1.8330 1.8330 1.9266 1.9266 2.6290 2.6290 2.6535 2.6535 2.8553 2.8553 3.0376 3.0376 4.8432 4.8432 4.8938 4.8938 5.3645 5.3645 5.4749 5.4749 5.7621 5.7621 5.9126 5.9126 6.0175 6.0175 6.1990 6.1990 6.3329 6.3329 6.4392 6.4392 6.6274 6.6274 6.7250 6.7250 6.8822 6.8822 6.9830 6.9830 7.1559 7.1559 7.3431 7.3431 7.5001 7.5001 7.7553 7.7553 8.6218 8.6218 8.8690 8.8690 9.0703 9.0703 9.3161 9.3161 9.4495 9.4495 9.6782 9.6782 10.0195 10.0195 10.1791 10.1791 10.3342 10.3342 10.5874 10.5874 10.7209 10.7209 10.9036 10.9036 11.0042 11.0042 11.1252 11.1252 11.4716 11.4716 11.5333 11.5333 11.6671 11.6671 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.0142 0.2409 ( 18793 PWs) bands (ev): -10.2278 -10.2278 -10.2269 -10.2269 -10.2138 -10.2138 -10.2131 -10.2131 -7.6791 -7.6791 -7.6750 -7.6750 -7.6628 -7.6628 -7.6590 -7.6590 -7.6490 -7.6490 -7.6488 -7.6488 -4.3550 -4.3550 -4.3487 -4.3487 -4.3397 -4.3397 -4.3277 -4.3277 -4.3197 -4.3197 -4.3150 -4.3150 -4.3030 -4.3030 -4.2994 -4.2994 -4.2941 -4.2941 -4.2892 -4.2892 -4.2823 -4.2823 -4.2791 -4.2791 -4.2733 -4.2733 -4.2713 -4.2713 -4.2692 -4.2692 -4.2664 -4.2664 -3.4024 -3.4024 -2.9735 -2.9735 -2.7520 -2.7520 -2.7272 -2.7272 -2.5432 -2.5432 -2.5005 -2.5005 -2.2240 -2.2240 -2.2101 -2.2101 -2.2051 -2.2051 -2.1963 -2.1963 -2.1800 -2.1800 -2.1757 -2.1757 -2.1582 -2.1582 -2.1405 -2.1405 -2.1287 -2.1287 -2.1162 -2.1162 -2.1034 -2.1034 -2.1012 -2.1012 -2.0793 -2.0793 -2.0637 -2.0637 -2.0505 -2.0505 -2.0337 -2.0337 -2.0203 -2.0203 -2.0078 -2.0078 -2.0022 -2.0022 -1.9802 -1.9802 -1.8281 -1.8281 -1.7977 -1.7977 -1.7088 -1.7088 -1.6743 -1.6743 -0.1434 -0.1434 0.3890 0.3890 1.2371 1.2371 1.5559 1.5559 1.8460 1.8460 1.9558 1.9558 2.6151 2.6151 2.7648 2.7648 3.0318 3.0318 3.0622 3.0622 4.7725 4.7725 4.8588 4.8588 5.2952 5.2952 5.5127 5.5127 5.6967 5.6967 5.8261 5.8261 6.0832 6.0832 6.1823 6.1823 6.2968 6.2968 6.4148 6.4148 6.5949 6.5949 6.6894 6.6894 6.8157 6.8157 6.9235 6.9235 7.1256 7.1256 7.2185 7.2185 7.3677 7.3677 7.6502 7.6502 8.8367 8.8367 9.0408 9.0408 9.2412 9.2412 9.3556 9.3556 9.5085 9.5085 9.7619 9.7619 10.0011 10.0011 10.1659 10.1659 10.2917 10.2917 10.5845 10.5845 10.7869 10.7869 10.9254 10.9254 10.9893 10.9893 11.2234 11.2234 11.4946 11.4946 11.6129 11.6129 11.8649 11.8649 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.0142 0.6022 ( 18775 PWs) bands (ev): -10.2275 -10.2275 -10.2272 -10.2272 -10.2136 -10.2136 -10.2132 -10.2132 -7.6780 -7.6780 -7.6765 -7.6765 -7.6616 -7.6616 -7.6598 -7.6598 -7.6490 -7.6490 -7.6488 -7.6488 -4.3552 -4.3552 -4.3488 -4.3488 -4.3375 -4.3375 -4.3334 -4.3334 -4.3178 -4.3178 -4.3149 -4.3149 -4.3011 -4.3011 -4.2986 -4.2986 -4.2933 -4.2933 -4.2883 -4.2883 -4.2831 -4.2831 -4.2805 -4.2805 -4.2759 -4.2759 -4.2735 -4.2735 -4.2680 -4.2680 -4.2664 -4.2664 -3.1470 -3.1470 -3.0851 -3.0851 -2.8436 -2.8436 -2.7637 -2.7637 -2.5495 -2.5495 -2.5382 -2.5382 -2.2162 -2.2162 -2.2070 -2.2070 -2.1925 -2.1925 -2.1898 -2.1898 -2.1774 -2.1774 -2.1694 -2.1694 -2.1550 -2.1550 -2.1486 -2.1486 -2.1332 -2.1332 -2.1236 -2.1236 -2.1096 -2.1096 -2.0969 -2.0969 -2.0836 -2.0836 -2.0690 -2.0690 -2.0547 -2.0547 -2.0375 -2.0375 -2.0320 -2.0320 -2.0188 -2.0188 -2.0006 -2.0006 -1.9957 -1.9957 -1.9000 -1.9000 -1.8868 -1.8868 -1.7058 -1.7058 -1.6004 -1.6004 0.1511 0.1511 0.2867 0.2867 1.0640 1.0640 1.2926 1.2926 2.1311 2.1311 2.2171 2.2171 2.6451 2.6451 2.9450 2.9450 3.1180 3.1180 3.4139 3.4139 4.7270 4.7270 4.8601 4.8601 5.0721 5.0721 5.3171 5.3171 5.4458 5.4458 5.6029 5.6029 5.8304 5.8304 5.9276 5.9276 6.0656 6.0656 6.2195 6.2195 6.3789 6.3789 6.5829 6.5829 6.7410 6.7410 7.0340 7.0340 7.2492 7.2492 7.3079 7.3079 7.4382 7.4382 7.6154 7.6154 8.9259 8.9259 9.1387 9.1387 9.3568 9.3568 9.4884 9.4884 9.8693 9.8693 9.9906 9.9906 10.2299 10.2299 10.3581 10.3581 10.4771 10.4771 10.5906 10.5906 10.7939 10.7939 11.0116 11.0116 11.1457 11.1457 11.2859 11.2859 11.5105 11.5105 11.6844 11.6844 11.8380 11.8380 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.0142-0.4818 ( 18775 PWs) bands (ev): -10.2274 -10.2274 -10.2273 -10.2273 -10.2136 -10.2136 -10.2132 -10.2132 -7.6771 -7.6771 -7.6771 -7.6771 -7.6620 -7.6620 -7.6596 -7.6596 -7.6490 -7.6490 -7.6488 -7.6488 -4.3549 -4.3549 -4.3494 -4.3494 -4.3377 -4.3377 -4.3322 -4.3322 -4.3179 -4.3179 -4.3146 -4.3146 -4.3025 -4.3025 -4.2991 -4.2991 -4.2934 -4.2934 -4.2886 -4.2886 -4.2817 -4.2817 -4.2793 -4.2793 -4.2763 -4.2763 -4.2727 -4.2727 -4.2685 -4.2685 -4.2667 -4.2667 -3.2082 -3.2082 -3.1077 -3.1077 -2.7743 -2.7743 -2.7568 -2.7568 -2.5418 -2.5418 -2.5328 -2.5328 -2.2167 -2.2167 -2.2085 -2.2085 -2.1948 -2.1948 -2.1898 -2.1898 -2.1819 -2.1819 -2.1733 -2.1733 -2.1534 -2.1534 -2.1442 -2.1442 -2.1316 -2.1316 -2.1250 -2.1250 -2.1107 -2.1107 -2.0949 -2.0949 -2.0829 -2.0829 -2.0731 -2.0731 -2.0507 -2.0507 -2.0376 -2.0376 -2.0260 -2.0260 -2.0169 -2.0169 -2.0014 -2.0014 -1.9955 -1.9955 -1.8742 -1.8742 -1.8481 -1.8481 -1.7090 -1.7090 -1.6238 -1.6238 0.0629 0.0629 0.2946 0.2946 1.1086 1.1086 1.3778 1.3778 2.0346 2.0346 2.1314 2.1314 2.6191 2.6191 2.9652 2.9652 3.0745 3.0745 3.3319 3.3319 4.8421 4.8421 4.9109 4.9109 5.0792 5.0792 5.2414 5.2414 5.5645 5.5645 5.7404 5.7404 5.8086 5.8086 5.9141 5.9141 6.1109 6.1109 6.3368 6.3368 6.3830 6.3830 6.5978 6.5978 6.8923 6.8923 6.9953 6.9953 7.2218 7.2218 7.3000 7.3000 