Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:35:15 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 87 50 14 4681 2060 313 Max 89 51 15 4682 2080 318 Sum 3145 1825 517 168527 74473 11361 bravais-lattice index = 14 lattice parameter (alat) = 11.0568 a.u. unit-cell volume = 1711.6550 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 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)= 11.056787 celldm(2)= 0.997607 celldm(3)= 1.347975 celldm(4)= 0.336602 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 0.997607 0.000000 ) a(3) = ( 0.000000 0.453731 1.269316 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.002398 -0.358319 ) b(3) = ( 0.000000 0.000000 0.787826 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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) H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2268657 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6346581 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2268657 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6346581 ) 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 0.2626086), wk = 0.0416667 k( 3) = ( 0.0000000 0.2505996 -0.0895796), wk = 0.0416667 k( 4) = ( 0.0000000 0.2505996 0.1730289), wk = 0.0416667 k( 5) = ( 0.0000000 0.2505996 -0.3521882), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5011992 0.1791593), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5011992 0.4417679), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2626086), wk = 0.0833333 k( 10) = ( 0.2500000 0.2505996 -0.0895796), wk = 0.0833333 k( 11) = ( 0.2500000 0.2505996 0.1730289), wk = 0.0833333 k( 12) = ( 0.2500000 0.2505996 -0.3521882), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5011992 0.1791593), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5011992 0.4417679), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2626086), wk = 0.0416667 k( 17) = ( -0.5000000 0.2505996 -0.0895796), wk = 0.0416667 k( 18) = ( -0.5000000 0.2505996 0.1730289), wk = 0.0416667 k( 19) = ( -0.5000000 0.2505996 -0.3521882), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5011992 0.1791593), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5011992 0.4417679), 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: 168527 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 74473 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 538, 116) NL pseudopotentials 1.12 Mb ( 269, 272) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 4682) G-vector shells 0.04 Mb ( 4642) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.81 Mb ( 538, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.96 Mb ( 272, 2, 116) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.92455, renormalised to 96.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 23.3 secs total energy = -507.85276987 Ry Harris-Foulkes estimate = -510.17010296 Ry estimated scf accuracy < 3.20738530 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 4.8 total cpu time spent up to now is 38.4 secs total energy = -508.55948581 Ry Harris-Foulkes estimate = -510.29749025 Ry estimated scf accuracy < 3.69950516 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 4.1 total cpu time spent up to now is 50.0 secs total energy = -509.17816746 Ry Harris-Foulkes estimate = -509.23414654 Ry estimated scf accuracy < 0.12891487 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 6.6 total cpu time spent up to now is 68.4 secs total energy = -509.32499630 Ry Harris-Foulkes estimate = -509.34578732 Ry estimated scf accuracy < 0.07618155 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-05, avg # of iterations = 1.1 total cpu time spent up to now is 76.9 secs