Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:32:15 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 45 44 12 2591 2535 363 Max 46 45 13 2595 2554 368 Sum 3255 3219 881 186677 183181 26287 bravais-lattice index = 14 lattice parameter (alat) = 11.3045 a.u. unit-cell volume = 1894.6692 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 11.304530 celldm(2)= 0.987580 celldm(3)= 1.329015 celldm(4)= 0.038737 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 0.987580 0.000000 ) a(3) = ( 0.000000 0.051482 1.328017 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.012577 -0.039253 ) b(3) = ( 0.000000 0.000000 0.753002 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 1.00) Rb 9.00 85.46780 Rb( 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 [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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2510007), wk = 0.0416667 k( 3) = ( 0.0000000 0.2531441 -0.0098133), wk = 0.0416667 k( 4) = ( 0.0000000 0.2531441 0.2411874), wk = 0.0416667 k( 5) = ( 0.0000000 0.2531441 -0.2608140), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5062883 0.0196266), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5062883 0.2706274), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2510007), wk = 0.0833333 k( 10) = ( 0.2500000 0.2531441 -0.0098133), wk = 0.0833333 k( 11) = ( 0.2500000 0.2531441 0.2411874), wk = 0.0833333 k( 12) = ( 0.2500000 0.2531441 -0.2608140), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5062883 0.0196266), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5062883 0.2706274), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2510007), wk = 0.0416667 k( 17) = ( -0.5000000 0.2531441 -0.0098133), wk = 0.0416667 k( 18) = ( -0.5000000 0.2531441 0.2411874), wk = 0.0416667 k( 19) = ( -0.5000000 0.2531441 -0.2608140), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5062883 0.0196266), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5062883 0.2706274), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 186677 G-vectors FFT dimensions: ( 72, 64, 90) Smooth grid: 183181 G-vectors FFT dimensions: ( 72, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.61 Mb ( 668, 158) NL pseudopotentials 1.75 Mb ( 334, 344) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2593) G-vector shells 0.02 Mb ( 2550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.44 Mb ( 668, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.66 Mb ( 344, 2, 158) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 131.89497, renormalised to 132.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 93.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 54.7 secs total energy = -1095.53507911 Ry Harris-Foulkes estimate = -1102.73636025 Ry estimated scf accuracy < 8.83402838 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 3.9 total cpu time spent up to now is 113.5 secs total energy = -1092.42749374 Ry Harris-Foulkes estimate = -1115.88879132 Ry estimated scf accuracy < 81.00327520 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 3.0 total cpu time spent up to now is 156.5 secs total energy = -1100.77286969 Ry Harris-Foulkes estimate = -1101.66006979 Ry estimated scf accuracy < 2.60460200 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 3.3 total cpu time spent up to now is 189.8 secs total energy = -1101.06108117 Ry Harris-Foulkes estimate = -1101.14545693 Ry estimated scf accuracy < 0.25035468 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 5.9 total cpu time spent up to now is 240.8 secs total energy = -1101.15130473 Ry Harris-Foulkes estimate = -1101.17906207 Ry estimated scf accuracy < 0.07364636 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-05, avg # of iterations = 5.7 total cpu time spent up to now is 279.7 secs total energy = -1101.15566137 Ry Harris-Foulkes estimate = -1101.17316242 Ry estimated scf accuracy < 0.07477193 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-05, avg # of iterations = 1.1 total cpu time spent up to now is 308.2 secs total energy = -1101.15865388 Ry Harris-Foulkes estimate = -1101.17502812 Ry estimated scf accuracy < 0.09492204 