Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:26:39 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 48 37 10 3244 2173 312 Max 49 38 11 3247 2193 318 Sum 3483 2673 741 233659 157237 22647 bravais-lattice index = 14 lattice parameter (alat) = 10.7686 a.u. unit-cell volume = 3501.4514 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 10.768604 celldm(2)= 1.511836 celldm(3)= 1.854664 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.511836 0.000000 ) a(3) = ( 0.000000 0.000000 1.854664 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.661447 -0.000000 ) b(3) = ( 0.000000 0.000000 0.539181 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Sn 14.00 118.71000 Sn( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.1797271), wk = 0.0555556 k( 3) = ( 0.0000000 0.2204824 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2204824 0.1797271), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1797271), wk = 0.1111111 k( 7) = ( 0.2500000 0.2204824 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2204824 0.1797271), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1797271), wk = 0.0555556 k( 11) = ( -0.5000000 0.2204824 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2204824 0.1797271), wk = 0.0555556 k( 13) = ( 0.0000000 0.2204824 -0.1797271), wk = 0.0555556 k( 14) = ( -0.2500000 0.2204824 -0.1797271), wk = 0.1111111 k( 15) = ( 0.5000000 0.2204824 -0.1797271), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 233659 G-vectors FFT dimensions: ( 60, 81, 108) Smooth grid: 157237 G-vectors FFT dimensions: ( 48, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 550, 164) NL pseudopotentials 1.75 Mb ( 275, 416) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3246) G-vector shells 0.01 Mb ( 1647) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.51 Mb ( 550, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.08 Mb ( 416, 2, 164) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.85931, renormalised to 136.00000 Starting wfc are 152 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 8.7 secs per-process dynamical memory: 67.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 8.4 total cpu time spent up to now is 61.2 secs total energy = -1154.48165803 Ry Harris-Foulkes estimate = -1154.60216306 Ry estimated scf accuracy < 0.27701766 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 4.1 total cpu time spent up to now is 81.4 secs total energy = -1154.50636822 Ry Harris-Foulkes estimate = -1154.59746783 Ry estimated scf accuracy < 0.16559759 Ry iteration # 3 ecut= 48.00 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 100.1 secs total energy = -1154.55231480 Ry Harris-Foulkes estimate = -1154.55811394 Ry estimated scf accuracy < 0.01763776 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 5.1 total cpu time spent up to now is 121.5 secs total energy = -1154.55528875 Ry Harris-Foulkes estimate = -1154.55593210 Ry estimated scf accuracy < 0.00177536 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 7.9 total cpu time spent up to now is 147.1 secs total energy = -1154.55569045 Ry Harris-Foulkes estimate = -1154.55586133 Ry estimated scf accuracy < 0.00043772 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 2.5 total cpu time spent up to now is 163.5 secs total energy = -1154.55577976 Ry Harris-Foulkes