total energy = -509.32096293 Ry Harris-Foulkes estimate = -509.32791873 Ry estimated scf accuracy < 0.02684305 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 3.0 total cpu time spent up to now is 88.2 secs total energy = -509.32743486 Ry Harris-Foulkes estimate = -509.32774123 Ry estimated scf accuracy < 0.00234251 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.44E-06, avg # of iterations = 8.3 total cpu time spent up to now is 101.8 secs total energy = -509.32675950 Ry Harris-Foulkes estimate = -509.32750466 Ry estimated scf accuracy < 0.00166947 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 5.6 total cpu time spent up to now is 115.5 secs total energy = -509.32709252 Ry Harris-Foulkes estimate = -509.32716376 Ry estimated scf accuracy < 0.00031248 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 2.3 total cpu time spent up to now is 125.2 secs total energy = -509.32708776 Ry Harris-Foulkes estimate = -509.32712154 Ry estimated scf accuracy < 0.00012077 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.0 total cpu time spent up to now is 135.7 secs total energy = -509.32710724 Ry Harris-Foulkes estimate = -509.32711011 Ry estimated scf accuracy < 0.00000594 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-09, avg # of iterations = 4.0 total cpu time spent up to now is 149.2 secs total energy = -509.32711041 Ry Harris-Foulkes estimate = -509.32711027 Ry estimated scf accuracy < 0.00000057 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 1.6 total cpu time spent up to now is 158.2 secs total energy = -509.32711014 Ry Harris-Foulkes estimate = -509.32711045 Ry estimated scf accuracy < 0.00000097 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 2.9 total cpu time spent up to now is 167.7 secs total energy = -509.32711010 Ry Harris-Foulkes estimate = -509.32711018 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 3.2 total cpu time spent up to now is 178.5 secs total energy = -509.32711015 Ry Harris-Foulkes estimate = -509.32711015 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-11, avg # of iterations = 3.4 total cpu time spent up to now is 188.9 secs total energy = -509.32711016 Ry Harris-Foulkes estimate = -509.32711016 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-11, avg # of iterations = 1.0 total cpu time spent up to now is 198.4 secs total energy = -509.32711015 Ry Harris-Foulkes estimate = -509.32711016 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-11, avg # of iterations = 1.0 total cpu time spent up to now is 207.1 secs total energy = -509.32711014 Ry Harris-Foulkes estimate = -509.32711015 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 218.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9275 PWs) bands (ev): -25.9726 -25.9726 -25.9494 -25.9494 -25.9472 -25.9472 -25.9430 -25.9430 -17.1233 -17.1233 -17.0648 -17.0648 -16.9457 -16.9457 -16.9417 -16.9417 -14.7758 -14.7758 -14.5408 -14.5408 -14.2059 -14.2059 -14.0056 -14.0056 -9.7359 -9.7359 -9.6795 -9.6795 -9.6637 -9.6637 -9.6027 -9.6027 -9.4878 -9.4878 -9.4502 -9.4502 -9.4138 -9.4138 -9.4066 -9.4066 -9.3921 -9.3921 -9.3583 -9.3583 -9.3304 -9.3304 -9.2849 -9.2849 -5.4254 -5.4254 -5.0833 -5.0833 -5.0072 -5.0072 -4.9747 -4.9747 -3.5819 -3.5819 -2.8656 -2.8656 -1.8829 -1.8829 -1.8245 -1.8245 -1.7426 -1.7426 -1.3108 -1.3108 -0.2776 -0.2776 -0.2334 -0.2334 0.3943 0.3943 0.4768 0.4768 0.5574 0.5574 0.5725 0.5725 1.2760 1.2760 1.4058 1.4058 1.5654 1.5654 1.5716 1.5716 1.5719 1.5719 1.8143 1.8143 1.8169 1.8169 1.8998 1.8998 6.1321 6.1321 8.4169 8.4169 9.2869 9.2869 9.4009 9.4009 9.5441 9.5441 9.7233 9.7233 9.8657 9.8657 10.1780 10.1780 10.2528 10.2530 10.3353 