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-05, avg # of iterations = 1.1 total cpu time spent up to now is 336.4 secs total energy = -1101.16394429 Ry Harris-Foulkes estimate = -1101.16735101 Ry estimated scf accuracy < 0.00946879 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-06, avg # of iterations = 3.2 total cpu time spent up to now is 375.4 secs total energy = -1101.16551635 Ry Harris-Foulkes estimate = -1101.16565648 Ry estimated scf accuracy < 0.00055657 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-07, avg # of iterations = 8.5 total cpu time spent up to now is 446.5 secs total energy = -1101.16581357 Ry Harris-Foulkes estimate = -1101.16583793 Ry estimated scf accuracy < 0.00010561 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 483.4 secs total energy = -1101.16581918 Ry Harris-Foulkes estimate = -1101.16582248 Ry estimated scf accuracy < 0.00000822 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-09, avg # of iterations = 3.0 total cpu time spent up to now is 528.8 secs total energy = -1101.16582204 Ry Harris-Foulkes estimate = -1101.16582263 Ry estimated scf accuracy < 0.00000134 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.1 total cpu time spent up to now is 565.9 secs total energy = -1101.16582208 Ry Harris-Foulkes estimate = -1101.16582229 Ry estimated scf accuracy < 0.00000064 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 593.7 secs total energy = -1101.16582218 Ry Harris-Foulkes estimate = -1101.16582224 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 626.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22909 PWs) bands (ev): -73.7157 -73.7157 -73.7153 -73.7153 -44.7128 -44.7128 -44.7102 -44.7102 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2779 -42.2779 -42.2779 -42.2779 -20.6552 -20.6552 -20.6421 -20.6421 -20.2332 -20.2332 -20.1794 -20.1794 -16.8077 -16.8077 -16.7921 -16.7921 -16.6473 -16.6473 -16.6290 -16.6290 -16.6024 -16.6024 -16.5907 -16.5907 -11.9135 -11.9135 -11.8530 -11.8530 -11.4396 -11.4396 -11.4116 -11.4116 -11.3809 -11.3809 -11.3503 -11.3503 -11.3191 -11.3191 -11.3019 -11.3019 -5.4343 -5.4343 -5.4002 -5.4002 -5.1355 -5.1355 -4.8812 -4.8812 -4.5953 -4.5953 -4.5847 -4.5847 -4.5532 -4.5532 -4.4756 -4.4756 -4.2974 -4.2974 -4.0970 -4.0970 -4.0384 -4.0384 -3.9540 -3.9540 1.1891 1.1891 1.2819 1.2819 1.3993 1.3993 1.4212 1.4212 1.4734 1.4734 1.5591 1.5591 1.5611 1.5611 1.5767 1.5767 1.7015 1.7015 1.7292 1.7292 1.7754 1.7754 1.9935 1.9935 2.5771 2.5771 2.6052 2.6052 2.7804 2.7804 2.7951 2.7951 2.8028 2.8028 3.0444 3.0444 3.9849 3.9849 3.9851 3.9851 4.0291 4.0291 4.1049 4.1049 4.1194 4.1194 4.2496 4.2496 6.9962 6.9962 7.0677 7.0677 7.0830 7.0830 7.2254 7.2254 8.2378 8.2378 8.3916 8.3916 8.4059 8.4059 8.5197 8.5197 8.6126 8.6126 8.6376 8.6376 8.8665 8.8665 11.2573 11.2574 11.3228 11.3228 11.6009 11.6010 11.6656 11.6656 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 0.9985 0.9985 0.7706 0.7706 0.5221 0.5221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2510 ( 22886 PWs) bands (ev): -73.7153 -73.7153 -73.7147 -73.7147 -44.7128 -44.7128 -44.7102 -44.7102 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2779 -42.2779 -42.2779 -42.2779 -20.6530 -20.6530 -20.6441 -20.6441 -20.2333 -20.2333 -20.1794 -20.1794 -16.8077 -16.8077 -16.7920 -16.7920 -16.6473 -16.6473 -16.6289 -16.6289 -16.6023 -16.6023 -16.5906 -16.5906 -11.9334 -11.9334 -11.8516 -11.8516 -11.4237 -11.4237 -11.4068 -11.4068 -11.3729 -11.3729 -11.3597 -11.3597 -11.3175 -11.3175 -11.3035 -11.3035 -5.4472 -5.4472 -5.3958 -5.3958 -5.1323 -5.1323 -4.8809 -4.8809 -4.6197 -4.6197 -4.5675 -4.5675 -4.5561 -4.5561 -4.4726 -4.4726 -4.2877 -4.2877 -4.0971 -4.0971 -4.0118 -4.0118 -3.9493 -3.9493 1.1083 1.1083 1.2677 1.2677 1.3306 1.3306 1.3829 1.3829 1.4795 1.4795 1.5006 1.5006 1.5679 1.5679 1.6029 1.6029 1.7017 1.7017 1.7417 1.7417 1.7479 1.7479 1.9438 1.9438 2.5901 2.5901 2.7738 2.7738 2.7928 2.7928 2.8221 2.8221 2.9063 2.9063 2.9965 2.9965 3.9891 3.9891 4.0094 4.0094 4.0252 4.0252 4.0727 4.0727 4.1148 4.1148 4.2126 4.2126 6.9868 6.9868 7.1146 7.1146 7.1311 7.1311 7.2142 7.2142 8.1615 8.1615 8.3728 8.3728 8.4304 8.4304 8.4557 