Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:26: 5 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 68 19 3619 3544 535 Max 70 69 20 3626 3569 540 Sum 2503 2483 699 130375 128127 19343 bravais-lattice index = 14 lattice parameter (alat) = 10.3557 a.u. unit-cell volume = 1325.2206 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 10.355673 celldm(2)= 1.000000 celldm(3)= 1.313872 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.418451 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.418451 0.908239 0.000000 ) a(3) = ( 0.000000 0.000000 1.313872 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.460728 -0.000000 ) b(2) = ( 0.000000 1.101032 -0.000000 ) b(3) = ( 0.000000 0.000000 0.761109 ) 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cr 14.00 51.99610 Cr( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6569359 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6569359 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 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 0.2537031), wk = 0.0416667 k( 3) = ( 0.0000000 0.2752579 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2752579 0.2537031), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5505158 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5505158 0.2537031), wk = 0.0416667 k( 7) = ( 0.2500000 0.1151820 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.1151820 0.2537031), wk = 0.0833333 k( 9) = ( 0.2500000 0.3904399 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.3904399 0.2537031), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4353337 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4353337 0.2537031), wk = 0.0833333 k( 13) = ( 0.2500000 -0.1600758 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1600758 0.2537031), wk = 0.0833333 k( 15) = ( -0.5000000 -0.2303641 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.2303641 0.2537031), wk = 0.0416667 k( 17) = ( -0.5000000 0.0448938 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.0448938 0.2537031), wk = 0.0833333 k( 19) = ( -0.5000000 -0.7808799 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.7808799 0.2537031), 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 = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 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 = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 130375 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 128127 G-vectors FFT dimensions: ( 60, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.85 Mb ( 904, 134) NL pseudopotentials 1.63 Mb ( 452, 236) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3621) G-vector shells 0.01 Mb ( 1832) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.39 Mb ( 904, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 0.97 Mb ( 236, 2, 134) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 111.97199, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 78.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 21.2 secs total energy = -984.02497157 Ry Harris-Foulkes estimate = -994.58066563 Ry estimated scf accuracy < 12.77449937 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 45.5 secs total energy = -979.97171904 Ry Harris-Foulkes estimate = -1011.97982029 Ry estimated scf accuracy < 105.15114149 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 62.2 secs total energy = -991.82338073 Ry Harris-Foulkes estimate = -992.22976382 Ry estimated scf accuracy < 1.29044521 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.0 total cpu time spent up to now is 76.5 secs total energy = -991.96433741 Ry Harris-Foulkes estimate = -992.00610482 Ry estimated scf accuracy < 0.17997602 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 3.8 total cpu time spent up to now is 