estimate = -1154.55578919 Ry estimated scf accuracy < 0.00002252 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 4.0 total cpu time spent up to now is 185.7 secs total energy = -1154.55578214 Ry Harris-Foulkes estimate = -1154.55579803 Ry estimated scf accuracy < 0.00005658 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 3.0 total cpu time spent up to now is 202.8 secs total energy = -1154.55579007 Ry Harris-Foulkes estimate = -1154.55579065 Ry estimated scf accuracy < 0.00000196 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 221.5 secs total energy = -1154.55579034 Ry Harris-Foulkes estimate = -1154.55579070 Ry estimated scf accuracy < 0.00000105 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-10, avg # of iterations = 2.6 total cpu time spent up to now is 237.7 secs total energy = -1154.55579047 Ry Harris-Foulkes estimate = -1154.55579059 Ry estimated scf accuracy < 0.00000033 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 255.6 secs total energy = -1154.55579054 Ry Harris-Foulkes estimate = -1154.55579056 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 272.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19597 PWs) bands (ev): -20.6084 -20.6084 -20.5981 -20.5981 -20.5894 -20.5894 -20.5846 -20.5846 -20.2406 -20.2406 -20.2339 -20.2339 -20.2196 -20.2196 -20.2180 -20.2180 -12.9009 -12.9009 -12.9001 -12.9001 -12.8998 -12.8998 -12.8998 -12.8998 -12.8931 -12.8931 -12.8928 -12.8928 -12.8923 -12.8923 -12.8917 -12.8917 -11.8685 -11.8685 -11.8669 -11.8669 -11.8662 -11.8662 -11.8662 -11.8662 -11.8629 -11.8629 -11.8619 -11.8619 -11.8618 -11.8618 -11.8611 -11.8611 -11.8555 -11.8555 -11.8550 -11.8550 -11.8542 -11.8542 -11.8535 -11.8535 -7.2836 -7.2836 -7.2613 -7.2613 -7.2568 -7.2568 -7.2494 -7.2494 -6.9685 -6.9685 -6.9566 -6.9566 -6.9115 -6.9115 -6.8246 -6.8246 -5.3952 -5.3952 -5.3223 -5.3223 -5.2939 -5.2939 -5.2851 -5.2851 -5.2726 -5.2726 -5.2498 -5.2498 -5.1851 -5.1851 -5.1761 -5.1761 -5.0112 -5.0112 -4.9520 -4.9520 -4.8915 -4.8915 -4.8811 -4.8811 -4.8508 -4.8508 -4.8356 -4.8356 -4.7700 -4.7700 -4.7482 -4.7482 1.3394 1.3394 1.8616 1.8616 1.8873 1.8873 1.9221 1.9221 6.0838 6.0838 6.2645 6.2645 6.6957 6.6957 6.7216 6.7216 6.8151 6.8151 6.8726 6.8726 6.9820 6.9820 7.1225 7.1225 7.1870 7.1870 7.5171 7.5171 7.7761 7.7761 7.8905 7.8905 7.9293 7.9293 8.4557 8.4557 8.5662 8.5662 8.7926 8.7926 8.8298 8.8298 8.8958 8.8958 9.0334 9.0334 9.2330 9.2330 9.3650 9.3650 9.5516 9.5516 9.7027 9.7027 9.8483 9.8483 9.9250 9.9250 10.0177 10.0177 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 0.9999 0.9999 0.8059 0.8059 0.1942 0.1942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1797 ( 19668 PWs) bands (ev): -20.6061 -20.6061 -20.6011 -20.6011 -20.5878 -20.5878 -20.5856 -20.5856 -20.2390 -20.2390 -20.2357 -20.2357 -20.2191 -20.2191 -20.2183 -20.2183 -12.9007 -12.9007 -12.9004 -12.9004 -12.8997 -12.8997 -12.8997 -12.8997 -12.8930 -12.8930 -12.8929 -12.8929 -12.8921 -12.8921 -12.8919 -12.8919 -11.8681 -11.8681 -11.8671 -11.8671 -11.8665 -11.8665 -11.8660 -11.8660 -11.8626 -11.8626 -11.8621 -11.8621 -11.8616 -11.8616 -11.8613 -11.8613 -11.8554 -11.8554 -11.8551 -11.8551 -11.8540 -11.8540 -11.8537 -11.8537 -7.2803 -7.2803 -7.2690 -7.2690 -7.2548 -7.2548 -7.2483 -7.2483 -6.9685 -6.9685 -6.9626 -6.9626 -6.8852 -6.8852 -6.8432 -6.8432 -5.3820 -5.3820 -5.3456 -5.3456 -5.3106 -5.3106 -5.3022 -5.3022 -5.2376 -5.2376 -5.2297 -5.2297 -5.1976 -5.1976 -5.1776 -5.1776 -4.9897 -4.9897 -4.9508 -4.9508 -4.8928 -4.8928 -4.8846 -4.8846 -4.8619 -4.8619 -4.8104 -4.8104 -4.7891 -4.7891 -4.7617 -4.7617 1.4631 1.4631 1.7204 1.7204 1.8985 1.8985 1.9258 1.9258 6.2282 6.2282 6.4011 6.4011 6.4752 6.4752 6.7146 6.7146 6.7441 6.7441 6.7753 6.7753 6.9103 6.9103 7.0039 7.0039 7.3020 7.3020 7.5192 7.5192 7.7453 7.7453 7.7733 7.7733 8.2591 8.2591 8.5386 8.5386 8.5484 8.5484 8.7276 8.7276 8.8352 8.8352 8.9985 8.9985 9.1343 9.1343 9.1542 9.1542 9.3664 9.3664 9.4496 9.4496 9.5890 9.5890 9.6337 9.6337 9.6878 9.6878 10.1111 10.1111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205-0.0000 ( 19646 PWs) bands (ev): -20.6037 -20.6037 -20.5948 -20.5948 -20.5942 -20.5942 -20.5880 -20.5880 -20.2403 -20.2403 -20.2371 -20.2371 -20.2178 -20.2178 -20.2169 -20.2169 -12.9006 -12.9006 -12.9001 -12.9001 -12.9000 -12.9000 -12.8999 -12.8999 -12.8929 -12.8929 -12.8927 -12.8927 -12.8923 -12.8923 -12.8920 -12.8920 -11.8681 -11.8681 -11.8673 -11.8673 -11.8662 -11.8662 -11.8661 -11.8661 -11.8627 -11.8627 -11.8623 -11.8623 -11.8616 -11.8616 -11.8613 -11.8613 -11.8552 -11.8552 -11.8547 -11.8547 -11.8544 -11.8544 -11.8539 -11.8539 -7.2749 -7.2749 -7.2639 -7.2639 -7.2569 -7.2569 -7.2525 -7.2525 -6.9610 -6.9610 -6.9501 -6.9501 -6.9011 -6.9011 -6.8517 -6.8517 -5.3607 -5.3607 -5.3243 -5.3243 -5.2965 -5.2965 -5.2881 -5.2881 -5.2688 -5.2688 -5.2391 -5.2391 -5.2170 -5.2170 -5.1859 -5.1859 -4.9863 -4.9863 -4.9711 -4.9711 -4.9124 -4.9124 -4.8608 -4.8608 -4.8448 -4.8448 -4.8281 -4.8281 -4.7860 -4.7860 -4.7580 -4.7580 1.4940 1.4940 1.7673 1.7673 1.9003 1.9003 1.9280 1.9280 6.0498 6.0498 6.2043 6.2043 6.2655 6.2655 6.6863 6.6863 6.7904 6.7904 6.8835 6.8835 6.9429 6.9429 7.0340 7.0340 7.2639 7.2639 7.3058 7.3058 7.4064 7.4064 7.7472 7.7472 8.2460 8.2460 8.6769 8.6769 8.7709 8.7709 8.8714 8.8714 8.9618 8.9618 9.1786 9.1786 9.2887 9.2887 9.3058 9.3058 9.3518 9.3518 9.4590 9.4590 9.6883 9.6883 9.7503 9.7503 9.9865 9.9865 10.1650 10.1650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205 0.1797 ( 19659 PWs) bands (ev): -20.6019 -20.6019 -20.5980 -20.5980 -20.5916 -20.5916 -20.5891 -20.5891 -20.2395 -20.2395 -20.2379 -20.2379 -20.2176 -20.2176 -20.2171 -20.2171 -12.9005 -12.9005 -12.9002 -12.9002 -12.9000 -12.9000 -12.8999 -12.8999 -12.8929 -12.8929 -12.8927 -12.8927 -12.8923 -12.8923 -12.8921 -12.8921 -11.8677 -11.8677 -11.8670 -11.8670 -11.8668 -11.8668 -11.8663 -11.8663 -11.8625 -11.8625 -11.8622 -11.8622 -11.8617 -11.8617 -11.8614 -11.8614 -11.8550 -11.8550 -11.8548 -11.8548 -11.8543 -11.8543 -11.8540 -11.8540 -7.2747 -7.2747 -7.2691 -7.2691 -7.2547 -7.2547 -7.2511 -7.2511 -6.9559 -6.9559 -6.9467 -6.9467 -6.8933 -6.8933 -6.8664 -6.8664 -5.3594 -5.3594 -5.3420 -5.3420 -5.3062 -5.3062 -5.2981 -5.2981 -5.2414 -5.2414 -5.2233 -5.2233 -5.2070 -5.2070 -5.1905 -5.1905 -4.9853 -4.9853 -4.9710 -4.9710 -4.9134 -4.9134 -4.8696 -4.8696 -4.8517 -4.8517 -4.8424 -4.8424 -4.7716 -4.7716 -4.7572 -4.7572 1.5919 1.5919 1.7838 1.7838 1.8218 1.8218 1.8971 1.8971 6.0721 6.0721 6.1697 6.1697 6.2230 6.2230 6.3605 6.3605 6.8466 6.8466 6.9537 6.9537 7.0208 7.0208 7.1595 7.1595 7.2622 7.2622 7.3929 7.3929 7.5356 7.5356 7.6143 7.6143 8.4460 8.4460 8.7634 8.7634 8.7959 8.7959 8.8352 8.8352 8.9609 8.9609 