10.4282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2626 ( 9262 PWs) bands (ev): -25.9670 -25.9670 -25.9550 -25.9550 -25.9470 -25.9470 -25.9432 -25.9432 -17.0840 -17.0840 -17.0356 -17.0356 -16.9963 -16.9963 -16.9736 -16.9736 -14.7077 -14.7077 -14.5906 -14.5906 -14.1524 -14.1524 -14.0524 -14.0524 -9.7220 -9.7220 -9.6975 -9.6975 -9.6496 -9.6496 -9.6191 -9.6191 -9.4787 -9.4787 -9.4682 -9.4682 -9.4295 -9.4295 -9.3909 -9.3909 -9.3737 -9.3737 -9.3655 -9.3655 -9.3459 -9.3459 -9.3102 -9.3102 -5.3351 -5.3351 -5.1179 -5.1179 -5.0484 -5.0484 -5.0099 -5.0099 -3.3906 -3.3906 -3.0525 -3.0525 -1.8265 -1.8265 -1.7985 -1.7985 -1.5592 -1.5592 -1.3513 -1.3513 -0.2645 -0.2645 -0.2375 -0.2375 0.3984 0.3984 0.4340 0.4340 0.5870 0.5870 0.5886 0.5886 1.2718 1.2718 1.3223 1.3223 1.4362 1.4362 1.4681 1.4681 1.6571 1.6571 1.7873 1.7873 1.7952 1.7952 1.8155 1.8155 6.6571 6.6571 7.7340 7.7340 9.3831 9.3831 9.5433 9.5433 9.6636 9.6636 9.7185 9.7185 9.9551 9.9551 10.2742 10.2742 10.4057 10.4057 10.4231 10.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2506-0.0896 ( 9309 PWs) bands (ev): -25.9699 -25.9699 -25.9513 -25.9513 -25.9472 -25.9472 -25.9430 -25.9430 -17.1248 -17.1248 -17.0773 -17.0773 -16.9456 -16.9456 -16.9419 -16.9419 -14.7760 -14.7760 -14.5359 -14.5359 -14.2045 -14.2045 -14.0024 -14.0024 -9.7259 -9.7259 -9.6790 -9.6790 -9.6686 -9.6686 -9.5974 -9.5974 -9.4751 -9.4751 -9.4519 -9.4519 -9.4362 -9.4362 -9.3975 -9.3975 -9.3907 -9.3907 -9.3481 -9.3481 -9.3356 -9.3356 -9.2806 -9.2806 -5.4213 -5.4213 -5.0890 -5.0890 -4.9871 -4.9871 -4.9604 -4.9604 -3.6125 -3.6125 -2.8654 -2.8654 -1.8810 -1.8810 -1.7949 -1.7949 -1.7324 -1.7324 -1.2281 -1.2281 -0.2814 -0.2814 -0.2604 -0.2604 0.3320 0.3320 0.4809 0.4809 0.5451 0.5451 0.6166 0.6166 1.0859 1.0859 1.3998 1.3998 1.5192 1.5192 1.5536 1.5536 1.5699 1.5699 1.7959 1.7959 1.8239 1.8239 1.9081 1.9081 6.6561 6.6561 8.3968 8.3968 9.1100 9.1100 9.2773 9.2773 9.4445 9.4445 9.6366 9.6366 9.6902 9.6902 9.8340 9.8340 10.1703 10.1703 10.6542 10.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2506 0.1730 ( 9319 PWs) bands (ev): -25.9661 -25.9661 -25.9516 -25.9516 -25.9477 -25.9477 -25.9461 -25.9461 -17.0839 -17.0839 -17.0394 -17.0394 -16.9914 -16.9914 -16.9822 -16.9822 -14.7202 -14.7202 -14.5914 -14.5914 -14.1543 -14.1543 -14.0516 -14.0516 -9.7001 -9.7001 -9.6782 -9.6782 -9.6567 -9.6567 -9.6167 -9.6167 -9.4661 -9.4661 -9.4384 -9.4384 -9.4050 -9.4050 -9.3935 -9.3935 -9.3878 -9.3878 -9.3666 -9.3666 -9.3455 -9.3455 -9.3109 -9.3109 -5.3234 -5.3234 -5.1156 -5.1156 -5.0901 -5.0901 -5.0135 -5.0135 -3.3991 -3.3991 -3.0963 -3.0963 -1.8834 -1.8834 -1.8062 -1.8062 -1.5939 -1.5939 -1.3425 -1.3425 -0.2810 -0.2810 -0.2489 -0.2489 0.3853 0.3853 0.4277 0.4277 0.5469 0.5469 0.5969 0.5969 1.2057 1.2057 1.4069 1.4069 1.4801 1.4801 1.5173 1.5173 1.6945 1.6945 1.8136 1.8136 1.8280 1.8280 1.8681 1.8681 6.7871 6.7871 8.0635 8.0635 9.2527 9.2527 9.3539 9.3539 9.6149 9.6149 9.6198 9.6198 9.6871 9.6871 9.8438 9.8438 10.1879 10.1879 10.4464 10.4464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2506-0.3522 ( 9301 PWs) bands (ev): -25.9634 -25.9634 -25.9556 -25.9556 -25.9498 -25.9498 -25.9426 -25.9426 -17.0829 -17.0829 -17.0503 -17.0503 -16.9969 -16.9969 -16.9721 -16.9721 -14.7044 -14.7044 -14.5937 -14.5937 -14.1504 -14.1504 -14.0513 -14.0513 -9.7263 -9.7263 -9.6808 -9.6808 -9.6522 -9.6522 -9.6138 -9.6138 -9.4785 -9.4785 -9.4607 -9.4607 -9.4284 -9.4284 -9.3845 -9.3845 -9.3719 -9.3719 -9.3589 -9.3589 -9.3435 -9.3435 -9.3134 -9.3134 -5.3366 -5.3366 -5.0969 -5.0969 -5.0427 -5.0427 -5.0179 -5.0179 -3.4491 -3.4491 -3.0367 -3.0367 -1.8134 -1.8134 -1.7999 -1.7999 -1.5424 -1.5424 -1.3108 -1.3108 -0.2682 -0.2682 -0.2635 -0.2635 0.3396 0.3396 0.4367 0.4367 0.5920 0.5920 0.6053 0.6053 1.1057 1.1057 1.2962 1.2962 1.4611 1.4611 1.4956 1.4956 1.6292 1.6292 1.8034 1.8034 1.8157 1.8157 1.8384 1.8384 7.2659 7.2659 7.6617 7.6617 9.0162 9.0162 9.3429 9.3429 9.6367 9.6367 9.7278 9.7278 9.7587 9.7587 9.8520 9.8520 10.2759 10.2759 10.6405 10.