93.5 secs total energy = -991.97695068 Ry Harris-Foulkes estimate = -991.99980632 Ry estimated scf accuracy < 0.06151898 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-05, avg # of iterations = 2.9 total cpu time spent up to now is 107.1 secs total energy = -991.98507394 Ry Harris-Foulkes estimate = -991.99002647 Ry estimated scf accuracy < 0.01519138 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 3.0 total cpu time spent up to now is 121.9 secs total energy = -991.98795671 Ry Harris-Foulkes estimate = -991.98872728 Ry estimated scf accuracy < 0.00205911 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 3.5 total cpu time spent up to now is 137.4 secs total energy = -991.98819533 Ry Harris-Foulkes estimate = -991.98829579 Ry estimated scf accuracy < 0.00018101 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.3 total cpu time spent up to now is 155.0 secs total energy = -991.98831560 Ry Harris-Foulkes estimate = -991.98834594 Ry estimated scf accuracy < 0.00008226 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 1.9 total cpu time spent up to now is 167.2 secs total energy = -991.98831336 Ry Harris-Foulkes estimate = -991.98832222 Ry estimated scf accuracy < 0.00002359 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 183.8 secs total energy = -991.98832250 Ry Harris-Foulkes estimate = -991.98832271 Ry estimated scf accuracy < 0.00000103 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-10, avg # of iterations = 2.5 total cpu time spent up to now is 196.5 secs total energy = -991.98832262 Ry Harris-Foulkes estimate = -991.98832265 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-11, avg # of iterations = 4.0 total cpu time spent up to now is 217.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15997 PWs) bands (ev): -68.4866 -68.4866 -68.4848 -68.4848 -46.6651 -46.6651 -46.6650 -46.6650 -45.9369 -45.9369 -45.9358 -45.9358 -40.7188 -40.7188 -40.7187 -40.7187 -39.7942 -39.7942 -39.7941 -39.7941 -39.7154 -39.7154 -39.7151 -39.7151 -18.7180 -18.7180 -18.7167 -18.7167 -18.5503 -18.5503 -18.5499 -18.5499 -18.5236 -18.5236 -18.5207 -18.5207 -18.0066 -18.0066 -17.9971 -17.9971 -17.8392 -17.8392 -17.8274 -17.8274 -17.8164 -17.8164 -17.8071 -17.8071 -13.9106 -13.9106 -13.6400 -13.6400 -13.2850 -13.2850 -13.1222 -13.1222 -13.1150 -13.1150 -13.0912 -13.0912 -13.0314 -13.0314 -13.0258 -13.0258 -1.2956 -1.2956 -1.0861 -1.0861 -0.9433 -0.9433 -0.9274 -0.9274 -0.8395 -0.8395 -0.8225 -0.8225 -0.7966 -0.7966 -0.6613 -0.6613 -0.5470 -0.5470 -0.5376 -0.5376 0.2394 0.2394 0.5967 0.5967 0.7270 0.7270 0.8320 0.8320 1.1016 1.1016 1.3125 1.3125 1.3580 1.3580 1.4618 1.4618 2.1980 2.1980 2.2040 2.2040 2.3735 2.3735 2.4306 2.4306 2.6005 2.6005 2.6093 2.6093 6.0479 6.0479 6.2705 6.2705 6.3658 6.3658 6.7090 6.7090 7.9675 7.9675 8.1355 8.1355 8.2889 8.2889 8.3366 8.3366 8.3737 8.3737 8.3785 8.3785 8.5787 8.5787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2537 ( 15997 PWs) bands (ev): -68.4860 -68.4860 -68.4856 -68.4856 -46.6651 -46.6651 -46.6651 -46.6651 -45.9366 -45.9366 -45.9361 -45.9361 -40.7187 -40.7187 -40.7187 -40.7187 -39.7941 -39.7941 -39.7941 -39.7941 -39.7153 -39.7153 -39.7153 -39.7153 -18.7179 -18.7179 -18.7172 -18.7172 -18.5502 -18.5502 -18.5500 -18.5500 -18.5235 -18.5235 -18.5220 -18.5220 -18.0034 -18.0034 -17.9987 -17.9987 -17.8332 -17.8332 -17.8254 -17.8254 -17.8192 -17.8192 -17.8141 -17.8141 -13.8461 -13.8461 -13.7116 -13.7116 -13.2423 -13.2423 -13.1585 -13.1585 -13.1059 -13.1059 -13.0978 -13.0978 -13.0303 -13.0303 -13.0272 -13.0272 -1.2169 -1.2169 -1.0250 -1.0250 -1.0144 -1.0144 -0.9243 -0.9243 -0.8848 -0.8848 -0.8686 -0.8686 -0.8052 -0.8052 -0.7090 -0.7090 -0.5402 -0.5402 -0.5360 -0.5360 0.3342 0.3342 0.5145 0.5145 0.8330 0.8330 0.9022 0.9022 0.9446 