8.4557 8.6028 8.6028 8.6480 8.6480 9.4754 9.4754 10.5436 10.5436 11.3817 11.3817 11.6338 11.6338 11.6528 11.6528 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 0.9992 0.9992 0.0968 0.0968 0.0309 0.0309 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2531-0.0098 ( 22895 PWs) bands (ev): -73.7156 -73.7156 -73.7145 -73.7145 -44.7128 -44.7128 -44.7102 -44.7102 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2780 -42.2780 -42.2779 -42.2779 -20.6541 -20.6541 -20.6419 -20.6419 -20.2309 -20.2309 -20.1817 -20.1817 -16.8077 -16.8077 -16.7920 -16.7920 -16.6474 -16.6474 -16.6290 -16.6290 -16.6023 -16.6023 -16.5907 -16.5907 -11.9015 -11.9015 -11.8556 -11.8556 -11.4508 -11.4508 -11.4110 -11.4110 -11.3984 -11.3984 -11.3603 -11.3603 -11.3180 -11.3180 -11.3022 -11.3022 -5.4338 -5.4338 -5.3919 -5.3919 -5.0898 -5.0898 -4.9075 -4.9075 -4.5972 -4.5972 -4.5715 -4.5715 -4.5412 -4.5412 -4.4665 -4.4665 -4.2456 -4.2456 -4.0862 -4.0862 -4.0268 -4.0268 -3.9460 -3.9460 1.1679 1.1679 1.2148 1.2148 1.3032 1.3032 1.4455 1.4455 1.4708 1.4708 1.5084 1.5084 1.5174 1.5174 1.5578 1.5578 1.6763 1.6763 1.7549 1.7549 1.8458 1.8458 2.0018 2.0018 2.5295 2.5295 2.6833 2.6833 2.7497 2.7497 2.7836 2.7836 2.8308 2.8308 3.0022 3.0022 3.9448 3.9448 4.0152 4.0152 4.0266 4.0266 4.0510 4.0510 4.1499 4.1499 4.2446 4.2446 6.9872 6.9872 7.0484 7.0484 7.0790 7.0790 7.1906 7.1906 8.1500 8.1500 8.3184 8.3184 8.3639 8.3639 8.4712 8.4712 8.6290 8.6290 8.6604 8.6604 9.5248 9.5248 11.2910 11.2910 11.4977 11.4977 11.6977 11.6978 11.8162 11.8162 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 0.9992 0.9992 0.9331 0.9331 0.5953 0.5953 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2531 0.2412 ( 22866 PWs) bands (ev): -73.7150 -73.7150 -73.7140 -73.7140 -44.7128 -44.7128 -44.7102 -44.7102 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2779 -42.2779 -42.2779 -42.2779 -20.6529 -20.6529 -20.6430 -20.6430 -20.2309 -20.2309 -20.1817 -20.1817 -16.8077 -16.8077 -16.7920 -16.7920 -16.6473 -16.6473 -16.6289 -16.6289 -16.6023 -16.6023 -16.5907 -16.5907 -11.9172 -11.9172 -11.8568 -11.8568 -11.4554 -11.4554 -11.4099 -11.4099 -11.3903 -11.3903 -11.3477 -11.3477 -11.3165 -11.3165 -11.3033 -11.3033 -5.4379 -5.4379 -5.3903 -5.3903 -5.0850 -5.0850 -4.9012 -4.9012 -4.6115 -4.6115 -4.5557 -4.5557 -4.5269 -4.5269 -4.4845 -4.4845 -4.2449 -4.2449 -4.0862 -4.0862 -4.0092 -4.0092 -3.9500 -3.9500 1.1186 1.1186 1.1863 1.1863 1.2378 1.2378 1.3790 1.3790 1.4669 1.4669 1.4961 1.4961 1.5357 1.5357 1.5657 1.5657 1.6801 1.6801 1.7562 1.7562 1.8348 1.8348 1.9508 1.9508 2.6094 2.6094 2.6913 2.6913 2.7968 2.7968 2.8240 2.8240 2.9170 2.9170 3.0422 3.0422 3.9340 3.9340 3.9455 3.9455 3.9870 3.9870 4.0706 4.0706 4.1492 4.1492 4.2634 4.2634 6.9844 6.9844 7.0726 7.0726 7.1233 7.1233 7.1823 7.1823 8.1315 8.1315 8.2963 8.2963 8.4364 8.4364 8.4630 8.4630 8.5985 8.5985 8.6832 8.6832 10.0014 10.0014 10.8180 10.8180 11.6346 11.6346 11.6417 11.6417 11.7592 11.7593 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 0.9993 0.9993 0.7019 0.7019 0.0536 0.0536 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2531-0.2608 ( 22870 PWs) bands (ev): -73.7149 -73.7149 -73.7142 -73.7142 -44.7128 -44.7128 -44.7102 -44.7102 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2779 -42.2779 -42.2779 -42.2779 -20.6521 -20.6521 -20.6438 -20.6438 -20.2309 -20.2309 -20.1817 -20.1817 -16.8077 -16.8077 -16.7920 -16.7920 -16.6473 -16.6473 -16.6289 -16.6289 -16.6023 -16.6023 -16.5907 -16.5907 -11.9193 -11.9193 -11.8571 -11.8571 -11.4347 -11.4347 -11.4124 -11.4124 -11.3958 -11.3958 -11.3579 -11.3579 -11.3165 -11.3165 -11.3035 -11.3035 -5.4455 -5.4455 -5.3830 -5.3830 -5.0864 -5.0864 -4.8981 -4.8981 -4.6225 -4.6225 -4.5799 -4.5799 -4.5199 -4.5199 -4.4617 -4.4617 -4.2465 -4.2465 -4.0812 -4.0812 -4.0141 -4.0141 -3.9420 -3.9420 1.0966 1.0966 1.1989 1.1989 1.2799 1.2799 1.3724 1.3724 1.4722 1.4722 1.4875 1.4875 1.5193 1.5193 1.5524 1.5524 1.7115 1.7115 1.7316 1.7316 1.8177 1.8177 1.9447 1.9447 2.5686 2.5686 2.7805 2.7805 2.8138 2.8138 2.8512 2.8512 2.8989 2.8989 2.9692 2.9692 3.9061 3.9061 3.9890 3.9890 4.0176 4.0176 4.0919 4.0919 4.1546 4.1546 4.2129 4.2129 6.9771 