9.0009 9.0009 9.1483 9.1483 9.2787 9.2787 9.3633 9.3633 9.3963 9.3963 9.6293 9.6293 9.8856 9.8856 10.0051 10.0051 10.0424 10.0424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 19672 PWs) bands (ev): -20.6047 -20.6047 -20.5975 -20.5975 -20.5885 -20.5885 -20.5851 -20.5851 -20.2372 -20.2372 -20.2335 -20.2335 -20.2223 -20.2223 -20.2222 -20.2222 -12.9008 -12.9008 -12.9002 -12.9002 -12.8997 -12.8997 -12.8992 -12.8992 -12.8928 -12.8928 -12.8926 -12.8926 -12.8921 -12.8921 -12.8917 -12.8917 -11.8683 -11.8683 -11.8667 -11.8667 -11.8665 -11.8665 -11.8660 -11.8660 -11.8619 -11.8619 -11.8616 -11.8616 -11.8610 -11.8610 -11.8607 -11.8607 -11.8551 -11.8551 -11.8548 -11.8548 -11.8542 -11.8542 -11.8537 -11.8537 -7.2840 -7.2840 -7.2665 -7.2665 -7.2538 -7.2538 -7.2408 -7.2408 -6.9678 -6.9678 -6.9662 -6.9662 -6.9318 -6.9318 -6.8616 -6.8616 -5.3884 -5.3884 -5.3293 -5.3293 -5.3236 -5.3236 -5.2918 -5.2918 -5.2763 -5.2763 -5.2373 -5.2373 -5.1980 -5.1980 -5.1932 -5.1932 -4.9903 -4.9903 -4.9280 -4.9280 -4.8864 -4.8864 -4.8719 -4.8719 -4.8405 -4.8405 -4.8314 -4.8314 -4.8045 -4.8045 -4.7744 -4.7744 1.5572 1.5572 1.8661 1.8661 1.8969 1.8969 1.9305 1.9305 6.3173 6.3173 6.4068 6.4068 6.4655 6.4655 6.7654 6.7654 6.8308 6.8308 6.9703 6.9703 7.0360 7.0360 7.1110 7.1110 7.3034 7.3034 7.3613 7.3613 7.6020 7.6020 7.6512 7.6512 8.4227 8.4227 8.5443 8.5443 8.5539 8.5539 8.7419 8.7419 8.7992 8.7992 8.9029 8.9029 9.1841 9.1841 9.4232 9.4232 9.4656 9.4656 9.5098 9.5098 9.5267 9.5267 9.8202 9.8202 9.9575 9.9575 10.0023 10.0023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1797 ( 19654 PWs) bands (ev): -20.6031 -20.6031 -20.5995 -20.5995 -20.5874 -20.5874 -20.5858 -20.5858 -20.2363 -20.2363 -20.2344 -20.2344 -20.2223 -20.2223 -20.2222 -20.2222 -12.9006 -12.9006 -12.9002 -12.9002 -12.8997 -12.8997 -12.8993 -12.8993 -12.8928 -12.8928 -12.8926 -12.8926 -12.8920 -12.8920 -12.8918 -12.8918 -11.8679 -11.8679 -11.8671 -11.8671 -11.8664 -11.8664 -11.8659 -11.8659 -11.8620 -11.8620 -11.8616 -11.8616 -11.8611 -11.8611 -11.8606 -11.8606 -11.8551 -11.8551 -11.8549 -11.8549 -11.8541 -11.8541 -11.8538 -11.8538 -7.2808 -7.2808 -7.2722 -7.2722 -7.2510 -7.2510 -7.2418 -7.2418 -6.9724 -6.9724 -6.9664 -6.9664 -6.9109 -6.9109 -6.8768 -6.8768 -5.3916 -5.3916 -5.3444 -5.3444 -5.3188 -5.3188 -5.3056 -5.3056 -5.2417 -5.2417 -5.2285 -5.2285 -5.2023 -5.2023 -5.1940 -5.1940 -4.9797 -4.9797 -4.9443 -4.9443 -4.8984 -4.8984 -4.8766 -4.8766 -4.8498 -4.8498 -4.8209 -4.8209 -4.7949 -4.7949 -4.7759 -4.7759 1.6409 1.6409 1.8055 1.8055 1.8902 1.8902 1.9246 1.9246 6.1908 6.1908 6.3224 6.3224 6.6516 6.6516 6.8004 6.8004 6.8830 6.8830 6.9490 6.9490 7.0194 7.0194 7.0991 7.0991 7.2992 7.2992 7.3485 7.3485 7.4610 7.4610 7.6137 7.6137 8.4650 8.4650 8.5691 8.5691 8.6504 8.6504 8.7360 8.7360 8.8151 8.8151 8.8921 8.8921 9.0309 9.0309 9.1285 9.1285 9.5948 9.5948 9.6692 9.6692 9.8420 9.8420 9.9063 9.9063 10.0807 10.0807 10.1335 10.1335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205-0.0000 ( 19656 PWs) bands (ev): -20.6007 -20.6007 -20.5944 -20.5944 -20.5925 -20.5925 -20.5882 -20.5882 -20.2373 -20.2373 -20.2355 -20.2355 -20.2213 -20.2213 -20.2211 -20.2211 -12.9007 -12.9007 -12.9002 -12.9002 -12.8998 -12.8998 -12.8994 -12.8994 -12.8927 -12.8927 -12.8925 -12.8925 -12.8922 -12.8922 -12.8918 -12.8918 -11.8681 -11.8681 -11.8668 -11.8668 -11.8666 -11.8666 -11.8660 -11.8660 -11.8619 -11.8619 -11.8615 -11.8615 -11.8611 -11.8611 -11.8607 -11.8607 -11.8550 -11.8550 -11.8546 -11.8546 -11.8544 -11.8544 -11.8540 -11.8540 -7.2753 -7.2753 -7.2616 -7.2616 -7.2565 -7.2565 -7.2485 -7.2485 -6.9652 -6.9652 -6.9589 -6.9589 -6.9234 -6.9234 -6.8840 -6.8840 -5.3667 -5.3667 -5.3281 -5.3281 -5.3029 -5.3029 -5.2912 -5.2912 -5.2601 -5.2601 -5.2506 -5.2506 -5.2137 -5.2137 -5.1995 -5.1995 -4.9943 -4.9943 -4.9675 -4.9675 -4.9133 -4.9133 -4.8648 -4.8648 -4.8467 -4.8467 -4.8204 -4.8204 -4.7885 -4.7885 -4.7589 -4.7589 1.6546 1.6546 1.8112 1.8112 1.9109 1.9109 1.9445 1.9445 6.1420 6.1420 6.1946 6.1946 6.3987 6.3987 6.5715 6.5715 6.9312 6.9312 6.9983 6.9983 7.0770 7.0770 7.1450 7.1450 7.1917 7.1917 7.2616 7.2616 7.4508 7.4508 7.5079 7.5079 8.6457 8.6457 8.7195 8.7195 8.8311 8.8311 8.8830 8.8830 8.9880 8.9880 9.0185 9.0185 9.0422 9.0422 9.3167 9.3167 9.3513 9.3513 9.4837 9.4837 9.6123 9.6123 9.6699 9.6699 9.8934 9.8934 10.3038 10.3038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205 0.1797 ( 19675 PWs) bands (ev): -20.5994 -20.5994 -20.5965 -20.5965 -20.5909 -20.5909 -20.5890 -20.5890 -20.2368 -20.2368 -20.2359 -20.2359 -20.2213 -20.2213 -20.2212 -20.2212 -12.9005 -12.9005 -12.9001 -12.9001 -12.8999 -12.8999 -12.8995 -12.8995 -12.8927 -12.8927 -12.8926 -12.8926 -12.8921 -12.8921 -12.8919 -12.8919 -11.8677 -11.8677 -11.8670 -11.8670 -11.8666 -11.8666 -11.8662 -11.8662 -11.8619 -11.8619 -11.8617 -11.8617 -11.8611 -11.8611 -11.8607 -11.8607 -11.8549 -11.8549 -11.8547 -11.8547 -11.8543 -11.8543 -11.8541 -11.8541 -7.2737 -7.2737 -7.2673 -7.2673 -7.2535 -7.2535 -7.2474 -7.2474 -6.9627 -6.9627 -6.9566 -6.9566 -6.9167 -6.9167 -6.8955 -6.8955 -5.3739 -5.3739 -5.3442 -5.3442 -5.2955 -5.2955 -5.2787 -5.2787 -5.2542 -5.2542 -5.2371 -5.2371 -5.2174 -5.2174 -5.2013 -5.2013 -4.9933 -4.9933 -4.9769 -4.9769 -4.9159 -4.9159 -4.8920 -4.8920 -4.8293 -4.8293 -4.8136 -4.8136 -4.7802 -4.7802 -4.7657 -4.7657 1.7207 1.7207 1.8340 1.8340 1.8633 1.8633 1.9142 1.9142 6.1366 6.1366 6.2419 6.2419 6.2959 6.2959 6.4507 6.4507 6.8816 6.8816 7.0098 7.0098 7.0840 7.0840 7.1486 7.1486 7.2966 7.2966 7.3618 7.3618 7.4481 7.4481 7.5525 7.5525 8.6250 8.6250 8.7141 8.7141 8.7712 8.7712 8.7959 8.7959 8.9003 8.9003 8.9673 8.9673 9.1708 9.1708 9.2485 9.2485 9.4213 9.4213 9.5864 9.5864 9.6519 9.6519 9.7456 9.7456 10.0539 10.0539 10.1557 10.1557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 19692 PWs) bands (ev): -20.5989 -20.5989 -20.5989 -20.5989 -20.5865 -20.5865 -20.5865 -20.5865 -20.2297 -20.2297 -20.2297 -20.2297 -20.2295 -20.2295 -20.2295 -20.2295 -12.9005 -12.9005 -12.9005 -12.9005 -12.8992 -12.8992 -12.8992 -12.8992 -12.8922 -12.8922 -12.8922 -12.8922 -12.8920 -12.8920 -12.8920 -12.8920 -11.8675 -11.8675 -11.8675 -11.8675 -11.8662 -11.8662 -11.8662 -11.8662 -11.8610 -11.8610 -11.8610 -11.8610 -11.8601 -11.8601 -11.8601 -11.8601 -11.8547 -11.8547 -11.8547 -11.8547 -11.8542 -11.8542 -11.8542 -11.8542 -7.2803 -7.2803 -7.2803 -7.2803 -7.2390 -7.2390 -7.2390 -7.2390 -6.9651 -6.9651 -6.9651 -6.9651 -6.9323 -6.9323 -6.9323 -6.9323 -5.3607 -5.3607 -5.3607 -5.3607 -5.3357 -5.3357 -5.3357 -5.3357 -5.2434 -5.2434 -5.2434 -5.2434 -5.1886 -5.1886 -5.1886 -5.1886 -4.9616 -4.9616 -4.9616 -4.9616 -4.9008 -4.9008 -4.9008 -4.9008 -4.8296 -4.8296 -4.8296 -4.8296 -4.7834 -4.7834 -4.7834 -4.7834 1.8595 1.8595 1.8595 1.8595 1.8927 1.8927 1.8927 1.8927 6.2393 6.2393 6.2393 6.2393 6.6258 6.6258 6.6258 6.6258 6.9874 6.9874 6.9874 6.9874 7.1944 7.1944 7.1944 7.1944 7.5338 7.5338 7.5338 7.5338 7.7115 7.7115 7.7115 7.7115 8.4520 8.4520 8.4520 8.4520 8.6560 8.6560 8.6560 8.6560 8.9205 8.9205 8.9205 8.9205 9.2634 9.2634 9.2634 9.2634 9.5741 9.5741 9.5741 9.5741 9.6336 9.6336 9.6336 9.6336 9.9890 9.9890 9.9890 9.9890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1797 ( 19668 PWs) bands (ev): -20.5989 -20.5989 -20.5989 -20.5989 -20.5865 -20.5865 -20.5865 -20.5865 -20.2301 -20.2301 -20.2301 -20.2301 -20.2291 -20.2291 -20.2291 -20.2291 -12.9004 -12.9004 -12.9003 -12.9003 -12.8994 -12.8994 -12.8994 -12.8994 -12.8922 -12.8922 -12.8922 -12.8922 -12.8920 -12.8920 -12.8920 -12.8920 -11.8675 -11.8675 -11.8673 -11.8673 -11.8662 -11.8662 -11.8660 -11.8660 -11.8614 -11.8614 -11.8610 -11.8610 -11.8603 -11.8603 -11.8600 -11.8600 -11.8546 -11.8546 -11.8546 -11.8546 -11.8543 -11.8543 -11.8542 -11.8542 -7.2806 -7.2806 -7.2805 -7.2805 -7.2383 -7.2383 -7.2382 -7.2382 -6.9644 -6.9644 -6.9614 -6.9614 -6.9362 -6.9362 -6.9333 -6.9333 -5.3852 -5.3852 -5.3775 -5.3775 -5.3157 -5.3157 -5.3102 -5.3102 -5.2350 -5.2350 -5.2340 -5.2340 -5.1907 -5.1907 -5.1832 -5.1832 -4.9947 -4.9947 -4.9901 -4.9901 -4.9041 -4.9041 -4.8805 -4.8805 -4.8208 -4.8208 -4.8199 -4.8199 -4.7897 -4.7897 -4.7780 -4.7780 1.8655 1.8655 1.8688 1.8688 1.8933 1.8933 1.8977 1.8977 6.0664 6.0664 6.0707 6.0707 6.7273 6.7273 6.7920 6.7920 7.0840 7.0840 7.1377 7.1377 7.1536 7.1536 7.2402 7.2402 7.5125 7.5125 7.5521 7.5521 7.5981 7.5981 7.6337 7.6337 8.3405 8.3405 8.3432 8.3432 8.5894 8.5894 8.5950 8.5950 9.0566 9.0566 9.0964 9.0964 9.1935 9.1935 9.2529 9.2529 9.7003 9.7003 9.7323 9.7323 9.8011 9.8011 9.8052 9.8052 10.0126 10.0126 10.0268 10.0268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205 0.0000 ( 19674 PWs) bands (ev): -20.5958 -20.5958 -20.5958 -20.5958 -20.5896 -20.5896 -20.5896 -20.5896 -20.2297 -20.2297 -20.2297 -20.2297 -20.2295 -20.2295 -20.2295 -20.2295 -12.9004 -12.9004 -12.9004 -12.9004 -12.8993 -12.8993 -12.8993 -12.8993 -12.8922 -12.8922 -12.8922 -12.8922 -12.8920 -12.8920 -12.8920 -12.8920 -11.8674 -11.8674 -11.8674 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205 0.1797 ( 19702 PWs) bands (ev): -20.5958 -20.5958 -20.5958 -20.5958 -20.5896 -20.5896 -20.5896 -20.5896 -20.2299 -20.2299 -20.2299 -20.2299 -20.2293 -20.2293 -20.2293 -20.2293 -12.9002 -12.9002 -12.9001 -12.9001 -12.8996 -12.8996 -12.8995 -12.8995 -12.8922 -12.8922 -12.8922 -12.8922 -12.8920 -12.8920 -12.8920 -12.8920 -11.8673 -11.8673 -11.8670 -11.8670 -11.8665 -11.8665 -11.8662 -11.8662 -11.8614 -11.8614 -11.8610 -11.8610 -11.8604 -11.8604 -11.8600 -11.8600 -11.8546 -11.8546 -11.8545 -11.8545 -11.8543 -11.8543 -11.8543 -11.8543 -7.2694 -7.2694 -7.2688 -7.2688 -7.2477 -7.2477 -7.2471 -7.2471 -6.9585 -6.9585 -6.9573 -6.9573 -6.9439 -6.9439 -6.9427 -6.9427 -5.3521 -5.3521 -5.3456 -5.3456 -5.2970 -5.2970 -5.2934 -5.2934 -5.2657 -5.2657 -5.2606 -5.2606 -5.2140 -5.2140 -5.2125 -5.2125 -4.9863 -4.9863 -4.9716 -4.9716 -4.9291 -4.9291 -4.9091 -4.9091 -4.8117 -4.8117 -4.8045 -4.8045 -4.7781 -4.7781 -4.7756 -4.7756 1.8823 1.8823 1.8848 1.8848 1.9003 1.9003 1.9039 1.9039 6.1082 6.1082 6.1146 6.1146 6.3822 6.3822 6.4019 6.4019 7.1546 