0.9446 1.2666 1.2666 1.4569 1.4569 1.4749 1.4749 2.1669 2.1669 2.1754 2.1754 2.3806 2.3806 2.4150 2.4150 2.6173 2.6173 2.6214 2.6214 6.1309 6.1309 6.2411 6.2411 6.4498 6.4498 6.6187 6.6187 7.9062 7.9062 8.0016 8.0016 8.3323 8.3323 8.3447 8.3447 8.3518 8.3518 8.3661 8.3661 9.0509 9.0509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2753-0.0000 ( 16031 PWs) bands (ev): -68.4871 -68.4871 -68.4858 -68.4858 -46.6651 -46.6651 -46.6651 -46.6651 -45.9369 -45.9369 -45.9358 -45.9358 -40.7189 -40.7189 -40.7188 -40.7188 -39.7943 -39.7943 -39.7942 -39.7942 -39.7155 -39.7155 -39.7153 -39.7153 -18.7185 -18.7185 -18.7174 -18.7174 -18.5513 -18.5513 -18.5507 -18.5507 -18.5237 -18.5237 -18.5213 -18.5213 -18.0063 -18.0063 -17.9975 -17.9975 -17.8390 -17.8390 -17.8280 -17.8280 -17.8165 -17.8165 -17.8073 -17.8073 -13.8483 -13.8483 -13.6563 -13.6563 -13.2593 -13.2593 -13.1414 -13.1414 -13.1147 -13.1147 -13.1041 -13.1041 -13.0573 -13.0573 -13.0314 -13.0314 -1.2671 -1.2671 -1.1079 -1.1079 -1.0984 -1.0984 -1.0380 -1.0380 -0.9273 -0.9273 -0.8534 -0.8534 -0.7160 -0.7160 -0.7067 -0.7067 -0.6269 -0.6269 -0.5599 -0.5599 0.5157 0.5157 0.6349 0.6349 0.8541 0.8541 1.0129 1.0129 1.0895 1.0895 1.1417 1.1417 1.4164 1.4164 1.5528 1.5528 2.2009 2.2009 2.2760 2.2760 2.4194 2.4194 2.4277 2.4277 2.4703 2.4703 2.4938 2.4938 6.1330 6.1330 6.3301 6.3301 6.3720 6.3720 6.5739 6.5739 7.8703 7.8703 8.1777 8.1777 8.2585 8.2585 8.2815 8.2815 8.3061 8.3061 8.5455 8.5455 8.9057 8.9057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2753 0.2537 ( 15995 PWs) bands (ev): -68.4860 -68.4860 -68.4852 -68.4852 -46.6651 -46.6651 -46.6651 -46.6651 -45.9366 -45.9366 -45.9361 -45.9361 -40.7187 -40.7187 -40.7187 -40.7187 -39.7941 -39.7941 -39.7941 -39.7941 -39.7154 -39.7154 -39.7152 -39.7152 -18.7184 -18.7184 -18.7179 -18.7179 -18.5512 -18.5512 -18.5509 -18.5509 -18.5236 -18.5236 -18.5224 -18.5224 -18.0033 -18.0033 -17.9989 -17.9989 -17.8331 -17.8331 -17.8259 -17.8259 -17.8193 -17.8193 -17.8141 -17.8141 -13.7957 -13.7957 -13.6975 -13.6975 -13.2421 -13.2421 -13.1790 -13.1790 -13.1111 -13.1111 -13.0987 -13.0987 -13.0506 -13.0506 -13.0363 -13.0363 -1.2709 -1.2709 -1.1693 -1.1693 -1.0351 -1.0351 -1.0250 -1.0250 -0.9212 -0.9212 -0.8793 -0.8793 -0.7307 -0.7307 -0.6797 -0.6797 -0.6623 -0.6623 -0.5799 -0.5799 0.5865 0.5865 0.6482 0.6482 0.8881 0.8881 0.9878 0.9878 1.0651 1.0651 1.3070 1.3070 1.3453 1.3453 1.4985 1.4985 2.1945 2.1945 2.2292 2.2292 2.3836 2.3836 2.4154 2.4154 2.4863 2.4863 2.5118 2.5118 6.2177 6.2177 6.3307 6.3307 6.3929 6.3929 6.5094 6.5094 7.9212 7.9212 8.0735 8.0735 8.2471 8.2471 8.2752 8.2752 8.3526 8.3526 8.4017 8.4017 9.3723 9.3723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5505 0.0000 ( 16044 PWs) bands (ev): -68.4871 -68.4871 -68.4861 -68.4861 -46.6651 -46.6651 -46.6651 -46.6651 -45.9369 -45.9369 -45.9358 -45.9358 -40.7189 -40.7189 -40.7189 -40.7189 -39.7943 -39.7943 -39.7943 -39.7943 -39.7156 -39.7156 -39.7154 -39.7154 -18.7189 -18.7189 -18.7182 -18.7182 -18.5523 -18.5523 -18.5514 -18.5514 -18.5237 -18.5237 -18.5220 -18.5220 -18.0060 -18.0060 -17.9978 -17.9978 -17.8388 -17.8388 -17.8285 -17.8285 -17.8166 -17.8166 -17.8074 -17.8074 -13.7324 -13.7324 -13.7217 -13.7217 -13.2107 -13.2107 -13.1802 -13.1802 -13.1559 -13.1559 -13.0917 -13.0917 -13.0710 -13.0710 -13.0406 -13.0406 -1.2927 -1.2927 -1.1968 -1.1968 -1.1510 -1.1510 -1.0646 -1.0646 -0.9923 -0.9923 -0.9758 -0.9758 -0.6654 -0.6654 -0.6640 -0.6640 -0.6393 -0.6393 -0.5781 -0.5781 0.5635 0.5635 0.6629 0.6629 1.0560 1.0560 1.1223 1.1223 1.1514 1.1514 1.2585 1.2585 1.3840 1.3840 1.5044 1.5044 2.1987 2.1987 2.2543 2.2543 2.3193 2.3193 2.3665 2.3665 2.4681 2.4681 2.5493 2.5493 6.2186 6.2186 6.2638 6.2638 6.4622 6.4622 6.4891 6.4891 7.7690 7.7690 8.0336 8.0336 8.3135 8.3135 8.3180 