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5012 0.1792 ( 9318 PWs) bands (ev): -25.9665 -25.9665 -25.9539 -25.9539 -25.9472 -25.9472 -25.9430 -25.9430 -17.1249 -17.1249 -17.0912 -17.0912 -16.9452 -16.9452 -16.9424 -16.9424 -14.7761 -14.7761 -14.5311 -14.5311 -14.2031 -14.2031 -13.9992 -13.9992 -9.7278 -9.7278 -9.6804 -9.6804 -9.6633 -9.6633 -9.5933 -9.5933 -9.4833 -9.4833 -9.4388 -9.4388 -9.4195 -9.4195 -9.4130 -9.4130 -9.3931 -9.3931 -9.3394 -9.3394 -9.3377 -9.3377 -9.2766 -9.2766 -5.4190 -5.4190 -5.0930 -5.0930 -4.9668 -4.9668 -4.9461 -4.9461 -3.6426 -3.6426 -2.8686 -2.8686 -1.8749 -1.8749 -1.7536 -1.7536 -1.7252 -1.7252 -1.1626 -1.1626 -0.2833 -0.2833 -0.2745 -0.2745 0.2867 0.2867 0.4757 0.4757 0.5444 0.5444 0.6425 0.6425 0.9064 0.9064 1.3989 1.3989 1.4882 1.4882 1.5014 1.5014 1.5715 1.5715 1.7907 1.7907 1.8154 1.8154 1.9265 1.9265 7.4527 7.4527 8.4019 8.4019 8.5104 8.5104 9.1177 9.1177 9.2216 9.2216 9.4412 9.4412 9.6183 9.6183 10.1301 10.1301 10.1408 10.1408 10.4996 10.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5012 0.4418 ( 9318 PWs) bands (ev): -25.9621 -25.9621 -25.9528 -25.9528 -25.9508 -25.9508 -25.9450 -25.9450 -17.0818 -17.0818 -17.0550 -17.0550 -16.9932 -16.9932 -16.9796 -16.9796 -14.7170 -14.7170 -14.5946 -14.5946 -14.1523 -14.1523 -14.0505 -14.0505 -9.6947 -9.6947 -9.6754 -9.6754 -9.6548 -9.6548 -9.6123 -9.6123 -9.4505 -9.4505 -9.4351 -9.4351 -9.4244 -9.4244 -9.3932 -9.3932 -9.3752 -9.3752 -9.3514 -9.3514 -9.3449 -9.3449 -9.3152 -9.3152 -5.3252 -5.3252 -5.0941 -5.0941 -5.0838 -5.0838 -5.0222 -5.0222 -3.4575 -3.4575 -3.0812 -3.0812 -1.8688 -1.8688 -1.8070 -1.8070 -1.5800 -1.5800 -1.3050 -1.3050 -0.2805 -0.2805 -0.2786 -0.2786 0.3304 0.3304 0.4278 0.4278 0.5539 0.5539 0.6102 0.6102 1.0907 1.0907 1.3714 1.3714 1.4950 1.4950 1.5239 1.5239 1.6738 1.6738 1.8425 1.8425 1.8456 1.8456 1.8662 1.8662 7.5071 7.5071 7.9417 7.9417 8.8078 8.8078 9.4141 9.4141 9.4172 9.4172 9.4343 9.4343 9.6854 9.6854 9.8277 9.8277 9.9697 9.9697 10.2127 10.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 9314 PWs) bands (ev): -25.9689 -25.9689 -25.9525 -25.9525 -25.9463 -25.9463 -25.9434 -25.9434 -17.1205 -17.1205 -17.0794 -17.0794 -16.9507 -16.9507 -16.9480 -16.9480 -14.6973 -14.6973 -14.4715 -14.4715 -14.2939 -14.2939 -14.0951 -14.0951 -9.7145 -9.7145 -9.6630 -9.6630 -9.6553 -9.6553 -9.6034 -9.6034 -9.4701 -9.4701 -9.4270 -9.4270 -9.4139 -9.4139 -9.3939 -9.3939 -9.3795 -9.3795 -9.3549 -9.3549 -9.3198 -9.3198 -9.2869 -9.2869 -5.3533 -5.3533 -5.1226 -5.1226 -5.0140 -5.0140 -4.9903 -4.9903 -3.2701 -3.2701 -2.6083 -2.6083 -1.9805 -1.9805 -1.8703 -1.8703 -1.7713 -1.7713 -1.2697 -1.2697 -0.8156 -0.8156 -0.6008 -0.6008 0.3296 0.3296 0.3822 0.3822 0.4377 0.4377 0.4745 0.4745 1.3255 1.3255 1.4840 1.4840 1.5365 1.5365 1.6066 1.6066 1.6182 1.6182 1.7442 1.7442 1.7989 1.7989 1.8559 1.8559 6.7236 6.7236 8.7968 8.7968 9.3917 9.3917 9.4856 9.4856 9.6470 9.6470 9.6651 9.6651 9.9750 9.9750 10.0639 10.0639 10.1411 10.1411 10.3835 10.