6.9771 7.0783 7.0783 7.1113 7.1113 7.1964 7.1964 8.0973 8.0973 8.2352 8.2352 8.4574 8.4574 8.5278 8.5278 8.5993 8.5993 8.6755 8.6755 9.9120 9.9120 10.9484 10.9484 11.2991 11.2991 11.5669 11.5669 11.6913 11.6913 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 0.9996 0.9996 0.6074 0.6074 0.1201 0.1201 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5063 0.0196 ( 22912 PWs) bands (ev): -73.7160 -73.7160 -73.7148 -73.7148 -44.7128 -44.7128 -44.7102 -44.7102 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2780 -42.2780 -42.2779 -42.2779 -20.6531 -20.6531 -20.6418 -20.6418 -20.2283 -20.2283 -20.1842 -20.1842 -16.8077 -16.8077 -16.7921 -16.7921 -16.6473 -16.6473 -16.6290 -16.6290 -16.6023 -16.6023 -16.5908 -16.5908 -11.8841 -11.8841 -11.8641 -11.8641 -11.4453 -11.4453 -11.4369 -11.4369 -11.4026 -11.4026 -11.3737 -11.3737 -11.3168 -11.3168 -11.3025 -11.3025 -5.4327 -5.4327 -5.3858 -5.3858 -5.0255 -5.0255 -4.9508 -4.9508 -4.5959 -4.5959 -4.5785 -4.5785 -4.5147 -4.5147 -4.4599 -4.4599 -4.1917 -4.1917 -4.0559 -4.0559 -4.0321 -4.0321 -3.9347 -3.9347 1.1290 1.1290 1.1382 1.1382 1.2868 1.2868 1.3942 1.3942 1.4668 1.4668 1.4909 1.4909 1.4946 1.4946 1.5388 1.5388 1.6621 1.6621 1.7680 1.7680 1.8825 1.8825 1.9827 1.9827 2.5739 2.5739 2.6619 2.6619 2.7317 2.7317 2.7781 2.7781 2.8904 2.8904 2.9371 2.9371 3.8630 3.8630 3.9373 3.9373 4.0866 4.0866 4.0866 4.0866 4.1648 4.1648 4.2595 4.2595 6.9856 6.9856 7.0239 7.0239 7.0716 7.0716 7.1506 7.1506 8.1267 8.1267 8.2757 8.2757 8.3878 8.3878 8.4359 8.4359 8.6418 8.6418 8.6864 8.6864 10.5382 10.5382 10.8391 10.8391 11.2240 11.2240 11.7924 11.7924 11.9963 11.9964 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 0.9993 0.9993 0.9883 0.9883 0.7169 0.7169 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5063 0.2706 ( 22891 PWs) bands (ev): -73.7151 -73.7151 -73.7148 -73.7148 -44.7128 -44.7128 -44.7102 -44.7102 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2779 -42.2779 -42.2779 -42.2779 -20.6521 -20.6521 -20.6426 -20.6426 -20.2284 -20.2284 -20.1843 -20.1843 -16.8077 -16.8077 -16.7920 -16.7920 -16.6473 -16.6473 -16.6289 -16.6289 -16.6022 -16.6022 -16.5907 -16.5907 -11.8957 -11.8957 -11.8695 -11.8695 -11.4690 -11.4690 -11.4147 -11.4147 -11.3994 -11.3994 -11.3577 -11.3577 -11.3155 -11.3155 -11.3036 -11.3036 -5.4368 -5.4368 -5.3794 -5.3794 -5.0191 -5.0191 -4.9366 -4.9366 -4.6242 -4.6242 -4.5546 -4.5546 -4.5024 -4.5024 -4.4726 -4.4726 -4.1954 -4.1954 -4.0443 -4.0443 -4.0371 -4.0371 -3.9406 -3.9406 1.0714 1.0714 1.1139 1.1139 1.2775 1.2775 1.3458 1.3458 1.4345 1.4345 1.4603 1.4603 1.5057 1.5057 1.5499 1.5499 1.6817 1.6817 1.7513 1.7513 1.8596 1.8596 1.9339 1.9339 2.5966 2.5966 2.7229 2.7229 2.8043 2.8043 2.8369 2.8369 2.9112 2.9112 3.0219 3.0219 3.8326 3.8326 3.9318 3.9318 3.9417 3.9417 4.1585 4.1585 4.1695 4.1695 4.2740 4.2740 7.0001 7.0001 7.0175 7.0175 7.1024 7.1024 7.1615 7.1615 8.1257 8.1257 8.2082 8.2082 8.4393 8.4393 8.5110 8.5110 8.6015 8.6015 8.7034 8.7034 10.7730 10.7730 11.0380 11.0380 11.3100 11.3100 11.3781 11.3781 11.7865 11.7865 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 0.9979 0.9979 0.9927 0.9927 0.2082 0.2082 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22878 PWs) bands (ev): -73.7149 -73.7149 -73.7146 -73.7146 -44.7124 -44.7124 -44.7106 -44.7106 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2779 -42.2779 -42.2779 -42.2779 -20.6527 -20.6527 -20.6434 -20.6434 -20.2252 -20.2252 -20.1872 -20.1872 -16.8054 -16.8054 -16.7943 -16.7943 -16.6433 -16.6433 -16.6277 -16.6277 -16.6048 -16.6048 -16.5937 -16.5937 -11.9020 -11.9020 -11.8596 -11.8596 -11.4416 -11.4416 -11.4213 -11.4213 -11.3833 -11.3833 -11.3568 -11.3568 -11.3290 -11.3290 -11.3100 -11.3100 -5.4186 -5.4186 -5.3927 -5.3927 -5.0869 -5.0869 -4.9108 -4.9108 -4.5936 -4.5936 -4.5874 -4.5874 -4.5101 -4.5101 -4.4478 -4.4478 -4.2378 -4.2378 -4.1086 -4.1086 -4.0337 -4.0337 -3.9484 -3.9484 1.1749 1.1749 1.2090 1.2090 1.3761 1.3761 1.3939 1.3939 1.4360 1.4360 1.4566 1.4566 1.5842 1.5842 1.5888 1.5888 1.6726 1.6726 1.6828 1.6828 1.9397 1.9397 2.0127 2.0127 2.6237 2.6237 2.6303 2.6303 2.7674 2.7674 2.8208 2.8208 2.8387 2.8387 2.9408 2.9408 3.9063 