7.3869 7.3869 7.5422 7.5422 8.8955 8.8955 9.0070 9.0070 9.3872 9.3872 9.5564 9.5564 9.7465 9.7465 9.9084 9.9084 10.1230 10.1230 10.2844 10.2844 10.5185 10.5185 10.6275 10.6275 10.7718 10.7718 11.0090 11.0090 11.1581 11.1581 11.3326 11.3326 11.5452 11.5452 11.7162 11.7162 11.7694 11.7694 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.0142-0.1204 ( 18783 PWs) bands (ev): -10.2280 -10.2280 -10.2267 -10.2267 -10.2138 -10.2138 -10.2130 -10.2130 -7.6799 -7.6799 -7.6743 -7.6743 -7.6630 -7.6630 -7.6587 -7.6587 -7.6490 -7.6490 -7.6487 -7.6487 -4.3553 -4.3553 -4.3474 -4.3474 -4.3408 -4.3408 -4.3260 -4.3260 -4.3203 -4.3203 -4.3159 -4.3159 -4.3024 -4.3024 -4.2985 -4.2985 -4.2945 -4.2945 -4.2900 -4.2900 -4.2826 -4.2826 -4.2794 -4.2794 -4.2735 -4.2735 -4.2709 -4.2709 -4.2681 -4.2681 -4.2660 -4.2660 -3.4556 -3.4556 -2.8972 -2.8972 -2.7745 -2.7745 -2.7232 -2.7232 -2.5451 -2.5451 -2.4905 -2.4905 -2.2274 -2.2274 -2.2146 -2.2146 -2.2047 -2.2047 -2.1989 -2.1989 -2.1805 -2.1805 -2.1755 -2.1755 -2.1583 -2.1583 -2.1448 -2.1448 -2.1244 -2.1244 -2.1146 -2.1146 -2.1016 -2.1016 -2.0943 -2.0943 -2.0752 -2.0752 -2.0619 -2.0619 -2.0487 -2.0487 -2.0361 -2.0361 -2.0198 -2.0198 -2.0111 -2.0111 -2.0014 -2.0014 -1.9524 -1.9524 -1.8400 -1.8400 -1.7950 -1.7950 -1.7304 -1.7304 -1.6604 -1.6604 -0.2059 -0.2059 0.4502 0.4502 1.2774 1.2774 1.5894 1.5894 1.8330 1.8330 1.9266 1.9266 2.6290 2.6290 2.6535 2.6535 2.8553 2.8553 3.0376 3.0376 4.8432 4.8432 4.8938 4.8938 5.3645 5.3645 5.4749 5.4749 5.7621 5.7621 5.9126 5.9126 6.0175 6.0175 6.1990 6.1990 6.3329 6.3329 6.4392 6.4392 6.6274 6.6274 6.7250 6.7250 6.8822 6.8822 6.9830 6.9830 7.1559 7.1559 7.3431 7.3431 7.5001 7.5001 7.7553 7.7553 8.6218 8.6218 8.8690 8.8690 9.0703 9.0703 9.3161 9.3161 9.4495 9.4495 9.6782 9.6782 10.0195 10.0195 10.1791 10.1791 10.3342 10.3342 10.5874 10.5874 10.7209 10.7209 10.9036 10.9036 11.0042 11.0042 11.1252 11.1252 11.4716 11.4716 11.5333 11.5333 11.6671 11.6671 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.3194 0.4818 ( 18779 PWs) bands (ev): -10.2276 -10.2276 -10.2271 -10.2271 -10.2135 -10.2135 -10.2133 -10.2133 -7.6782 -7.6782 -7.6763 -7.6763 -7.6614 -7.6614 -7.6599 -7.6599 -7.6490 -7.6490 -7.6488 -7.6488 -4.3555 -4.3555 -4.3480 -4.3480 -4.3391 -4.3391 -4.3327 -4.3327 -4.3181 -4.3181 -4.3142 -4.3142 -4.3005 -4.3005 -4.2985 -4.2985 -4.2933 -4.2933 -4.2886 -4.2886 -4.2848 -4.2848 -4.2803 -4.2803 -4.2756 -4.2756 -4.2733 -4.2733 -4.2682 -4.2682 -4.2660 -4.2660 -3.1606 -3.1606 -2.9884 -2.9884 -2.9217 -2.9217 -2.7661 -2.7661 -2.5536 -2.5536 -2.5386 -2.5386 -2.2163 -2.2163 -2.2062 -2.2062 -2.1927 -2.1927 -2.1897 -2.1897 -2.1750 -2.1750 -2.1665 -2.1665 -2.1567 -2.1567 -2.1500 -2.1500 -2.1344 -2.1344 -2.1215 -2.1215 -2.1107 -2.1107 -2.0956 -2.0956 -2.0858 -2.0858 -2.0674 -2.0674 -2.0520 -2.0520 -2.0381 -2.0381 -2.0363 -2.0363 -2.0182 -2.0182 -2.0027 -2.0027 -1.9945 -1.9945 -1.9159 -1.9159 -1.8969 -1.8969 -1.7045 -1.7045 -1.5917 -1.5917 0.1849 0.1849 0.2876 0.2876 1.0494 1.0494 1.2584 1.2584 2.1573 2.1573 2.2672 2.2672 2.6556 2.6556 2.9190 2.9190 3.1464 3.1464 3.4384 3.4384 4.6617 4.6617 4.8451 4.8451 5.1144 5.1144 5.2610 5.2610 5.4665 5.4665 5.5571 5.5571 5.7705 5.7705 5.9613 5.9613 6.0607 6.0607 6.1806 6.1806 6.4049 6.4049 6.5893 6.5893 6.7580 6.7580 7.0451 7.0451 7.1712 7.1712 7.3174 7.3174 7.4435 7.4435 7.6079 7.6079 8.9704 8.9704 9.2002 9.2002 9.4071 9.4071 9.5813 9.5813 9.6991 9.6991 10.0851 10.0851 10.2339 10.2339 10.3837 10.3837 10.4658 10.4658 10.5986 10.5986 10.8347 10.8347 10.9213 10.9213 11.0594 11.0594 11.2981 11.2981 11.5423 11.5423 11.7035 11.7035 11.7967 11.7967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.3194 0.8431 ( 18778 PWs) bands (ev): -10.2274 -10.2274 -10.2273 -10.2273 -10.2136 -10.2136 -10.2132 -10.2132 -7.6776 -7.6776 -7.6771 -7.6771 -7.6616 -7.6616 -7.6595 -7.6595 -7.6490 -7.6490 -7.6488 -7.6488 -4.3543 -4.3543 -4.3493 -4.3493 -4.3392 -4.3392 -4.3343 -4.3343 -4.3186 -4.3186 -4.3147 -4.3147 -4.2989 -4.2989 -4.2968 -4.2968 -4.2927 -4.2927 -4.2875 -4.2875 -4.2865 -4.2865 -4.2824 -4.2824 -4.2753 -4.2753 -4.2737 -4.2737 -4.2684 -4.2684 -4.2657 -4.2657 -3.0460 -3.0460 -3.0243 -3.0243 -2.9465 -2.9465 -2.8339 -2.8339 -2.5484 -2.5484 -2.5412 -2.5412 -2.2123 -2.2123 -2.2066 -2.2066 -2.1930 -2.1930 -2.1819 -2.1819 -2.1739 -2.1739 -2.1680 -2.1680 -2.1575 -2.1575 -2.1520 -2.1520 -2.1322 -2.1322 -2.1201 -2.1201 -2.1080 -2.1080 -2.0957 -2.0957 -2.0869 -2.0869 -2.0704 -2.0704 -2.0554 -2.0554 -2.0452 -2.0452 -2.0320 -2.0320 -2.0146 -2.0146 -2.0023 -2.0023 -1.9964 -1.9964 -1.9341 -1.9341 -1.9184 -1.9184 -1.7025 -1.7025 -1.5660 -1.5660 0.1611 0.1611 0.3721 0.3721 0.9760 0.9760 1.2233 1.2233 2.3317 2.3317 2.4028 2.4028 2.6752 2.6752 2.8713 2.8713 3.1810 3.1810 3.2457 3.2457 4.5047 4.5047 4.6099 4.6099 5.0926 5.0926 5.1769 5.1769 5.6418 5.6418 5.7799 5.7799 5.8320 5.8320 5.8799 5.8799 6.0607 6.0607 6.3061 6.3061 6.4564 6.4564 6.6304 6.6304 6.7042 6.7042 6.9712 6.9712 7.1376 7.1376 7.2406 7.2406 7.5148 7.5148 7.6645 7.6645 9.0359 9.0359 9.1411 9.1411 9.3750 9.3750 9.6793 9.6793 9.8244 9.8244 9.9682 9.9682 10.1011 10.1011 10.2891 10.2891 10.4199 10.4199 10.7332 10.7332 10.7648 10.7648 10.8926 10.8926 10.9875 10.9875 11.2990 11.2990 11.4497 11.4497 11.5997 11.5997 11.9097 11.9097 