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2626 ( 9299 PWs) bands (ev): -25.9638 -25.9638 -25.9530 -25.9530 -25.9496 -25.9496 -25.9446 -25.9446 -17.0826 -17.0826 -17.0486 -17.0486 -16.9984 -16.9984 -16.9825 -16.9825 -14.6323 -14.6323 -14.5198 -14.5198 -14.2398 -14.2398 -14.1405 -14.1405 -9.6997 -9.6997 -9.6739 -9.6739 -9.6474 -9.6474 -9.6187 -9.6187 -9.4575 -9.4575 -9.4399 -9.4399 -9.4121 -9.4121 -9.3904 -9.3904 -9.3728 -9.3728 -9.3606 -9.3606 -9.3432 -9.3432 -9.3141 -9.3141 -5.2723 -5.2723 -5.0970 -5.0970 -5.0779 -5.0779 -5.0263 -5.0263 -3.1156 -3.1156 -2.8065 -2.8065 -1.9266 -1.9266 -1.8609 -1.8609 -1.5568 -1.5568 -1.3215 -1.3215 -0.7566 -0.7566 -0.6399 -0.6399 0.3336 0.3336 0.3553 0.3553 0.4590 0.4590 0.4713 0.4713 1.3339 1.3339 1.4143 1.4143 1.4741 1.4741 1.5160 1.5160 1.6349 1.6349 1.7380 1.7380 1.7561 1.7561 1.7824 1.7824 7.1974 7.1974 8.1901 8.1901 9.4515 9.4515 9.5367 9.5367 9.7466 9.7466 9.8185 9.8185 10.0150 10.0150 10.1842 10.1842 10.2346 10.2346 10.4865 10.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2506-0.0896 ( 9314 PWs) bands (ev): -25.9669 -25.9669 -25.9537 -25.9537 -25.9463 -25.9463 -25.9434 -25.9434 -17.1236 -17.1236 -17.0902 -17.0902 -16.9507 -16.9507 -16.9481 -16.9481 -14.6974 -14.6974 -14.4670 -14.4670 -14.2929 -14.2929 -14.0917 -14.0917 -9.7069 -9.7069 -9.6660 -9.6660 -9.6528 -9.6528 -9.5972 -9.5972 -9.4644 -9.4644 -9.4305 -9.4305 -9.4118 -9.4118 -9.3978 -9.3978 -9.3788 -9.3788 -9.3469 -9.3469 -9.3239 -9.3239 -9.2853 -9.2853 -5.3504 -5.3504 -5.1267 -5.1267 -4.9941 -4.9941 -4.9761 -4.9761 -3.2958 -3.2958 -2.6138 -2.6138 -1.9517 -1.9517 -1.8656 -1.8656 -1.7629 -1.7629 -1.2150 -1.2150 -0.8231 -0.8231 -0.6115 -0.6115 0.3112 0.3112 0.3859 0.3859 0.4230 0.4230 0.4776 0.4776 1.1908 1.1908 1.4631 1.4631 1.5125 1.5125 1.5746 1.5746 1.6130 1.6130 1.7455 1.7455 1.7837 1.7837 1.8621 1.8621 7.2029 7.2029 8.7572 8.7572 9.3179 9.3179 9.4402 9.4402 9.5613 9.5613 9.7353 9.7353 9.8802 9.8802 9.9517 9.9517 10.0569 10.0569 10.1577 10.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2506 0.1730 ( 9318 PWs) bands (ev): -25.9631 -25.9631 -25.9506 -25.9506 -25.9500 -25.9500 -25.9466 -25.9466 -17.0831 -17.0831 -17.0518 -17.0518 -16.9956 -16.9956 -16.9892 -16.9892 -14.6435 -14.6435 -14.5205 -14.5205 -14.2435 -14.2435 -14.1402 -14.1402 -9.6768 -9.6768 -9.6632 -9.6632 -9.6488 -9.6488 -9.6161 -9.6161 -9.4425 -9.4425 -9.4199 -9.4199 -9.3988 -9.3988 -9.3892 -9.3892 -9.3719 -9.3719 -9.3566 -9.3566 -9.3426 -9.3426 -9.3141 -9.3141 -5.2739 -5.2739 -5.1199 -5.1199 -5.0931 -5.0931 -5.0288 -5.0288 -3.1223 -3.1223 -2.8378 -2.8378 -1.9353 -1.9353 -1.9009 -1.9009 -1.5996 -1.5996 -1.3192 -1.3192 -0.7873 -0.7873 -0.6508 -0.6508 0.3278 0.3278 0.3580 0.3580 0.4400 0.4400 0.4694 0.4694 1.2912 1.2912 1.4575 1.4575 1.5031 1.5031 1.5630 1.5630 1.6705 1.6705 1.7821 1.7821 1.7860 1.7860 1.8302 1.8302 7.3194 7.3194 8.5414 8.5414 9.4338 9.4338 9.4621 9.4621 9.6219 9.6219 9.7588 9.7588 9.8458 9.8458 9.9465 9.9465 10.0354 10.0354 10.2055 10.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2506-0.3522 ( 9320 PWs) bands (ev): -25.9611 -25.9611 -25.9535 -25.9535 -25.9514 -25.9514 -25.9443 -25.9443 -17.0838 -17.0838 -17.0608 -17.0608 -16.9988 -16.9988 -16.9813 -16.9813 -14.6294 -14.6294 -14.5225 -14.5225 -14.2379 -14.2379 -14.1402 -14.1402 -9.7038 -9.7038 -9.6598 -9.6598 -9.6480 -9.6480 -9.6118 -9.6118 -9.4574 -9.4574 -9.4373 -9.4373 -9.4057 -9.4057 -9.3894 -9.3894 -9.3721 -9.3721 -9.3540 -9.3540 -9.3368 -9.3368 -9.3145 -9.3145 -5.2709 -5.2709 -5.0829 -5.0829 -5.0755 -5.0755 -5.0325 -5.0325 -3.1620 -3.1620 -2.7961 -2.7961 -1.9217 -1.9217 -1.8544 -1.8544 -1.5392 -1.5392 -1.2946 -1.2946 -0.7681 -0.7681 -0.6620 -0.6620 0.3175 0.3175 0.3519 0.3519 0.4524 0.4524 0.4724 0.4724 1.2118 1.2118 1.3914 1.3914 1.4931 1.4931 1.5070 1.5070 1.6270 1.6270 1.7407 1.7407 1.7839 1.7839 1.8041 1.8041 7.7787 7.7787 8.1134 8.1134 9.2516 9.2516 9.4859 9.4859 9.6435 9.6435 9.7105 9.7105 9.8827 9.8827 9.9950 9.9950 10.1552 10.1552 10.5718 10.