3.9063 3.9347 3.9347 3.9688 3.9688 4.0928 4.0928 4.1077 4.1077 4.1205 4.1205 7.0475 7.0475 7.0544 7.0544 7.1054 7.1054 7.1513 7.1513 8.2575 8.2575 8.3840 8.3840 8.4131 8.4131 8.4458 8.4458 8.4605 8.4605 8.5379 8.5379 9.4829 9.4829 11.3738 11.3738 11.5424 11.5424 11.6571 11.6571 11.7074 11.7074 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 0.9367 0.9367 0.8992 0.8992 0.1746 0.1746 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2510 ( 22903 PWs) bands (ev): -73.7157 -73.7157 -73.7150 -73.7150 -44.7124 -44.7124 -44.7106 -44.7106 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2780 -42.2780 -42.2779 -42.2779 -20.6511 -20.6511 -20.6448 -20.6448 -20.2253 -20.2253 -20.1872 -20.1872 -16.8054 -16.8054 -16.7943 -16.7943 -16.6433 -16.6433 -16.6276 -16.6276 -16.6048 -16.6048 -16.5937 -16.5937 -11.9195 -11.9195 -11.8614 -11.8614 -11.4292 -11.4292 -11.4161 -11.4161 -11.3753 -11.3753 -11.3608 -11.3608 -11.3291 -11.3291 -11.3118 -11.3118 -5.4282 -5.4282 -5.3905 -5.3905 -5.0818 -5.0818 -4.9057 -4.9057 -4.6191 -4.6191 -4.5689 -4.5689 -4.5139 -4.5139 -4.4439 -4.4439 -4.2327 -4.2327 -4.1043 -4.1043 -4.0150 -4.0150 -3.9465 -3.9465 1.1004 1.1004 1.2020 1.2020 1.3032 1.3032 1.3577 1.3577 1.4200 1.4200 1.4504 1.4504 1.5179 1.5179 1.6435 1.6435 1.6500 1.6500 1.6961 1.6961 1.9204 1.9204 1.9885 1.9885 2.6424 2.6424 2.7653 2.7653 2.8051 2.8051 2.8341 2.8341 2.9078 2.9078 2.9475 2.9475 3.9057 3.9057 3.9435 3.9435 3.9751 3.9751 4.0187 4.0187 4.0908 4.0908 4.1371 4.1371 7.0291 7.0291 7.0973 7.0973 7.1335 7.1335 7.1586 7.1586 8.1829 8.1829 8.3263 8.3263 8.4210 8.4210 8.4629 8.4629 8.5207 8.5207 8.5530 8.5530 9.9277 9.9277 10.8676 10.8676 11.4794 11.4795 11.6685 11.6685 11.8606 11.8606 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 0.9829 0.9829 0.2767 0.2767 0.0260 0.0260 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2531-0.0098 ( 22902 PWs) bands (ev): -73.7155 -73.7155 -73.7150 -73.7150 -44.7124 -44.7124 -44.7106 -44.7106 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2780 -42.2780 -42.2779 -42.2779 -20.6518 -20.6518 -20.6432 -20.6432 -20.2236 -20.2236 -20.1888 -20.1888 -16.8055 -16.8055 -16.7943 -16.7943 -16.6433 -16.6433 -16.6277 -16.6277 -16.6048 -16.6048 -16.5937 -16.5937 -11.8903 -11.8903 -11.8583 -11.8583 -11.4512 -11.4512 -11.4216 -11.4216 -11.4009 -11.4009 -11.3584 -11.3584 -11.3389 -11.3389 -11.3129 -11.3129 -5.4167 -5.4167 -5.3843 -5.3843 -5.0537 -5.0537 -4.9284 -4.9284 -4.5847 -4.5847 -4.5582 -4.5582 -4.5166 -4.5166 -4.4435 -4.4435 -4.1988 -4.1988 -4.0961 -4.0961 -4.0140 -4.0140 -3.9371 -3.9371 1.1525 1.1525 1.1945 1.1945 1.3307 1.3307 1.3401 1.3401 1.4113 1.4113 1.4694 1.4694 1.5438 1.5438 1.5963 1.5963 1.6539 1.6539 1.6829 1.6829 1.9546 1.9546 2.0420 2.0420 2.5699 2.5699 2.6673 2.6673 2.7519 2.7519 2.7786 2.7786 2.8372 2.8372 2.9301 2.9301 3.9126 3.9126 3.9444 3.9444 3.9868 3.9868 4.0542 4.0542 4.0784 4.0784 4.1212 4.1212 6.9692 6.9692 7.0305 7.0305 7.1086 7.1086 7.1582 7.1582 8.2003 8.2003 8.3565 8.3565 8.3828 8.3828 8.4364 8.4364 8.4811 8.4811 8.5407 8.5407 9.9531 9.9531 11.4094 11.4094 11.6265 11.6265 11.6827 11.6827 11.7606 11.7606 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 0.9998 0.9998 0.9811 0.9811 0.1426 0.1426 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2531 0.2412 ( 22894 PWs) bands (ev): -73.7154 -73.7154 -73.7148 -73.7148 -44.7124 -44.7124 -44.7106 -44.7106 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2780 -42.2780 -42.2779 -42.2779 -20.6509 -20.6509 -20.6439 -20.6439 -20.2236 -20.2236 -20.1888 -20.1888 -16.8054 -16.8054 -16.7943 -16.7943 -16.6433 -16.6433 -16.6276 -16.6276 -16.6048 -16.6048 -16.5937 -16.5937 -11.9045 -11.9045 -11.8617 -11.8617 -11.4531 -11.4531 -11.4209 -11.4209 -11.3954 -11.3954 -11.3468 -11.3468 -11.3382 -11.3382 -11.3115 -11.3115 -5.4181 -5.4181 -5.3835 -5.3835 -5.0473 -5.0473 -4.9201 -4.9201 -4.5937 -4.5937 -4.5443 -4.5443 -4.5092 -4.5092 -4.4555 -4.4555 -4.1999 -4.1999 -4.0928 -4.0928 -4.0097 -4.0097 -3.9405 -3.9405 1.1178 1.1178 1.1968 1.1968 1.2221 1.2221 1.3356 1.3356 1.3822 1.3822 1.3995 1.3995 1.5693 1.5693 1.6050 1.6050 1.6462 1.6462 1.6837 1.6837 1.9626 1.9626 2.0105 2.0105 