8.3180 8.4065 8.4065 8.4733 8.4733 9.7265 9.7265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5505 0.2537 ( 16026 PWs) bands (ev): -68.4866 -68.4866 -68.4860 -68.4860 -46.6651 -46.6651 -46.6651 -46.6651 -45.9366 -45.9366 -45.9361 -45.9361 -40.7189 -40.7189 -40.7188 -40.7188 -39.7942 -39.7942 -39.7941 -39.7941 -39.7155 -39.7155 -39.7154 -39.7154 -18.7189 -18.7189 -18.7186 -18.7186 -18.5522 -18.5522 -18.5518 -18.5518 -18.5237 -18.5237 -18.5229 -18.5229 -18.0032 -18.0032 -17.9991 -17.9991 -17.8331 -17.8331 -17.8263 -17.8263 -17.8194 -17.8194 -17.8141 -17.8141 -13.7139 -13.7139 -13.7083 -13.7083 -13.2311 -13.2311 -13.2240 -13.2240 -13.1177 -13.1177 -13.0937 -13.0937 -13.0645 -13.0645 -13.0491 -13.0491 -1.3688 -1.3688 -1.3090 -1.3090 -1.0795 -1.0795 -0.9930 -0.9930 -0.9267 -0.9267 -0.9144 -0.9144 -0.7448 -0.7448 -0.7182 -0.7182 -0.6486 -0.6486 -0.5739 -0.5739 0.6679 0.6679 0.7085 0.7085 1.0593 1.0593 1.1269 1.1269 1.1795 1.1795 1.2528 1.2528 1.3871 1.3871 1.4725 1.4725 2.1905 2.1905 2.2689 2.2689 2.2915 2.2915 2.3204 2.3204 2.4652 2.4652 2.5062 2.5062 6.2952 6.2952 6.2997 6.2997 6.4238 6.4238 6.4342 6.4342 7.8387 7.8387 7.9818 7.9818 8.2735 8.2735 8.2879 8.2879 8.4028 8.4028 8.4103 8.4103 10.1368 10.1368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1152-0.0000 ( 16031 PWs) bands (ev): -68.4871 -68.4871 -68.4858 -68.4858 -46.6651 -46.6651 -46.6651 -46.6651 -45.9369 -45.9369 -45.9358 -45.9358 -40.7189 -40.7189 -40.7188 -40.7188 -39.7943 -39.7943 -39.7942 -39.7942 -39.7155 -39.7155 -39.7153 -39.7153 -18.7185 -18.7185 -18.7174 -18.7174 -18.5513 -18.5513 -18.5507 -18.5507 -18.5237 -18.5237 -18.5213 -18.5213 -18.0063 -18.0063 -17.9975 -17.9975 -17.8390 -17.8390 -17.8280 -17.8280 -17.8165 -17.8165 -17.8073 -17.8073 -13.8483 -13.8483 -13.6563 -13.6563 -13.2593 -13.2593 -13.1415 -13.1415 -13.1148 -13.1148 -13.1041 -13.1041 -13.0572 -13.0572 -13.0314 -13.0314 -1.2671 -1.2671 -1.1079 -1.1079 -1.0984 -1.0984 -1.0380 -1.0380 -0.9273 -0.9273 -0.8534 -0.8534 -0.7160 -0.7160 -0.7067 -0.7067 -0.6269 -0.6269 -0.5599 -0.5599 0.5158 0.5158 0.6348 0.6348 0.8541 0.8541 1.0129 1.0129 1.0895 1.0895 1.1417 1.1417 1.4164 1.4164 1.5528 1.5528 2.2009 2.2009 2.2760 2.2760 2.4194 2.4194 2.4277 2.4277 2.4703 2.4703 2.4938 2.4938 6.1330 6.1330 6.3301 6.3301 6.3720 6.3720 6.5739 6.5739 7.8703 7.8703 8.1777 8.1777 8.2585 8.2585 8.2815 8.2815 8.3062 8.3062 8.5455 8.5455 8.9057 8.9057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1152 0.2537 ( 15995 PWs) bands (ev): -68.4860 -68.4860 -68.4852 -68.4852 -46.6651 -46.6651 -46.6651 -46.6651 -45.9366 -45.9366 -45.9361 -45.9361 -40.7187 -40.7187 -40.7187 -40.7187 -39.7941 -39.7941 -39.7941 -39.7941 -39.7154 -39.7154 -39.7152 -39.7152 -18.7184 -18.7184 -18.7179 -18.7179 -18.5512 -18.5512 -18.5509 -18.5509 -18.5236 -18.5236 -18.5224 -18.5224 -18.0033 -18.0033 -17.9989 -17.9989 -17.8331 -17.8331 -17.8259 -17.8259 -17.8193 -17.8193 -17.8141 -17.8141 -13.7957 -13.7957 -13.6975 -13.6975 -13.2421 -13.2421 -13.1790 -13.1790 -13.1111 -13.1111 -13.0987 -13.0987 -13.0505 -13.0505 -13.0363 -13.0363 -1.2709 -1.2709 -1.1693 -1.1693 -1.0351 -1.0351 -1.0250 -1.0250 -0.9212 -0.9212 -0.8793 -0.8793 -0.7307 -0.7307 -0.6797 -0.6797 -0.6623 -0.6623 -0.5799 -0.5799 0.5865 0.5865 0.6482 0.6482 0.8881 0.8881 0.9878 0.9878 1.0650 1.0650 1.3070 1.3070 1.3453 1.3453 1.4985 1.4985 2.1946 2.1946 2.2292 2.2292 2.3836 2.3836 2.4154 2.4154 2.4863 2.4863 2.5118 2.5118 6.2177 6.2177 6.3307 6.3307 6.3929 6.3929 6.5094 6.5094 7.9212 7.9212 8.0735 8.0735 8.2471 8.2471 8.2752 8.2752 8.3526 8.3526 8.4017 8.4017 9.3723 9.3723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3904-0.0000 ( 16010 PWs) bands (ev): -68.4861 -68.4861 -68.4857 -68.4857 -46.6651 -46.6651 -46.6651 -46.6651 -45.9369 -45.9369 -45.9358 -45.9358 -40.7188 -40.7188 -40.7187 -40.7187 -39.7942 -39.7942 -39.7941 -39.7941 -39.7154 -39.7154 -39.7153 -39.7153 -18.7190 -18.7190 -18.7181 -18.7181 -18.5524 -18.5524 -18.5513 -18.5513 -18.5235 -18.5235 -18.5222 -18.5222 -18.0060 -18.0060 -17.9978 -17.9978 -17.8387 -17.8387 -17.8284 -17.8284 -17.8166 -17.8166 -17.8075 -17.8075 -13.7589 -13.7589 -13.6944 -13.6944 -13.2086 -13.2086 -13.1832 -13.1832 -13.1420 -13.1420 -13.1120 -13.1120 -13.0650 -13.0650 -13.0397 -13.0397 -1.2657 -1.2657 -1.2608 -1.2608 -1.1607 -1.1607 -1.0477 -1.0477 -0.9725 -0.9725 -0.8711 -0.8711 -0.7153 -0.7153 -0.6943 -0.6943 -0.6763 -0.6763 -0.5556 -0.5556 0.5033 0.5033 0.7014 0.7014 0.9759 0.9759 1.1030 1.1030 1.1759 1.1759 1.3819 1.3819 1.4192 1.4192 1.4811 1.4811 2.2300 2.2300 2.2663 2.2663 2.3211 2.3211 2.3337 2.3337 2.4576 2.4576 2.5187 2.5187 6.2247 6.2247 6.2660 6.2660 6.4425 6.4425 6.4894 6.4894 7.7508 7.7508 8.0273 8.0273 8.2965 8.2965 8.3541 8.3541 8.3959 8.3959 8.4858 8.4858 9.5851 9.5851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3904 0.2537 ( 16016 PWs) bands (ev): -68.4861 -68.4861 -68.4860 -68.4860 -46.6651 -46.6651 -46.6651 -46.6651 -45.9366 -45.9366 -45.9361 -45.9361 -40.7188 -40.7188 -40.7188 -40.7188 -39.7941 -39.7941 -39.7941 -39.7941 -39.7154 -39.7154 -39.7154 -39.7154 -18.7191 -18.7191 -18.7184 -18.7184 -18.5525 -18.5525 -18.5514 -18.5514 -18.5237 -18.5237 -18.5230 -18.5230 -18.0032 -18.0032 -17.9991 -17.9991 -17.8331 -17.8331 -17.8262 -17.8262 -17.8194 -17.8194 -17.8141 -17.8141 -13.7290 -13.7290 -13.6950 -13.6950 -13.2291 -13.2291 -13.2155 -13.2155 -13.1204 -13.1204 -13.1011 -13.1011 -13.0649 -13.0649 -13.0474 -13.0474 -1.3263 -1.3263 -1.2648 -1.2648 -1.1486 -1.1486 -1.0608 -1.0608 -0.9930 -0.9930 -0.8249 -0.8249 -0.7373 -0.7373 -0.7264 -0.7264 -0.6015 -0.6015 -0.5972 -0.5972 0.6369 0.6369 0.7320 0.7320 1.0626 1.0626 1.1223 1.1223 1.1684 1.1684 1.3184 1.3184 1.3931 1.3931 1.4186 1.4186 2.2585 2.2585 2.2681 2.2681 2.3027 2.3027 2.3232 2.3232 2.4388 2.4388 2.4655 2.4655 6.2834 6.2834 6.3237 6.3237 6.3925 6.3925 6.4314 6.4314 7.8461 7.8461 7.9816 7.9816 8.2762 8.2762 8.2855 8.2855 8.4082 8.4082 8.4115 8.4115 9.9525 9.9525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4353 0.0000 ( 16012 PWs) bands (ev): -68.4866 -68.4866 -68.4853 -68.4853 -46.6651 -46.6651 -46.6651 -46.6651 -45.9369 -45.9369 -45.9358 -45.9358 -40.7189 -40.7189 -40.7187 -40.7187 -39.7943 -39.7943 -39.7941 -39.7941 -39.7154 -39.7154 -39.7152 -39.7152 -18.7199 -18.7199 -18.7180 -18.7180 -18.5533 -18.5533 -18.5516 -18.5516 -18.5253 -18.5253 -18.5211 -18.5211 -18.0060 -18.0060 -17.9979 -17.9979 -17.8390 -17.8390 -17.8286 -17.8286 -17.8167 -17.8167 -17.8075 -17.8075 -13.7633 -13.7633 -13.6710 -13.6710 -13.2394 -13.2394 -13.1818 -13.1818 -13.1425 -13.1425 -13.1218 -13.1218 -13.0406 -13.0406 -13.0285 -13.0285 -1.3287 -1.3287 -1.1748 -1.1748 -1.1220 -1.1220 -1.0952 -1.0952 -1.0277 -1.0277 -0.9075 -0.9075 -0.8051 -0.8051 -0.6677 -0.6677 -0.6399 -0.6399 -0.4891 -0.4891 0.4192 0.4192 0.6485 0.6485 0.7524 0.7524 0.9406 0.9406 1.1764 1.1764 1.3555 1.3555 1.5653 1.5653 1.5735 1.5735 2.3010 2.3010 2.3345 2.3345 2.4018 2.4018 2.4208 2.4208 2.4347 2.4347 2.6323 2.6323 6.1420 6.1420 6.1857 6.1857 6.3983 6.3983 6.6289 6.6289 7.8928 7.8928 8.1642 8.1642 8.2899 8.2899 8.3288 8.3288 8.3527 8.3527 8.4781 8.4781 9.8700 9.8700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4353 0.2537 ( 16006 PWs) bands (ev): 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7.9685 8.1015 8.1015 8.2603 8.2603 8.2707 8.2707 8.3788 8.3788 8.4192 8.4192 10.2455 10.2455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1601-0.0000 ( 15987 PWs) bands (ev): -68.4866 -68.4866 -68.4841 -68.4841 -46.6651 -46.6651 -46.6650 -46.6650 -45.9369 -45.9369 -45.9358 -45.9358 -40.7189 -40.7189 -40.7185 -40.7185 -39.7943 -39.7943 -39.7939 -39.7939 -39.7154 -39.7154 -39.7150 -39.7150 -18.7193 -18.7193 -18.7173 -18.7173 -18.5522 -18.5522 -18.5509 -18.5509 -18.5252 -18.5252 -18.5206 -18.5206 -18.0063 -18.0063 -17.9975 -17.9975 -17.8391 -17.8391 -17.8281 -17.8281 -17.8166 -17.8166 -17.8073 -17.8073 -13.8444 -13.8444 -13.6433 -13.6433 -13.2714 -13.2714 -13.1529 -13.1529 -13.1249 -13.1249 -13.1078 -13.1078 -13.0299 -13.0299 -13.0228 -13.0228 -1.2591 -1.2591 -1.1986 -1.1986 -1.0391 -1.0391 -1.0056 -1.0056 -0.9187 -0.9187 -0.8804 -0.8804 -0.8481 -0.8481 -0.6718 -0.6718 -0.6068 -0.6068 -0.4915 -0.4915 0.3775 0.3775 0.5825 0.5825 0.7251 0.7251 0.8498 0.8498 0.9357 0.9357 1.2850 1.2850 1.5690 1.5690 1.6033 1.6033 2.2853 2.2853 2.3577 2.3577 2.3670 2.3670 2.4989 2.4989 2.5560 2.5560 2.5942 2.5942 6.0887 6.0887 6.2102 6.2102 6.3482 6.3482 6.7212 6.7212 7.8836 7.8836 8.2164 8.2164 8.2638 8.2638 8.3321 8.3321 8.3789 8.3789 8.5319 8.5319 9.0690 9.0690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1601 0.2537 ( 16008 PWs) bands (ev): -68.4862 -68.4862 -68.4856 -68.4856 -46.6651 -46.6651 -46.6651 -46.6651 -45.9366 -45.9366 -45.9361 -45.9361 -40.7188 -40.7188 -40.7187 -40.7187 -39.7943 -39.7943 -39.7941 -39.7941 -39.7154 -39.7154 -39.7152 -39.7152 -18.7190 -18.7190 -18.7180 -18.7180 -18.5519 -18.5519 -18.5512 -18.5512 -18.5246 -18.5246 -18.5223 -18.5223 -18.0033 -18.0033 -17.9990 -17.9990 -17.8334 -17.8334 -17.8262 -17.8262 -17.8192 -17.8192 -17.8141 -17.8141 -13.7916 -13.7916 -13.6896 -13.6896 -13.2433 -13.2433 -13.1728 -13.1728 -13.1319 -13.1319 -13.1137 -13.1137 -13.0283 -13.0283 -13.0247 -13.0247 -1.2575 -1.2575 -1.1644 -1.1644 -1.1105 -1.1105 -1.0131 -1.0131 -1.0049 -1.0049 -0.9463 -0.9463 -0.7272 -0.7272 -0.6491 -0.6491 -0.5865 -0.5865 -0.5309 -0.5309 0.4497 0.4497 0.5606 0.5606 0.7779 0.7779 1.0334 1.0334 1.0940 1.0940 1.1814 1.1814 1.4204 1.4204 1.4729 1.4729 2.2734 2.2734 2.3130 2.3130 2.4097 2.4097 2.4812 2.4812 2.5469 2.5469 2.6066 2.6066 6.1789 6.1789 6.3081 6.3081 6.3323 6.3323 6.5848 6.5848 7.9359 7.9359 8.0956 8.0956 8.3253 8.3253 8.3512 8.3512 8.3731 8.3731 8.3891 8.3891 9.4810 9.4810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2304 0.0000 ( 16044 PWs) bands (ev): -68.4871 -68.4871 -68.4861 -68.4861 -46.6651 -46.6651 -46.6651 -46.6651 -45.9369 -45.9369 -45.9358 -45.9358 -40.7189 -40.7189 -40.7189 -40.7189 -39.7943 -39.7943 -39.7943 -39.7943 -39.7156 -39.7156 -39.7154 -39.7154 -18.7189 -18.7189 -18.7182 -18.7182 -18.5523 -18.5523 -18.5514 -18.5514 -18.5237 -18.5237 -18.5220 -18.5220 -18.0060 -18.0060 -17.9978 -17.9978 -17.8388 -17.8388 -17.8285 -17.8285 -17.8166 -17.8166 -17.8074 -17.8074 -13.7324 -13.7324 -13.7217 -13.7217 -13.2107 -13.2107 -13.1802 -13.1802 -13.1560 -13.1560 -13.0916 -13.0916 -13.0709 -13.0709 -13.0406 -13.0406 -1.2927 -1.2927 -1.1968 -1.1968 -1.1510 -1.1510 -1.0647 -1.0647 -0.9923 -0.9923 -0.9758 -0.9758 -0.6654 -0.6654 -0.6640 -0.6640 -0.6394 -0.6394 -0.5780 -0.5780 0.5636 0.5636 0.6628 0.6628 1.0560 1.0560 1.1224 1.1224 1.1514 1.1514 1.2585 1.2585 1.3840 1.3840 1.5043 1.5043 2.1988 2.1988 2.2543 2.2543 2.3193 2.3193 2.3665 2.3665 2.4681 2.4681 2.5492 2.5492 6.2186 6.2186 6.2638 6.2638 6.4622 6.4622 6.4891 6.4891 7.7690 7.7690 8.0336 8.0336 8.3135 8.3135 8.3180 8.3180 8.4066 8.4066 8.4733 8.4733 9.7265 9.7265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2304 0.2537 ( 16026 PWs) bands (ev): -68.4866 -68.4866 -68.4860 -68.4860 -46.6651 -46.6651 -46.6651 -46.6651 -45.9366 -45.9366 -45.9361 -45.9361 -40.7189 -40.7189 -40.7188 -40.7188 -39.7942 -39.7942 -39.7941 -39.7941 -39.7155 -39.7155 -39.7154 -39.7154 -18.7189 -18.7189 -18.7186 -18.7186 -18.5522 -18.5522 -18.5518 -18.5518 -18.5237 -18.5237 -18.5229 -18.5229 -18.0032 -18.0032 -17.9991 -17.9991 -17.8331 -17.8331 -17.8263 -17.8263 -17.8194 -17.8194 -17.8141 -17.8141 -13.7139 -13.7139 -13.7083 -13.7083 -13.2312 -13.2312 -13.2241 -13.2241 -13.1179 -13.1179 -13.0938 -13.0938 -13.0643 -13.0643 -13.0490 -13.0490 -1.3688 -1.3688 -1.3090 -1.3090 -1.0795 -1.0795 -0.9930 -0.9930 -0.9267 -0.9267 -0.9144 -0.9144 -0.7448 -0.7448 -0.7182 -0.7182 -0.6486 -0.6486 -0.5738 -0.5738 0.6680 0.6680 0.7085 0.7085 1.0593 1.0593 1.1269 1.1269 1.1795 1.1795 1.2527 1.2527 1.3871 1.3871 1.4725 1.4725 2.1906 2.1906 2.2690 2.2690 2.2916 2.2916 2.3204 2.3204 2.4652 2.4652 2.5062 2.5062 6.2952 6.2952 6.2997 6.2997 6.4238 6.4238 6.4342 6.4342 7.8387 7.8387 7.9818 7.9818 8.2735 8.2735 8.2879 8.2879 8.4028 8.4028 8.4103 8.4103 10.1368 10.1368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0449 0.0000 ( 16012 PWs) bands (ev): -68.4866 -68.4866 -68.4853 -68.4853 -46.6651 -46.6651 -46.6651 -46.6651 -45.9369 -45.9369 -45.9358 -45.9358 -40.7189 -40.7189 -40.7187 -40.7187 -39.7943 -39.7943 -39.7941 -39.7941 -39.7154 -39.7154 -39.7152 -39.7152 -18.7199 -18.7199 -18.7180 -18.7180 -18.5533 -18.5533 -18.5516 -18.5516 -18.5253 -18.5253 -18.5211 -18.5211 -18.0060 -18.0060 -17.9979 -17.9979 -17.8390 -17.8390 -17.8286 -17.8286 -17.8167 -17.8167 -17.8075 -17.8075 -13.7633 -13.7633 -13.6709 -13.6709 -13.2394 -13.2394 -13.1819 -13.1819 -13.1425 -13.1425 -13.1218 -13.1218 -13.0405 -13.0405 -13.0285 -13.0285 -1.3287 -1.3287 -1.1748 -1.1748 -1.1220 -1.1220 -1.0952 -1.0952 -1.0278 -1.0278 -0.9075 -0.9075 -0.8051 -0.8051 -0.6677 -0.6677 -0.6399 -0.6399 -0.4891 -0.4891 0.4192 0.4192 0.6484 0.6484 0.7524 0.7524 0.9406 0.9406 1.1764 1.1764 1.3555 1.3555 1.5653 1.5653 1.5735 1.5735 2.3011 2.3011 2.3345 2.3345 2.4019 2.4019 2.4208 2.4208 2.4346 2.4346 2.6323 2.6323 6.1420 6.1420 6.1857 6.1857 6.3983 6.3983 6.6289 6.6289 7.8928 7.8928 8.1642 8.1642 8.2900 8.2900 8.3288 8.3288 8.3527 8.3527 8.4781 8.4781 9.8700 9.8700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0449 0.2537 ( 16006 PWs) bands (ev): -68.4858 -68.4858 -68.4857 -68.4857 -46.6651 -46.6651 -46.6651 -46.6651 -45.9366 -45.9366 -45.9361 -45.9361 -40.7188 -40.7188 -40.7187 -40.7187 -39.7942 -39.7942 -39.7941 -39.7941 -39.7153 -39.7153 -39.7153 -39.7153 -18.7197 -18.7197 -18.7186 -18.7186 -18.5531 -18.5531 -18.5519 -18.5519 -18.5248 -18.5248 -18.5227 -18.5227 -18.0032 -18.0032 -17.9992 -17.9992 -17.8333 -17.8333 -17.8265 -17.8265 -17.8193 -17.8193 -17.8141 -17.8141 -13.7294 -13.7294 -13.6810 -13.6810 -13.2385 -13.2385 -13.1966 -13.1966 -13.1499 -13.1499 -13.1221 -13.1221 -13.0409 -13.0409 -13.0289 -13.0289 -1.3160 -1.3160 -1.2685 -1.2685 -1.2254 -1.2254 -1.1100 -1.1100 -0.9372 -0.9372 -0.8995 -0.8995 -0.7530 -0.7530 -0.6634 -0.6634 -0.6085 -0.6085 -0.5528 -0.5528 0.5524 0.5524 0.6536 0.6536 0.9239 0.9239 1.0666 1.0666 1.1955 1.1955 1.2692 1.2692 1.4123 1.4123 1.4495 1.4495 2.3107 2.3107 2.3445 2.3445 2.3666 2.3666 2.3933 2.3933 2.4806 2.4806 2.5806 2.5806 6.2382 6.2382 6.2780 6.2780 6.3747 6.3747 6.4904 6.4904 7.9685 7.9685 8.1015 8.1015 8.2604 8.2604 8.2707 8.2707 8.3788 8.3788 8.4192 8.4192 10.2456 10.2456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7809 0.0000 ( 16000 PWs) bands (ev): -68.4865 -68.4865 -68.4847 -68.4847 -46.6651 -46.6651 -46.6651 -46.6651 -45.9369 -45.9369 -45.9358 -45.9358 -40.7189 -40.7189 -40.7186 -40.7186 -39.7942 -39.7942 -39.7939 -39.7939 -39.7154 -39.7154 -39.7153 -39.7153 -18.7206 -18.7206 -18.7181 -18.7181 -18.5540 -18.5540 -18.5520 -18.5520 -18.5264 -18.5264 -18.5207 -18.5207 -18.0060 -18.0060 -17.9979 -17.9979 -17.8392 -17.8392 -17.8287 -17.8287 -17.8167 -17.8167 -17.8074 -17.8074 -13.7641 -13.7641 -13.6529 -13.6529 -13.2552 -13.2552 -13.1949 -13.1949 -13.1339 -13.1339 -13.1246 -13.1246 -13.0278 -13.0278 -13.0204 -13.0204 -1.3708 -1.3708 -1.1254 -1.1254 -1.1100 -1.1100 -1.0362 -1.0362 -0.9975 -0.9975 -0.9615 -0.9615 -0.9482 -0.9482 -0.6715 -0.6715 -0.6376 -0.6376 -0.4598 -0.4598 0.3733 0.3733 0.5575 0.5575 0.5943 0.5943 0.8181 0.8181 1.1690 1.1690 1.3551 1.3551 1.6394 1.6394 1.7378 1.7378 2.3730 2.3730 2.4065 2.4065 2.4098 2.4098 2.4310 2.4310 2.4881 2.4881 2.7146 2.7146 6.0743 6.0743 6.1750 6.1750 6.3304 6.3304 6.7086 6.7086 8.0488 8.0488 8.1870 8.1870 8.3247 8.3247 8.3323 8.3323 8.3806 8.3806 8.4551 8.4551 10.4500 10.4500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7809 0.2537 ( 15996 PWs) bands (ev): -68.4856 -68.4856 -68.4853 -68.4853 -46.6651 -46.6651 -46.6651 -46.6651 -45.9366 -45.9366 -45.9361 -45.9361 -40.7187 -40.7187 -40.7187 -40.7187 -39.7941 -39.7941 -39.7941 -39.7941 -39.7152 -39.7152 -39.7152 -39.7152 -18.7202 -18.7202 -18.7189 -18.7189 -18.5536 -18.5536 -18.5526 -18.5526 -18.5256 -18.5256 -18.5227 -18.5227 -18.0033 -18.0033 -17.9992 -17.9992 -17.8336 -17.8336 -17.8267 -17.8267 -17.8193 -17.8193 -17.8140 -17.8140 -13.7281 -13.7281 -13.6705 -13.6705 -13.2391 -13.2391 -13.1879 -13.1879 -13.1630 -13.1630 -13.1352 -13.1352 -13.0260 -13.0260 -13.0224 -13.0224 -1.3513 -1.3513 -1.2824 -1.2824 -1.1229 -1.1229 -1.0770 -1.0770 -1.0691 -1.0691 -1.0162 -1.0162 -0.7175 -0.7175 -0.6361 -0.6361 -0.6039 -0.6039 -0.5315 -0.5315 0.5028 0.5028 0.5725 0.5725 0.8465 0.8465 0.9070 0.9070 1.2075 1.2075 1.3073 1.3073 1.3786 1.3786 1.5829 1.5829 2.3848 2.3848 2.3889 2.3889 2.4049 2.4049 2.4271 2.4271 2.5335 2.5335 2.6643 2.6643 6.2269 6.2269 6.2474 6.2474 6.3287 6.3287 6.5400 6.5400 8.0663 8.0663 8.1095 8.1095 8.2948 8.2948 8.3527 8.3527 8.3772 8.3772 8.3888 8.3888 10.8064 10.8083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.3964 ev ! total energy = -991.98832266 Ry Harris-Foulkes estimate = -991.98832266 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -707.51381989 Ry hartree contribution = 390.61417966 Ry xc contribution = -158.50763078 Ry ewald contribution = -516.58105165 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Na2CrO4.save init_run : 4.79s CPU 4.89s WALL ( 1 calls) electrons : 205.53s CPU 211.96s WALL ( 1 calls) Called by init_run: wfcinit : 4.52s CPU 4.59s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 180.85s CPU 187.04s WALL ( 13 calls) sum_band : 23.90s CPU 24.04s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.09s WALL ( 14 calls) newd : 0.50s CPU 0.51s WALL ( 14 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.62s WALL ( 540 calls) cegterg : 175.29s CPU 180.63s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.41s CPU 0.43s WALL ( 260 calls) addusdens : 0.24s CPU 0.23s WALL ( 13 calls) Called by *egterg: h_psi : 113.64s CPU 114.55s WALL ( 1134 calls) s_psi : 6.27s CPU 6.22s WALL ( 1134 calls) g_psi : 0.26s CPU 0.32s WALL ( 854 calls) cdiaghg : 30.13s CPU 30.51s WALL ( 1114 calls) cegterg:over : 10.19s CPU 10.19s WALL ( 854 calls) cegterg:upda : 9.33s CPU 9.31s WALL ( 854 calls) cegterg:last : 3.36s CPU 3.32s WALL ( 260 calls) cdiaghg:chol : 1.87s CPU 1.91s WALL ( 1114 calls) cdiaghg:inve : 1.44s CPU 1.44s WALL ( 1114 calls) cdiaghg:para : 2.60s CPU 2.60s WALL ( 2228 calls) Called by h_psi: h_psi:vloc : 96.67s CPU 97.59s WALL ( 1134 calls) h_psi:vnl : 15.95s CPU 15.94s WALL ( 1134 calls) add_vuspsi : 7.38s CPU 7.44s WALL ( 1134 calls) General routines calbec : 11.66s CPU 11.61s WALL ( 1394 calls) fft : 0.16s CPU 0.19s WALL ( 418 calls) ffts : 0.04s CPU 0.05s WALL ( 108 calls) fftw : 108.49s CPU 109.51s WALL ( 439700 calls) interpolate : 0.10s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 32.22s CPU 32.25s WALL ( 440226 calls) PWSCF : 3m37.41s CPU 3m46.41s WALL This run was terminated on: 17:29:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=