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5012 0.1792 ( 9318 PWs) bands (ev): -25.9643 -25.9643 -25.9555 -25.9555 -25.9463 -25.9463 -25.9434 -25.9434 -17.1256 -17.1256 -17.1019 -17.1019 -16.9505 -16.9505 -16.9485 -16.9485 -14.6974 -14.6974 -14.4625 -14.4625 -14.2920 -14.2920 -14.0883 -14.0883 -9.7091 -9.7091 -9.6646 -9.6646 -9.6496 -9.6496 -9.5921 -9.5921 -9.4670 -9.4670 -9.4234 -9.4234 -9.4080 -9.4080 -9.3944 -9.3944 -9.3849 -9.3849 -9.3382 -9.3382 -9.3265 -9.3265 -9.2836 -9.2836 -5.3490 -5.3490 -5.1293 -5.1293 -4.9756 -4.9756 -4.9606 -4.9606 -3.3218 -3.3218 -2.6196 -2.6196 -1.9257 -1.9257 -1.8572 -1.8572 -1.7591 -1.7591 -1.1402 -1.1402 -0.8773 -0.8773 -0.5882 -0.5882 0.2967 0.2967 0.3927 0.3927 0.4022 0.4022 0.4784 0.4784 1.0658 1.0658 1.4504 1.4504 1.4769 1.4769 1.5356 1.5356 1.6154 1.6154 1.7360 1.7360 1.7729 1.7729 1.8764 1.8764 7.9762 7.9762 8.7603 8.7603 8.7797 8.7797 9.2756 9.2756 9.4682 9.4682 9.5493 9.5493 9.8415 9.8415 9.9776 9.9776 10.0918 10.0918 10.4068 10.4068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5012 0.4418 ( 9317 PWs) bands (ev): -25.9602 -25.9602 -25.9521 -25.9521 -25.9513 -25.9513 -25.9459 -25.9459 -17.0835 -17.0835 -17.0646 -17.0646 -16.9967 -16.9967 -16.9872 -16.9872 -14.6406 -14.6406 -14.5232 -14.5232 -14.2416 -14.2416 -14.1399 -14.1399 -9.6777 -9.6777 -9.6542 -9.6542 -9.6478 -9.6478 -9.6097 -9.6097 -9.4336 -9.4336 -9.4168 -9.4168 -9.4061 -9.4061 -9.3869 -9.3869 -9.3705 -9.3705 -9.3461 -9.3461 -9.3368 -9.3368 -9.3144 -9.3144 -5.2725 -5.2725 -5.1130 -5.1130 -5.0811 -5.0811 -5.0372 -5.0372 -3.1676 -3.1676 -2.8294 -2.8294 -1.9254 -1.9254 -1.8978 -1.8978 -1.5853 -1.5853 -1.2905 -1.2905 -0.8062 -0.8062 -0.6680 -0.6680 0.3119 0.3119 0.3528 0.3528 0.4379 0.4379 0.4691 0.4691 1.2026 1.2026 1.4411 1.4411 1.4931 1.4931 1.5635 1.5635 1.6613 1.6613 1.7966 1.7966 1.8057 1.8057 1.8303 1.8303 8.0175 8.0175 8.4062 8.4062 9.0844 9.0844 9.4680 9.4680 9.5893 9.5893 9.6047 9.6047 9.7709 9.7709 9.8894 9.8894 10.0256 10.0256 10.1636 10.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 9304 PWs) bands (ev): -25.9604 -25.9604 -25.9604 -25.9604 -25.9445 -25.9445 -25.9445 -25.9445 -17.1059 -17.1059 -17.1059 -17.1059 -16.9550 -16.9550 -16.9550 -16.9550 -14.5005 -14.5005 -14.5005 -14.5005 -14.2931 -14.2931 -14.2931 -14.2931 -9.6781 -9.6781 -9.6781 -9.6781 -9.6188 -9.6188 -9.6188 -9.6188 -9.4423 -9.4423 -9.4423 -9.4423 -9.3821 -9.3821 -9.3821 -9.3821 -9.3587 -9.3587 -9.3587 -9.3587 -9.2985 -9.2985 -9.2985 -9.2985 -5.2227 -5.2227 -5.2227 -5.2227 -5.0136 -5.0136 -5.0136 -5.0136 -2.5496 -2.5496 -2.5496 -2.5496 -1.8401 -1.8401 -1.8401 -1.8401 -1.8263 -1.8263 -1.8263 -1.8263 -1.0838 -1.0838 -1.0838 -1.0838 0.2812 0.2812 0.2812 0.2812 0.3448 0.3448 0.3448 0.3448 1.4386 1.4386 1.4386 1.4386 1.6213 1.6213 1.6213 1.6213 1.7063 1.7063 1.7063 1.7063 1.7338 1.7338 1.7338 1.7338 8.0106 8.0106 8.0106 8.0106 9.3952 9.3952 9.3952 9.3952 9.7526 9.7526 9.7526 9.7526 10.3267 10.3267 10.3267 10.3267 10.5854 10.5854 10.5854 10.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2626 ( 9324 PWs) bands (ev): -25.9564 -25.9564 -25.9564 -25.9564 -25.9485 -25.9485 -25.9485 -25.9485 -17.0714 -17.0714 -17.0714 -17.0714 -16.9961 -16.9961 -16.9960 -16.9960 -14.4424 -14.4424 -14.4421 -14.4421 -14.3388 -14.3388 -14.3385 -14.3385 -9.6647 -9.6647 -9.6620 -9.6620 -9.6353 -9.6353 -9.6323 -9.6323 -9.4262 -9.4262 -9.4241 -9.4241 -9.3940 -9.3940 -9.3909 -9.3909 -9.3619 -9.3619 -9.3583 -9.3583 -9.3300 -9.3300 -9.3284 -9.3284 -5.1645 -5.1645 -5.1628 -5.1628 -5.0587 -5.0587 -5.0576 -5.0576 -2.4457 -2.4457 -2.4433 -2.4433 -2.1793 -2.1793 -2.1757 -2.1757 -1.4401 -1.4401 -1.4342 -1.4342 -1.1529 -1.1529 -1.1483 -1.1483 0.2787 0.2787 0.2790 0.2790 0.3384 0.3384 0.3385 0.3385 1.4470 1.4470 1.4592 1.4592 1.5458 1.5458 1.5602 1.5602 1.6435 1.6435 1.6547 1.6547 1.6951 1.6951 1.7085 1.7085 8.3620 8.3620 8.3626 8.3626 9.0616 9.0616 9.0627 9.0627 9.9120 9.9120 9.9146 9.9146 10.2514 10.2514 10.2551 10.2551 10.5769 10.5770 10.5804 10.