2.6108 2.6108 2.7525 2.7525 2.7768 2.7768 2.8318 2.8318 2.8764 2.8764 2.9651 2.9651 3.9116 3.9116 3.9523 3.9523 3.9785 3.9785 4.0044 4.0044 4.0504 4.0504 4.1298 4.1298 7.0397 7.0397 7.0665 7.0665 7.0821 7.0821 7.1229 7.1229 8.1529 8.1529 8.3449 8.3449 8.4034 8.4034 8.4506 8.4506 8.5215 8.5215 8.5576 8.5576 10.3696 10.3696 11.0363 11.0363 11.5506 11.5506 11.7485 11.7485 11.7826 11.7826 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 0.9635 0.9635 0.7859 0.7859 0.5388 0.5388 0.0551 0.0551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2531-0.2608 ( 22905 PWs) bands (ev): -73.7159 -73.7159 -73.7148 -73.7148 -44.7124 -44.7124 -44.7106 -44.7106 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2780 -42.2780 -42.2779 -42.2779 -20.6504 -20.6504 -20.6444 -20.6444 -20.2236 -20.2236 -20.1888 -20.1888 -16.8054 -16.8054 -16.7943 -16.7943 -16.6433 -16.6433 -16.6276 -16.6276 -16.6047 -16.6047 -16.5937 -16.5937 -11.9060 -11.9060 -11.8624 -11.8624 -11.4380 -11.4380 -11.4173 -11.4173 -11.4019 -11.4019 -11.3551 -11.3551 -11.3375 -11.3375 -11.3137 -11.3137 -5.4244 -5.4244 -5.3778 -5.3778 -5.0485 -5.0485 -4.9169 -4.9169 -4.6055 -4.6055 -4.5515 -4.5515 -4.5131 -4.5131 -4.4414 -4.4414 -4.2013 -4.2013 -4.0896 -4.0896 -4.0079 -4.0079 -3.9341 -3.9341 1.1050 1.1050 1.2118 1.2118 1.2430 1.2430 1.3118 1.3118 1.3657 1.3657 1.4265 1.4265 1.5438 1.5438 1.6307 1.6307 1.6550 1.6550 1.6724 1.6724 1.9240 1.9240 2.0197 2.0197 2.6552 2.6552 2.7214 2.7214 2.7756 2.7756 2.8320 2.8320 2.9144 2.9144 2.9234 2.9234 3.8716 3.8716 3.9349 3.9349 4.0050 4.0050 4.0333 4.0333 4.0762 4.0762 4.1169 4.1169 6.9880 6.9880 7.0401 7.0401 7.1137 7.1137 7.1635 7.1635 8.1669 8.1669 8.3120 8.3120 8.4303 8.4303 8.4626 8.4626 8.5068 8.5068 8.5393 8.5393 10.2630 10.2630 11.1528 11.1528 11.3823 11.3823 11.5656 11.5656 11.8958 11.8959 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 0.9992 0.9992 0.9624 0.9624 0.1024 0.1024 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5063 0.0196 ( 22902 PWs) bands (ev): -73.7154 -73.7154 -73.7151 -73.7151 -44.7124 -44.7124 -44.7106 -44.7106 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2779 -42.2779 -42.2779 -42.2779 -20.6509 -20.6509 -20.6429 -20.6429 -20.2217 -20.2217 -20.1905 -20.1905 -16.8055 -16.8055 -16.7943 -16.7943 -16.6434 -16.6434 -16.6277 -16.6277 -16.6048 -16.6048 -16.5937 -16.5937 -11.8739 -11.8739 -11.8620 -11.8620 -11.4454 -11.4454 -11.4384 -11.4384 -11.4117 -11.4117 -11.3697 -11.3697 -11.3444 -11.3444 -11.3155 -11.3155 -5.4144 -5.4144 -5.3783 -5.3783 -5.0072 -5.0072 -4.9588 -4.9588 -4.5751 -4.5751 -4.5404 -4.5404 -4.5148 -4.5148 -4.4408 -4.4408 -4.1586 -4.1586 -4.0770 -4.0770 -3.9962 -3.9962 -3.9232 -3.9232 1.1357 1.1357 1.1422 1.1422 1.3200 1.3200 1.3456 1.3456 1.4053 1.4053 1.4380 1.4380 1.5255 1.5255 1.5608 1.5608 1.6174 1.6174 1.6726 1.6726 1.9624 1.9624 2.0593 2.0593 2.5865 2.5865 2.6466 2.6466 2.7016 2.7016 2.7917 2.7917 2.8659 2.8659 2.8932 2.8932 3.8499 3.8499 3.8987 3.8987 4.0532 4.0532 4.0680 4.0680 4.0751 4.0751 4.1224 4.1224 6.9364 6.9364 6.9644 6.9644 7.1255 7.1255 7.1611 7.1611 8.1562 8.1562 8.3159 8.3159 8.3946 8.3946 8.4132 8.4132 8.5075 8.5075 8.5472 8.5472 10.8461 10.8461 11.0342 11.0342 11.5187 11.5188 11.7313 11.7313 11.8724 11.8728 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 0.9999 0.9999 0.0459 0.0459 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5063 0.2706 ( 22891 PWs) bands (ev): -73.7154 -73.7154 -73.7147 -73.7147 -44.7124 -44.7124 -44.7106 -44.7106 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2780 -42.2780 -42.2779 -42.2779 -20.6502 -20.6502 -20.6435 -20.6435 -20.2217 -20.2217 -20.1906 -20.1906 -16.8055 -16.8055 -16.7943 -16.7943 -16.6434 -16.6434 -16.6276 -16.6276 -16.6047 -16.6047 -16.5936 -16.5936 -11.8851 -11.8851 -11.8686 -11.8686 -11.4630 -11.4630 -11.4219 -11.4219 -11.4092 -11.4092 -11.3573 -11.3573 -11.3423 -11.3423 -11.3133 -11.3133 -5.4150 -5.4150 -5.3728 -5.3728 -4.9997 -4.9997 -4.9443 -4.9443 -4.5873 -4.5873 -4.5285 -4.5285 -4.5031 -4.5031 -4.4542 -4.4542 -4.1646 -4.1646 -4.0739 -4.0739 -4.0024 -4.0024 -3.9271 -3.9271 1.1149 1.1149 1.1351 1.1351 1.2624 1.2624 1.2906 1.2906 1.3476 1.3476 