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.3194-0.2409 ( 18755 PWs) bands (ev): -10.2281 -10.2281 -10.2267 -10.2267 -10.2134 -10.2134 -10.2134 -10.2134 -7.6801 -7.6801 -7.6740 -7.6740 -7.6610 -7.6610 -7.6608 -7.6608 -7.6489 -7.6489 -7.6488 -7.6488 -4.3564 -4.3564 -4.3467 -4.3467 -4.3409 -4.3409 -4.3248 -4.3248 -4.3162 -4.3162 -4.3135 -4.3135 -4.3033 -4.3033 -4.3002 -4.3002 -4.2951 -4.2951 -4.2906 -4.2906 -4.2865 -4.2865 -4.2799 -4.2799 -4.2723 -4.2723 -4.2711 -4.2711 -4.2683 -4.2683 -4.2658 -4.2658 -3.3452 -3.3452 -2.8688 -2.8688 -2.8423 -2.8423 -2.7137 -2.7137 -2.5802 -2.5802 -2.5333 -2.5333 -2.2200 -2.2200 -2.2100 -2.2100 -2.2037 -2.2037 -2.1963 -2.1963 -2.1792 -2.1792 -2.1691 -2.1691 -2.1573 -2.1573 -2.1499 -2.1499 -2.1291 -2.1291 -2.1161 -2.1161 -2.1097 -2.1097 -2.0956 -2.0956 -2.0794 -2.0794 -2.0633 -2.0633 -2.0572 -2.0572 -2.0376 -2.0376 -2.0154 -2.0154 -2.0050 -2.0050 -1.9995 -1.9995 -1.9836 -1.9836 -1.8977 -1.8977 -1.8669 -1.8669 -1.7073 -1.7073 -1.6960 -1.6960 0.0918 0.0918 0.3204 0.3204 1.2079 1.2079 1.3263 1.3263 1.9013 1.9013 1.9842 1.9842 2.7106 2.7106 3.0111 3.0111 3.0606 3.0606 3.6804 3.6804 4.7867 4.7867 4.8555 4.8555 5.0554 5.0554 5.2320 5.2320 5.4518 5.4518 5.5414 5.5414 5.7437 5.7437 5.9894 5.9894 6.1737 6.1737 6.3212 6.3212 6.4211 6.4211 6.5973 6.5973 6.9095 6.9095 6.9702 6.9702 7.1570 7.1570 7.3363 7.3363 7.4267 7.4267 7.7985 7.7985 8.6485 8.6485 8.9304 8.9304 9.1656 9.1656 9.5696 9.5696 9.6545 9.6545 9.9045 9.9045 10.1192 10.1192 10.3910 10.3910 10.5353 10.5353 10.6070 10.6070 10.9241 10.9241 11.1383 11.1383 11.2106 11.2106 11.4577 11.4577 11.6779 11.6779 11.7216 11.7216 11.8245 11.8245 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333 0.3194 0.1204 ( 18777 PWs) bands (ev): -10.2282 -10.2282 -10.2265 -10.2265 -10.2135 -10.2135 -10.2134 -10.2134 -7.6809 -7.6809 -7.6733 -7.6733 -7.6611 -7.6611 -7.6607 -7.6607 -7.6489 -7.6489 -7.6488 -7.6488 -4.3563 -4.3563 -4.3467 -4.3467 -4.3415 -4.3415 -4.3212 -4.3212 -4.3155 -4.3155 -4.3139 -4.3139 -4.3040 -4.3040 -4.2992 -4.2992 -4.2961 -4.2961 -4.2920 -4.2920 -4.2885 -4.2885 -4.2794 -4.2794 -4.2719 -4.2719 -4.2705 -4.2705 -4.2683 -4.2683 -4.2646 -4.2646 -3.3966 -3.3966 -2.8114 -2.8114 -2.8033 -2.8033 -2.7159 -2.7159 -2.6005 -2.6005 -2.5331 -2.5331 -2.2205 -2.2205 -2.2114 -2.2114 -2.2079 -2.2079 -2.1998 -2.1998 -2.1781 -2.1781 -2.1729 -2.1729 -2.1600 -2.1600 -2.1519 -2.1519 -2.1209 -2.1209 -2.1116 -2.1116 -2.1059 -2.1059 -2.0953 -2.0953 -2.0756 -2.0756 -2.0678 -2.0678 -2.0597 -2.0597 -2.0323 -2.0323 -2.0121 -2.0121 -2.0064 -2.0064 -1.9971 -1.9971 -1.9507 -1.9507 -1.9119 -1.9119 -1.8316 -1.8316 -1.7689 -1.7689 -1.7214 -1.7214 0.0321 