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2506-0.0896 ( 9328 PWs) bands (ev): -25.9600 -25.9600 -25.9600 -25.9600 -25.9445 -25.9445 -25.9445 -25.9445 -17.1127 -17.1127 -17.1127 -17.1127 -16.9551 -16.9551 -16.9550 -16.9550 -14.5003 -14.5003 -14.5001 -14.5001 -14.2892 -14.2892 -14.2892 -14.2892 -9.6763 -9.6763 -9.6758 -9.6758 -9.6142 -9.6142 -9.6124 -9.6124 -9.4432 -9.4432 -9.4399 -9.4399 -9.3777 -9.3777 -9.3776 -9.3776 -9.3603 -9.3603 -9.3571 -9.3571 -9.3017 -9.3017 -9.3007 -9.3007 -5.2234 -5.2234 -5.2225 -5.2225 -4.9969 -4.9969 -4.9968 -4.9968 -2.5547 -2.5547 -2.5546 -2.5546 -1.8839 -1.8839 -1.8825 -1.8825 -1.7944 -1.7944 -1.7905 -1.7905 -1.0468 -1.0468 -1.0468 -1.0468 0.2669 0.2669 0.2674 0.2674 0.3449 0.3449 0.3451 0.3451 1.3619 1.3619 1.3632 1.3632 1.6223 1.6223 1.6245 1.6245 1.6773 1.6773 1.6792 1.6792 1.7338 1.7338 1.7352 1.7352 8.3753 8.3753 8.3753 8.3753 9.3867 9.3867 9.3884 9.3884 9.6219 9.6219 9.6223 9.6223 10.2156 10.2156 10.2160 10.2160 10.3353 10.3353 10.3361 10.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2506 0.1730 ( 9324 PWs) bands (ev): -25.9563 -25.9563 -25.9563 -25.9563 -25.9482 -25.9482 -25.9482 -25.9482 -17.0732 -17.0732 -17.0731 -17.0731 -16.9981 -16.9981 -16.9979 -16.9979 -14.4501 -14.4501 -14.4496 -14.4496 -14.3392 -14.3392 -14.3388 -14.3388 -9.6512 -9.6512 -9.6505 -9.6505 -9.6324 -9.6324 -9.6277 -9.6277 -9.4155 -9.4155 -9.4109 -9.4109 -9.3866 -9.3866 -9.3852 -9.3852 -9.3522 -9.3522 -9.3489 -9.3489 -9.3270 -9.3270 -9.3260 -9.3260 -5.1888 -5.1888 -5.1880 -5.1880 -5.0605 -5.0605 -5.0596 -5.0596 -2.4479 -2.4479 -2.4453 -2.4453 -2.1940 -2.1940 -2.1894 -2.1894 -1.4984 -1.4984 -1.4939 -1.4939 -1.1583 -1.1583 -1.1539 -1.1539 0.2696 0.2696 0.2701 0.2701 0.3430 0.3430 0.3433 0.3433 1.4302 1.4302 1.4417 1.4417 1.5722 1.5722 1.5846 1.5846 1.6884 1.6884 1.6987 1.6987 1.7494 1.7494 1.7630 1.7630 8.4573 8.4573 8.4578 8.4578 9.3470 9.3470 9.3480 9.3480 9.8537 9.8537 9.8552 9.8552 9.9558 9.9559 9.9580 9.9580 10.3027 10.3027 10.3031 10.3031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2506-0.3522 ( 9316 PWs) bands (ev): -25.9560 -25.9560 -25.9560 -25.9560 -25.9486 -25.9486 -25.9486 -25.9486 -17.0780 -17.0780 -17.0779 -17.0779 -16.9957 -16.9957 -16.9956 -16.9956 -14.4401 -14.4401 -14.4398 -14.4398 -14.3402 -14.3402 -14.3398 -14.3398 -9.6678 -9.6678 -9.6643 -9.6643 -9.6233 -9.6233 -9.6221 -9.6221 -9.4291 -9.4291 -9.4260 -9.4260 -9.3869 -9.3869 -9.3835 -9.3835 -9.3631 -9.3631 -9.3548 -9.3548 -9.3254 -9.3254 -9.3205 -9.3205 -5.1589 -5.1589 -5.1571 -5.1571 -5.0610 -5.0610 -5.0598 -5.0598 -2.4608 -2.4608 -2.4580 -2.4580 -2.1835 -2.1835 -2.1803 -2.1803 -1.4237 -1.4237 -1.4175 -1.4175 -1.1557 -1.1557 -1.1515 -1.1515 0.2652 0.2652 0.2652 0.2652 0.3410 0.3410 0.3411 0.3411 1.3839 1.3839 1.3939 1.3939 1.5325 1.5325 1.5469 1.5469 1.6509 1.6509 1.6619 1.6619 1.7249 1.7249 1.7365 1.7365 8.8118 8.8118 8.8121 8.8121 9.0070 9.0070 9.0083 9.0083 9.7010 9.7010 9.7029 9.7029 10.1073 10.1073 10.1074 10.1074 10.3501 10.3501 10.3529 10.3529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5012 0.1792 ( 9308 PWs) bands (ev): -25.9596 -25.9596 -25.9596 -25.9596 -25.9445 -25.9445 -25.9445 -25.9445 -17.1194 -17.1194 -17.1194 -17.1194 -16.9551 -16.9551 -16.9551 -16.9551 -14.4999 -14.4999 -14.4999 -14.4999 -14.2854 -14.2854 -14.2854 -14.2854 -9.6766 -9.6766 -9.6766 -9.6766 -9.6085 -9.6085 -9.6085 -9.6085 -9.4418 -9.4418 -9.4418 -9.4418 -9.3748 -9.3748 -9.3748 -9.3748 -9.3528 -9.3528 -9.3528 -9.3528 -9.3033 -9.3033 -9.3033 -9.3033 -5.2235 -5.2235 -5.2235 -5.2235 -4.9800 -4.9800 -4.9800 -4.9800 -2.5600 -2.5600 -2.5600 -2.5600 -1.9247 -1.9247 -1.9247 -1.9247 -1.7592 -1.7592 -1.7592 -1.7592 -1.0109 -1.0109 -1.0109 -1.0109 0.2534 0.2534 0.2534 0.2534 0.3467 0.3467 0.3467 0.3467 1.2898 1.2898 1.2898 1.2898 1.6159 1.6159 1.6159 1.6159 1.6555 1.6555 1.6555 1.6555 1.7381 1.7381 1.7381 1.7381 8.9843 8.9843 8.9843 8.9843 9.2849 9.2849 9.2849 9.2849 9.4330 9.4330 9.4330 9.4330 9.8299 9.8299 9.8299 9.8299 10.3434 10.3434 10.3434 10.3434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5012 0.4418 ( 9334 PWs) bands (ev): -25.9558 -25.9558 -25.9558 -25.9558 -25.9483 -25.9483 -25.9483 -25.9483 -17.0798 -17.0798 -17.0797 -17.0797 -16.9976 -16.9976 -16.9975 -16.9975 -14.4477 -14.4477 -14.4473 -14.4473 -14.3406 -14.3406 -14.3402 -14.3402 -9.6545 -9.6545 -9.6522 -9.6522 -9.6209 -9.6209 -9.6187 -9.6187 -9.4176 -9.4176 -9.4106 -9.4106 -9.3798 -9.3798 -9.3790 -9.3790 -9.3508 -9.3508 -9.3483 -9.3483 -9.3234 -9.3234 -9.3171 -9.3171 -5.1830 -5.1830 -5.1821 -5.1821 -5.0629 -5.0629 -5.0619 -5.0619 -2.4639 -2.4639 -2.4610 -2.4610 -2.1976 -2.1976 -2.1933 -2.1933 -1.4828 -1.4828 -1.4781 -1.4781 -1.1618 -1.1618 -1.1577 -1.1577 0.2572 0.2572 0.2575 0.2575 0.3452 0.3452 0.3455 0.3455 1.3827 1.3827 1.3934 1.3934 1.5627 1.5627 1.5756 1.5756 1.7009 1.7009 1.7120 1.7120 1.7531 1.7531 1.7659 1.7659 9.0083 9.0083 9.0085 9.0085 9.2296 9.2296 9.2296 9.2296 9.6084 9.6084 9.6102 9.6102 9.9746 9.9746 9.9746 9.9746 10.0976 10.0976 10.0981 10.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8037 ev ! total energy = -509.32711015 Ry Harris-Foulkes estimate = -509.32711015 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -206.99139942 Ry hartree contribution = 143.03145795 Ry xc contribution = -113.89565103 Ry ewald contribution = -331.47151764 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file KH3O2.save init_run : 10.45s CPU 5.66s WALL ( 1 calls) electrons : 347.87s CPU 211.49s WALL ( 1 calls) Called by init_run: wfcinit : 8.84s CPU 4.58s WALL ( 1 calls) potinit : 0.26s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 286.38s CPU 178.43s WALL ( 18 calls) sum_band : 54.40s CPU 28.84s WALL ( 18 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.28s CPU 0.14s WALL ( 19 calls) newd : 6.56s CPU 3.94s WALL ( 19 calls) mix_rho : 0.26s CPU 0.13s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.07s CPU 0.56s WALL ( 777 calls) cegterg : 274.55s CPU 172.31s WALL ( 378 calls) Called by sum_band: sum_band:bec : 7.54s CPU 3.85s WALL ( 378 calls) addusdens : 3.10s CPU 2.08s WALL ( 18 calls) Called by *egterg: h_psi : 169.16s CPU 94.79s WALL ( 1792 calls) s_psi : 19.84s CPU 11.29s WALL ( 1792 calls) g_psi : 0.36s CPU 0.23s WALL ( 1393 calls) cdiaghg : 52.60s CPU 43.58s WALL ( 1771 calls) cegterg:over : 11.83s CPU 8.42s WALL ( 1393 calls) cegterg:upda : 11.75s CPU 7.86s WALL ( 1393 calls) cegterg:last : 2.73s CPU 2.42s WALL ( 378 calls) cdiaghg:chol : 3.09s CPU 2.62s WALL ( 1771 calls) cdiaghg:inve : 2.32s CPU 1.93s WALL ( 1771 calls) cdiaghg:para : 3.87s CPU 3.39s WALL ( 3542 calls) Called by h_psi: h_psi:vloc : 127.92s CPU 71.35s WALL ( 1792 calls) h_psi:vnl : 40.55s CPU 23.05s WALL ( 1792 calls) add_vuspsi : 21.35s CPU 12.13s WALL ( 1792 calls) General routines calbec : 27.95s CPU 15.35s WALL ( 2170 calls) fft : 0.62s CPU 0.32s WALL ( 573 calls) ffts : 0.12s CPU 0.06s WALL ( 148 calls) fftw : 146.44s CPU 80.78s WALL ( 534372 calls) interpolate : 0.26s CPU 0.13s WALL ( 148 calls) Parallel routines fft_scatter : 66.14s CPU 37.39s WALL ( 535093 calls) PWSCF : 6m 3.48s CPU 3m45.18s WALL This run was terminated on: 0:39: 1 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=