1.4189 1.4189 1.5198 1.5198 1.5861 1.5861 1.6244 1.6244 1.6637 1.6637 1.9743 1.9743 2.0211 2.0211 2.6298 2.6298 2.6953 2.6953 2.7748 2.7748 2.8437 2.8437 2.8718 2.8718 2.9520 2.9520 3.8313 3.8313 3.9173 3.9173 3.9448 3.9448 4.0681 4.0681 4.1019 4.1019 4.1324 4.1324 6.9925 6.9925 7.0035 7.0035 7.0987 7.0987 7.1258 7.1258 8.1707 8.1707 8.2637 8.2637 8.4223 8.4223 8.4881 8.4881 8.4969 8.4969 8.5457 8.5457 10.8850 10.8850 11.2759 11.2759 11.3303 11.3303 11.5590 11.5590 11.8243 11.8243 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 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-16.6015 -16.6015 -16.6015 -16.6015 -11.8786 -11.8786 -11.8786 -11.8786 -11.4371 -11.4371 -11.4371 -11.4371 -11.3735 -11.3735 -11.3735 -11.3735 -11.3295 -11.3295 -11.3295 -11.3295 -5.3949 -5.3949 -5.3949 -5.3949 -4.9890 -4.9890 -4.9890 -4.9890 -4.5912 -4.5912 -4.5912 -4.5912 -4.4420 -4.4420 -4.4420 -4.4420 -4.1491 -4.1491 -4.1491 -4.1491 -3.9857 -3.9857 -3.9857 -3.9857 1.1300 1.1300 1.1300 1.1300 1.3663 1.3663 1.3663 1.3663 1.4459 1.4459 1.4459 1.4459 1.5821 1.5821 1.5821 1.5821 1.6349 1.6349 1.6349 1.6349 2.0216 2.0216 2.0216 2.0216 2.6614 2.6614 2.6614 2.6614 2.7696 2.7696 2.7696 2.7696 2.9095 2.9095 2.9095 2.9095 3.8364 3.8364 3.8364 3.8364 3.9395 3.9395 3.9395 3.9395 4.1116 4.1116 4.1116 4.1116 7.0566 7.0566 7.0566 7.0566 7.1240 7.1240 7.1240 7.1240 8.2302 8.2302 8.2302 8.2302 8.4252 8.4252 8.4252 8.4252 8.4854 8.4854 8.4854 8.4854 10.5828 10.5828 10.5828 10.5828 11.6083 11.6083 11.6083 11.6083 12.0864 12.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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2.7741 2.7741 2.7769 2.7769 2.9560 2.9560 2.9580 2.9580 3.8180 3.8180 3.8190 3.8190 3.9322 3.9322 3.9339 3.9339 4.0996 4.0996 4.1012 4.1012 7.0515 7.0515 7.0524 7.0524 7.1566 7.1566 7.1572 7.1572 8.1854 8.1854 8.1864 8.1864 8.4502 8.4502 8.4525 8.4525 8.5157 8.5157 8.5166 8.5166 10.8433 10.8433 10.8435 10.8435 11.5644 11.5644 11.5664 11.5664 11.8501 11.8540 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 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-11.3804 -11.3387 -11.3387 -11.3382 -11.3382 -5.3911 -5.3911 -5.3872 -5.3872 -4.9837 -4.9837 -4.9822 -4.9822 -4.5725 -4.5725 -4.5640 -4.5640 -4.4471 -4.4471 -4.4460 -4.4460 -4.1314 -4.1314 -4.1224 -4.1224 -3.9702 -3.9702 -3.9603 -3.9603 1.1388 1.1388 1.1398 1.1398 1.3292 1.3292 1.3377 1.3377 1.4327 1.4327 1.4376 1.4376 1.5304 1.5304 1.5318 1.5318 1.6469 1.6469 1.6557 1.6557 2.0399 2.0399 2.0410 2.0410 2.5701 2.5701 2.5704 2.5704 2.8258 2.8258 2.8268 2.8268 2.8738 2.8738 2.8755 2.8755 3.8526 3.8526 3.8562 3.8562 3.9420 3.9420 3.9486 3.9486 4.0683 4.0683 4.0739 4.0739 6.9506 6.9506 6.9547 6.9547 7.1672 7.1672 7.1701 7.1701 8.2462 8.2462 8.2546 8.2546 8.3911 8.3911 8.3936 8.3936 8.4673 8.4673 8.4686 8.4686 10.8563 10.8563 10.8582 10.8582 11.6381 11.6381 11.6390 11.6390 11.8918 11.8932 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 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4.0004 7.0052 7.0052 7.0071 7.0071 7.1296 7.1296 7.1354 7.1354 8.1982 8.1982 8.2105 8.2105 8.4160 8.4160 8.4218 8.4218 8.5018 8.5018 8.5025 8.5025 11.0979 11.0979 11.1016 11.1016 11.4577 11.4577 11.4599 11.4599 11.9462 11.9465 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.0016 0.0016 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5063 0.0196 ( 22940 PWs) bands (ev): -73.7161 -73.7161 -73.7161 -73.7161 -44.7115 -44.7115 -44.7115 -44.7115 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2780 -42.2780 -42.2780 -42.2780 -20.6464 -20.6464 -20.6464 -20.6464 -20.2059 -20.2059 -20.2059 -20.2059 -16.7999 -16.7999 -16.7999 -16.7999 -16.6335 -16.6335 -16.6335 -16.6335 -16.6014 -16.6014 -16.6014 -16.6014 -11.8620 -11.8620 -11.8620 -11.8620 -11.4397 -11.4397 -11.4397 -11.4397 -11.4006 -11.4006 -11.4006 -11.4006 -11.3458 -11.3458 -11.3458 -11.3458 -5.3844 -5.3844 -5.3844 -5.3844 -4.9776 -4.9776 -4.9776 -4.9776 -4.5469 -4.5469 -4.5469 -4.5469 -4.4501 -4.4501 -4.4501 -4.4501 -4.1043 -4.1043 -4.1043 -4.1043 -3.9412 -3.9412 -3.9412 -3.9412 1.1380 1.1380 1.1380 1.1380 1.3349 1.3349 1.3349 1.3349 1.4378 1.4378 1.4378 1.4378 1.4693 1.4693 