0.0321 0.3981 0.3981 1.2516 1.2516 1.3321 1.3321 1.8692 1.8692 1.8996 1.8996 2.7435 2.7435 3.0179 3.0179 3.0281 3.0281 3.7103 3.7103 4.7648 4.7648 4.8643 4.8643 5.0425 5.0425 5.1090 5.1090 5.3311 5.3311 5.3789 5.3789 5.8280 5.8280 6.1603 6.1603 6.2881 6.2881 6.4621 6.4621 6.5937 6.5937 6.6871 6.6871 6.9624 6.9624 6.9946 6.9946 7.2466 7.2466 7.3242 7.3242 7.4368 7.4368 7.7275 7.7275 8.4873 8.4873 8.8044 8.8044 8.8788 8.8788 9.3661 9.3661 9.7637 9.7637 9.9895 9.9895 10.1594 10.1594 10.3256 10.3256 10.4428 10.4428 10.5601 10.5601 10.8503 10.8503 11.0707 11.0707 11.2304 11.2304 11.5527 11.5527 11.7171 11.7171 11.7896 11.7896 11.9827 11.9827 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.3478 0.0000 ( 18764 PWs) bands (ev): -10.2276 -10.2276 -10.2271 -10.2271 -10.2139 -10.2139 -10.2129 -10.2129 -7.6783 -7.6783 -7.6762 -7.6762 -7.6633 -7.6633 -7.6580 -7.6580 -7.6491 -7.6491 -7.6487 -7.6487 -4.3560 -4.3560 -4.3507 -4.3507 -4.3388 -4.3388 -4.3261 -4.3261 -4.3230 -4.3230 -4.3154 -4.3154 -4.3022 -4.3022 -4.2955 -4.2955 -4.2929 -4.2929 -4.2858 -4.2858 -4.2848 -4.2848 -4.2807 -4.2807 -4.2763 -4.2763 -4.2747 -4.2747 -4.2690 -4.2690 -4.2647 -4.2647 -3.3172 -3.3172 -2.8871 -2.8871 -2.8534 -2.8534 -2.7920 -2.7920 -2.5391 -2.5391 -2.5215 -2.5215 -2.2202 -2.2202 -2.2110 -2.2110 -2.2017 -2.2017 -2.1880 -2.1880 -2.1806 -2.1806 -2.1714 -2.1714 -2.1584 -2.1584 -2.1427 -2.1427 -2.1323 -2.1323 -2.1115 -2.1115 -2.1069 -2.1069 -2.0869 -2.0869 -2.0834 -2.0834 -2.0692 -2.0692 -2.0421 -2.0421 -2.0414 -2.0414 -2.0317 -2.0317 -2.0088 -2.0088 -1.9936 -1.9936 -1.9548 -1.9548 -1.8874 -1.8874 -1.8560 -1.8560 -1.8370 -1.8370 -1.5490 -1.5490 -0.0893 -0.0893 0.5436 0.5436 0.9342 0.9342 1.5214 1.5214 2.1913 2.1913 2.2161 2.2161 2.6807 2.6807 2.8385 2.8385 2.8607 2.8607 3.0739 3.0739 4.5496 4.5496 4.7433 4.7433 5.0270 5.0270 5.1538 5.1538 5.5257 5.5257 5.6829 5.6829 5.9221 5.9221 6.2893 6.2893 6.4862 6.4862 6.6308 6.6308 6.7320 6.7320 6.8207 6.8207 6.9428 6.9428 7.0329 7.0329 7.1751 7.1751 7.4940 7.4940 7.5869 7.5869 7.7289 7.7289 8.3356 8.3356 8.5810 8.5810 9.0358 9.0358 9.3715 9.3715 9.4395 9.4395 9.7453 9.7453 9.8948 9.8948 10.3244 10.3244 10.4502 10.4502 10.5743 10.5743 10.9096 10.9096 11.0756 11.0756 11.1874 11.1874 11.2929 11.2929 11.4041 11.4041 11.6760 11.6760 11.8865 11.8865 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.3478 0.3613 ( 18752 PWs) bands (ev): -10.2276 -10.2276 -10.2271 -10.2271 -10.2138 -10.2138 -10.2131 -10.2131 -7.6781 -7.6781 -7.6761 -7.6761 -7.6628 -7.6628 -7.6589 -7.6589 -7.6491 -7.6491 -7.6487 -7.6487 -4.3578 -4.3578 -4.3466 -4.3466 -4.3383 -4.3383 -4.3294 -4.3294 -4.3196 -4.3196 -4.3121 -4.3121 -4.3016 -4.3016 -4.2986 -4.2986 -4.2960 -4.2960 -4.2876 -4.2876 -4.2835 -4.2835 -4.2794 -4.2794 -4.2765 -4.2765 -4.2720 -4.2720 -4.2686 -4.2686 -4.2666 -4.2666 -3.1754 -3.1754 -3.1336 -3.1336 -2.7707 -2.7707 -2.7224 -2.7224 -2.5594 -2.5594 -2.5451 -2.5451 -2.2169 -2.2169 -2.2033 -2.2033 -2.1980 -2.1980 -2.1926 -2.1926 -2.1829 -2.1829 -2.1733 -2.1733 -2.1606 -2.1606 -2.1385 -2.1385 -2.1362 -2.1362 -2.1241 -2.1241 -2.1178 -2.1178 -2.0907 -2.0907 -2.0864 -2.0864 -2.0618 -2.0618 -2.0469 -2.0469 -2.0391 -2.0391 -2.0215 -2.0215 -2.0157 -2.0157 -2.0058 -2.0058 -1.9949 -1.9949 -1.9182 -1.9182 -1.8291 -1.8291 -1.7406 -1.7406 -1.6245 -1.6245 0.0610 0.0610 0.3727 0.3727 1.0071 1.0071 1.4822 1.4822 1.9638 1.9638 2.2886 2.2886 2.3560 2.3560 2.8664 2.8664 3.2718 3.2718 3.6180 3.6180 4.7763 4.7763 5.0457 5.0457 5.1529 5.1529 5.2809 5.2809 5.4322 5.4322 5.5510 5.5510 5.7692 5.7692 5.8769 5.8769 6.0359 6.0359 6.1326 6.1326 6.2678 6.2678 6.5255 6.5255 6.7455 6.7455 7.0161 7.0161 7.1551 7.1551 7.4171 7.4171 7.5201 7.5201 7.7926 7.7926 8.7195 8.7195 9.2136 9.2136 9.3568 9.3568 9.5372 9.5372 9.8092 9.8092 9.9195 9.9195 10.1446 10.1446 10.3360 10.3360 10.4933 10.4933 10.6730 10.6730 10.7517 10.7517 10.9337 10.9337 11.1746 11.1746 11.3294 11.3294 11.5466 11.5466 11.7151 11.7151 11.8768 11.8768 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.3333-0.3478-0.7227 ( 18748 PWs) bands (ev): -10.2281 -10.2281 -10.2267 -10.2267 -10.2136 -10.2136 -10.2132 -10.2132 -7.6801 -7.6801 -7.6740 -7.6740 -7.6621 -7.6621 -7.6597 -7.6597 -7.6490 -7.6490 -7.6487 -7.6487 -4.3563 -4.3563 -4.3464 -4.3464 -4.3414 -4.3414 -4.3257 -4.3257 -4.3154 -4.3154 -4.3117 -4.3117 -4.3015 -4.3015 -4.2995 -4.2995 -4.2969 -4.2969 -4.2892 -4.2892 -4.2881 -4.2881 -4.2800 -4.2800 -4.2737 -4.2737 -4.2722 -4.2722 -4.2684 -4.2684 -4.2650 -4.2650 -3.2610 -3.2610 -2.8936 -2.8936 -2.8485 -2.8485 -2.7096 -2.7096 -2.5976 -2.5976 -2.5740 -2.5740 -2.2132 -2.2132 -2.2064 -2.2064 -2.1997 -2.1997 -2.1944 -2.1944 -2.1826 -2.1826 -2.1709 -2.1709 -2.1585 -2.1585 -2.1488 -2.1488 -2.1279 -2.1279 -2.1207 -2.1207 -2.1165 -2.1165 -2.0946 -2.0946 -2.0839 -2.0839 -2.0755 -2.0755 -2.0573 -2.0573 -2.0352 -2.0352 -2.0106 -2.0106 -2.0032 -2.0032 -1.9989 -1.9989 -1.9956 -1.9956 -1.9420 -1.9420 -1.8786 -1.8786 -1.7266 -1.7266 -1.6935 -1.6935 0.2726 0.2726 0.2916 0.2916 1.0227 1.0227 1.3359 1.3359 1.9698 1.9698 2.0124 2.0124 2.7107 2.7107 3.2227 3.2227 3.2673 3.2673 3.9845 3.9845 4.5812 4.5812 4.7056 4.7056 4.9521 4.9521 5.2819 5.2819 5.3695 5.3695 5.4572 5.4572 5.5498 5.5498 5.8533 5.8533 5.9124 5.9124 6.1880 6.1880 6.3668 6.3668 6.5944 6.5944 6.8791 