7.1546 7.2048 7.2048 7.2137 7.2137 7.2821 7.2821 7.4223 7.4223 7.4693 7.4693 7.4805 7.4805 7.5324 7.5324 8.5967 8.5967 8.6119 8.6119 8.7976 8.7976 8.8170 8.8170 9.0193 9.0193 9.0199 9.0199 9.1615 9.1615 9.1793 9.1793 9.4929 9.4929 9.4934 9.4934 9.6849 9.6849 9.6929 9.6929 10.0955 10.0955 10.1134 10.1134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205-0.1797 ( 19659 PWs) bands (ev): -20.6019 -20.6019 -20.5980 -20.5980 -20.5916 -20.5916 -20.5891 -20.5891 -20.2395 -20.2395 -20.2379 -20.2379 -20.2176 -20.2176 -20.2171 -20.2171 -12.9005 -12.9005 -12.9002 -12.9002 -12.9000 -12.9000 -12.8999 -12.8999 -12.8929 -12.8929 -12.8928 -12.8928 -12.8923 -12.8923 -12.8921 -12.8921 -11.8677 -11.8677 -11.8670 -11.8670 -11.8668 -11.8668 -11.8663 -11.8663 -11.8625 -11.8625 -11.8622 -11.8622 -11.8617 -11.8617 -11.8614 -11.8614 -11.8550 -11.8550 -11.8548 -11.8548 -11.8543 -11.8543 -11.8540 -11.8540 -7.2747 -7.2747 -7.2691 -7.2691 -7.2547 -7.2547 -7.2511 -7.2511 -6.9559 -6.9559 -6.9467 -6.9467 -6.8933 -6.8933 -6.8664 -6.8664 -5.3594 -5.3594 -5.3420 -5.3420 -5.3062 -5.3062 -5.2981 -5.2981 -5.2414 -5.2414 -5.2233 -5.2233 -5.2070 -5.2070 -5.1905 -5.1905 -4.9853 -4.9853 -4.9710 -4.9710 -4.9134 -4.9134 -4.8696 -4.8696 -4.8517 -4.8517 -4.8424 -4.8424 -4.7716 -4.7716 -4.7572 -4.7572 1.5919 1.5919 1.7838 1.7838 1.8218 1.8218 1.8971 1.8971 6.0721 6.0721 6.1697 6.1697 6.2230 6.2230 6.3605 6.3605 6.8466 6.8466 6.9537 6.9537 7.0209 7.0209 7.1595 7.1595 7.2622 7.2622 7.3929 7.3929 7.5356 7.5356 7.6143 7.6143 8.4460 8.4460 8.7634 8.7634 8.7959 8.7959 8.8352 8.8352 8.9609 8.9609 9.0009 9.0009 9.1483 9.1483 9.2787 9.2787 9.3633 9.3633 9.3963 9.3963 9.6293 9.6293 9.8856 9.8856 10.0051 10.0051 10.0424 10.0424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205-0.1797 ( 19675 PWs) bands (ev): -20.5994 -20.5994 -20.5965 -20.5965 -20.5909 -20.5909 -20.5890 -20.5890 -20.2368 -20.2368 -20.2359 -20.2359 -20.2213 -20.2213 -20.2212 -20.2212 -12.9005 -12.9005 -12.9001 -12.9001 -12.8999 -12.8999 -12.8995 -12.8995 -12.8927 -12.8927 -12.8926 -12.8926 -12.8921 -12.8921 -12.8919 -12.8919 -11.8677 -11.8677 -11.8670 -11.8670 -11.8666 -11.8666 -11.8662 -11.8662 -11.8619 -11.8619 -11.8617 -11.8617 -11.8611 -11.8611 -11.8607 -11.8607 -11.8549 -11.8549 -11.8547 -11.8547 -11.8543 -11.8543 -11.8541 -11.8541 -7.2737 -7.2737 -7.2673 -7.2673 -7.2535 -7.2535 -7.2474 -7.2474 -6.9627 -6.9627 -6.9566 -6.9566 -6.9167 -6.9167 -6.8955 -6.8955 -5.3739 -5.3739 -5.3442 -5.3442 -5.2955 -5.2955 -5.2787 -5.2787 -5.2542 -5.2542 -5.2371 -5.2371 -5.2174 -5.2174 -5.2013 -5.2013 -4.9933 -4.9933 -4.9769 -4.9769 -4.9159 -4.9159 -4.8920 -4.8920 -4.8293 -4.8293 -4.8136 -4.8136 -4.7802 -4.7802 -4.7657 -4.7657 1.7207 1.7207 1.8340 1.8340 1.8633 1.8633 1.9142 1.9142 6.1366 6.1366 6.2419 6.2419 6.2959 6.2959 6.4506 6.4506 6.8816 6.8816 7.0098 7.0098 7.0840 7.0840 7.1486 7.1486 7.2966 7.2966 7.3618 7.3618 7.4481 7.4481 7.5525 7.5525 8.6250 8.6250 8.7141 8.7141 8.7712 8.7712 8.7959 8.7959 8.9003 8.9003 8.9673 8.9673 9.1708 9.1708 9.2485 9.2485 9.4213 9.4213 9.5864 9.5864 9.6519 9.6519 9.7456 9.7456 10.0539 10.0539 10.1557 10.1557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2205-0.1797 ( 19702 PWs) bands (ev): -20.5958 -20.5958 -20.5958 -20.5958 -20.5896 -20.5896 -20.5896 -20.5896 -20.2299 -20.2299 -20.2299 -20.2299 -20.2293 -20.2293 -20.2293 -20.2293 -12.9002 -12.9002 -12.9001 -12.9001 -12.8996 -12.8996 -12.8995 -12.8995 -12.8922 -12.8922 -12.8922 -12.8922 -12.8920 -12.8920 -12.8920 -12.8920 -11.8673 -11.8673 -11.8670 -11.8670 -11.8665 -11.8665 -11.8662 -11.8662 -11.8614 -11.8614 -11.8610 -11.8610 -11.8604 -11.8604 -11.8600 -11.8600 -11.8546 -11.8546 -11.8545 -11.8545 -11.8543 -11.8543 -11.8543 -11.8543 -7.2694 -7.2694 -7.2688 -7.2688 -7.2477 -7.2477 -7.2471 -7.2471 -6.9585 -6.9585 -6.9573 -6.9573 -6.9439 -6.9439 -6.9427 -6.9427 -5.3521 -5.3521 -5.3456 -5.3456 -5.2970 -5.2970 -5.2934 -5.2934 -5.2657 -5.2657 -5.2606 -5.2606 -5.2141 -5.2141 -5.2125 -5.2125 -4.9863 -4.9863 -4.9716 -4.9716 -4.9291 -4.9291 -4.9091 -4.9091 -4.8117 -4.8117 -4.8045 -4.8045 -4.7781 -4.7781 -4.7756 -4.7756 1.8823 1.8823 1.8848 1.8848 1.9003 1.9003 1.9039 1.9039 6.1082 6.1082 6.1146 6.1146 6.3822 6.3822 6.4019 6.4019 7.1546 7.1546 7.2047 7.2047 7.2137 7.2137 7.2821 7.2821 7.4223 7.4223 7.4693 7.4693 7.4805 7.4805 7.5324 7.5324 8.5967 8.5967 8.6119 8.6119 8.7976 8.7976 8.8170 8.8170 9.0193 9.0193 9.0199 9.0199 9.1615 9.1615 9.1793 9.1793 9.4929 9.4929 9.4934 9.4934 9.6849 9.6849 9.6929 9.6929 10.0955 10.0956 10.1134 10.1134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.9099 ev ! total energy = -1154.55579055 Ry Harris-Foulkes estimate = -1154.55579055 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -380.54411710 Ry hartree contribution = 253.41032303 Ry xc contribution = -354.66960838 Ry ewald contribution = -672.75233331 Ry smearing contrib. (-TS) = -0.00005479 Ry convergence has been achieved in 12 iterations Writing output data file Ba2Sn.save init_run : 5.50s CPU 5.67s WALL ( 1 calls) electrons : 262.24s CPU 264.11s WALL ( 1 calls) Called by init_run: wfcinit : 4.97s CPU 5.02s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 228.94s CPU 230.47s WALL ( 13 calls) sum_band : 30.56s CPU 30.83s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.13s WALL ( 13 calls) newd : 2.54s CPU 2.59s WALL ( 13 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.38s WALL ( 405 calls) cegterg : 221.88s CPU 223.29s WALL ( 195 calls) Called by sum_band: sum_band:bec : 3.05s CPU 3.05s WALL ( 195 calls) addusdens : 1.23s CPU 1.25s WALL ( 13 calls) Called by *egterg: h_psi : 130.62s CPU 131.89s WALL ( 1051 calls) s_psi : 13.97s CPU 13.95s WALL ( 1051 calls) g_psi : 0.18s CPU 0.17s WALL ( 841 calls) cdiaghg : 56.38s CPU 56.52s WALL ( 1021 calls) cegterg:over : 9.30s CPU 9.38s WALL ( 841 calls) cegterg:upda : 7.08s CPU 7.12s WALL ( 841 calls) cegterg:last : 2.68s CPU 2.67s WALL ( 195 calls) cdiaghg:chol : 2.18s CPU 2.21s WALL ( 1021 calls) cdiaghg:inve : 1.76s CPU 1.78s WALL ( 1021 calls) cdiaghg:para : 3.93s CPU 3.96s WALL ( 2042 calls) Called by h_psi: h_psi:vloc : 108.68s CPU 109.96s WALL ( 1051 calls) h_psi:vnl : 21.53s CPU 21.58s WALL ( 1051 calls) add_vuspsi : 11.04s CPU 11.05s WALL ( 1051 calls) General routines calbec : 14.53s CPU 14.55s WALL ( 1246 calls) fft : 0.38s CPU 0.37s WALL ( 397 calls) ffts : 0.05s CPU 0.07s WALL ( 104 calls) fftw : 125.52s CPU 126.91s WALL ( 392396 calls) interpolate : 0.17s CPU 0.17s WALL ( 104 calls) Parallel routines fft_scatter : 84.00s CPU 84.64s WALL ( 392897 calls) PWSCF : 4m39.64s CPU 4m46.20s WALL This run was terminated on: 22:31:25 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=