1.4693 1.4693 1.6206 1.6206 1.6206 1.6206 2.0513 2.0513 2.0513 2.0513 2.5209 2.5209 2.5209 2.5209 2.8268 2.8268 2.8268 2.8268 2.8825 2.8825 2.8825 2.8825 3.8237 3.8237 3.8237 3.8237 3.9734 3.9734 3.9734 3.9734 4.0563 4.0563 4.0563 4.0563 6.8822 6.8822 6.8822 6.8822 7.1906 7.1906 7.1906 7.1906 8.2363 8.2363 8.2363 8.2363 8.3391 8.3391 8.3391 8.3391 8.4703 8.4703 8.4703 8.4703 11.3622 11.3622 11.3622 11.3623 11.5540 11.5540 11.5540 11.5540 11.8428 11.8428 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 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5063 0.2706 ( 22920 PWs) bands (ev): -73.7156 -73.7156 -73.7156 -73.7156 -44.7115 -44.7115 -44.7115 -44.7115 -43.5286 -43.5286 -43.5286 -43.5286 -42.3694 -42.3694 -42.3694 -42.3694 -42.2780 -42.2780 -42.2780 -42.2780 -20.6463 -20.6463 -20.6463 -20.6463 -20.2060 -20.2060 -20.2060 -20.2060 -16.7999 -16.7999 -16.7999 -16.7999 -16.6334 -16.6334 -16.6334 -16.6334 -16.6013 -16.6013 -16.6013 -16.6013 -11.8712 -11.8712 -11.8712 -11.8712 -11.4391 -11.4391 -11.4377 -11.4377 -11.4027 -11.4027 -11.4015 -11.4015 -11.3364 -11.3364 -11.3361 -11.3361 -5.3822 -5.3822 -5.3792 -5.3792 -4.9688 -4.9688 -4.9634 -4.9634 -4.5421 -4.5421 -4.5408 -4.5408 -4.4568 -4.4568 -4.4494 -4.4494 -4.1181 -4.1181 -4.1096 -4.1096 -3.9472 -3.9472 -3.9431 -3.9431 1.1599 1.1599 1.1619 1.1619 1.2536 1.2536 1.2600 1.2600 1.3286 1.3286 1.3300 1.3300 1.5335 1.5335 1.5393 1.5393 1.6101 1.6101 1.6136 1.6136 2.0635 2.0635 2.0644 2.0644 2.5763 2.5763 2.5789 2.5789 2.8369 2.8369 2.8413 2.8413 2.9275 2.9275 2.9280 2.9280 3.8511 3.8511 3.8527 3.8527 3.9431 3.9431 3.9464 3.9464 4.0294 4.0294 4.0314 4.0314 6.9322 6.9322 6.9359 6.9359 7.1541 7.1541 7.1575 7.1575 8.2367 8.2367 8.2423 8.2423 8.3637 8.3637 8.3680 8.3680 8.4713 8.4713 8.4742 8.4742 11.1871 11.1872 11.1892 11.1892 11.5754 11.5754 11.5763 11.5763 12.0250 12.0265 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 0.0058 0.0058 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0842 ev ! total energy = -1101.16582221 Ry Harris-Foulkes estimate = -1101.16582221 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -732.26199339 Ry hartree contribution = 418.19488228 Ry xc contribution = -212.14182547 Ry ewald contribution = -574.95553449 Ry smearing contrib. (-TS) = -0.00135113 Ry convergence has been achieved in 15 iterations Writing output data file Rb2NaMnO4.save init_run : 12.94s CPU 13.12s WALL ( 1 calls) electrons : 608.27s CPU 611.38s WALL ( 1 calls) Called by init_run: wfcinit : 12.39s CPU 12.50s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 531.64s CPU 534.26s WALL ( 15 calls) sum_band : 74.39s CPU 74.81s WALL ( 15 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.24s CPU 0.24s WALL ( 16 calls) newd : 1.66s CPU 1.70s WALL ( 16 calls) mix_rho : 0.19s CPU 0.19s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.77s WALL ( 651 calls) cegterg : 522.87s CPU 525.34s WALL ( 315 calls) Called by sum_band: sum_band:bec : 2.18s CPU 2.12s WALL ( 315 calls) addusdens : 0.90s CPU 0.91s WALL ( 15 calls) Called by *egterg: h_psi : 351.60s CPU 353.83s WALL ( 1470 calls) s_psi : 13.43s CPU 13.38s WALL ( 1470 calls) g_psi : 0.34s CPU 0.31s WALL ( 1134 calls) cdiaghg : 120.53s CPU 120.76s WALL ( 1449 calls) cegterg:over : 18.78s CPU 18.87s WALL ( 1134 calls) cegterg:upda : 12.46s CPU 12.43s WALL ( 1134 calls) cegterg:last : 5.00s CPU 5.00s WALL ( 315 calls) cdiaghg:chol : 4.31s CPU 4.30s WALL ( 1449 calls) cdiaghg:inve : 3.71s CPU 3.58s WALL ( 1449 calls) cdiaghg:para : 10.16s CPU 10.29s WALL ( 2898 calls) Called by h_psi: h_psi:vloc : 320.70s CPU 322.95s WALL ( 1470 calls) h_psi:vnl : 30.17s CPU 30.24s WALL ( 1470 calls) add_vuspsi : 13.57s CPU 13.57s WALL ( 1470 calls) General routines calbec : 22.84s CPU 23.00s WALL ( 1785 calls) fft : 0.69s CPU 0.71s WALL ( 480 calls) ffts : 0.20s CPU 0.18s WALL ( 124 calls) fftw : 375.64s CPU 378.13s WALL ( 605096 calls) interpolate : 0.38s CPU 0.37s WALL ( 124 calls) Parallel routines fft_scatter : 289.29s CPU 290.95s WALL ( 605700 calls) PWSCF : 10m47.99s CPU 10m57.14s WALL This run was terminated on: 7:43:13 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=