6.8791 6.9162 6.9162 7.0546 7.0546 7.2270 7.2270 7.6941 7.6941 7.8794 7.8794 8.7304 8.7304 9.0867 9.0867 9.4325 9.4325 9.5133 9.5133 9.7663 9.7663 9.8662 9.8662 9.9404 9.9404 10.3615 10.3615 10.6168 10.6168 10.7687 10.7687 11.0491 11.0491 11.2534 11.2534 11.4319 11.4319 11.5728 11.5728 11.5795 11.5795 11.7248 11.7248 11.9229 11.9229 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 8.0705 ev ! total energy = -1373.43732161 Ry Harris-Foulkes estimate = -1373.43732161 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -336.04056273 Ry hartree contribution = 282.35193177 Ry xc contribution = -421.48044073 Ry ewald contribution = -898.26824992 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 69 iterations Writing output data file Tl4Te3Pb.save init_run : 13.08s CPU 13.35s WALL ( 1 calls) electrons : 2348.03s CPU 2361.67s WALL ( 1 calls) Called by init_run: wfcinit : 12.47s CPU 12.55s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 1992.90s CPU 2003.94s WALL ( 70 calls) sum_band : 336.76s CPU 339.12s WALL ( 70 calls) v_of_rho : 1.00s CPU 1.01s WALL ( 70 calls) v_h : 0.09s CPU 0.09s WALL ( 70 calls) v_xc : 0.92s CPU 0.92s WALL ( 70 calls) newd : 15.70s CPU 15.74s WALL ( 70 calls) mix_rho : 0.94s CPU 0.96s WALL ( 70 calls) Called by c_bands: init_us_2 : 3.07s CPU 3.10s WALL ( 2538 calls) cegterg : 1934.80s CPU 1945.30s WALL ( 1260 calls) Called by sum_band: sum_band:bec : 26.78s CPU 26.93s WALL ( 1260 calls) addusdens : 7.53s CPU 7.53s WALL ( 70 calls) Called by *egterg: h_psi : 1382.44s CPU 1392.48s WALL ( 4165 calls) s_psi : 135.93s CPU 135.87s WALL ( 4165 calls) g_psi : 1.20s CPU 1.16s WALL ( 2887 calls) cdiaghg : 251.38s CPU 252.03s WALL ( 4129 calls) cegterg:over : 61.07s CPU 61.08s WALL ( 2887 calls) cegterg:upda : 40.88s CPU 41.00s WALL ( 2887 calls) cegterg:last : 22.56s CPU 22.49s WALL ( 1278 calls) cdiaghg:chol : 10.40s CPU 10.57s WALL ( 4129 calls) cdiaghg:inve : 8.25s CPU 8.36s WALL ( 4129 calls) cdiaghg:para : 19.00s CPU 18.87s WALL ( 8258 calls) Called by h_psi: h_psi:vloc : 1178.98s CPU 1188.93s WALL ( 4165 calls) h_psi:vnl : 201.14s CPU 201.27s WALL ( 4165 calls) add_vuspsi : 102.84s CPU 102.79s WALL ( 4165 calls) General routines calbec : 141.19s CPU 141.35s WALL ( 5425 calls) fft : 2.69s CPU 2.74s WALL ( 2164 calls) ffts : 0.71s CPU 0.71s WALL ( 560 calls) fftw : 1382.98s CPU 1394.37s WALL ( 2843092 calls) interpolate : 1.44s CPU 1.46s WALL ( 560 calls) Parallel routines fft_scatter : 796.16s CPU 802.28s WALL ( 2845816 calls) PWSCF : 39m39.40s CPU 40m 1.67s WALL This run was terminated on: 9:27:24 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=