Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 37 10 3041 1337 195 Max 65 38 11 3047 1357 199 Sum 4653 2701 741 219127 96827 14091 bravais-lattice index = 14 lattice parameter (alat) = 14.8854 a.u. unit-cell volume = 2225.6921 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 14.885372 celldm(2)= 0.815285 celldm(3)= 0.861495 celldm(4)= 0.277315 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 0.815285 0.000000 ) a(3) = ( 0.000000 0.238905 0.827707 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.226565 -0.354030 ) b(3) = ( 0.000000 0.000000 1.208157 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 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 0.3020393), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.6040786), wk = 0.0208333 k( 4) = ( 0.0000000 0.3066412 -0.0885074), wk = 0.0416667 k( 5) = ( 0.0000000 0.3066412 0.2135318), wk = 0.0416667 k( 6) = ( 0.0000000 0.3066412 -0.6925860), wk = 0.0416667 k( 7) = ( 0.0000000 0.3066412 -0.3905467), wk = 0.0416667 k( 8) = ( 0.0000000 -0.6132825 0.1770149), wk = 0.0208333 k( 9) = ( 0.0000000 -0.6132825 0.4790542), wk = 0.0416667 k( 10) = ( 0.0000000 -0.6132825 -0.4270637), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.3020393), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.6040786), wk = 0.0416667 k( 14) = ( 0.3333333 0.3066412 -0.0885074), wk = 0.0833333 k( 15) = ( 0.3333333 0.3066412 0.2135318), wk = 0.0833333 k( 16) = ( 0.3333333 0.3066412 -0.6925860), wk = 0.0833333 k( 17) = ( 0.3333333 0.3066412 -0.3905467), wk = 0.0833333 k( 18) = ( 0.3333333 -0.6132825 0.1770149), wk = 0.0416667 k( 19) = ( 0.3333333 -0.6132825 0.4790542), wk = 0.0833333 k( 20) = ( 0.3333333 -0.6132825 -0.4270637), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 219127 G-vectors FFT dimensions: ( 90, 72, 75) Smooth grid: 96827 G-vectors FFT dimensions: ( 72, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 352, 134) NL pseudopotentials 1.18 Mb ( 176, 440) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.02 Mb ( 3042) G-vector shells 0.02 Mb ( 2903) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 352, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.80 Mb ( 440, 2, 134) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 111.99872, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 59.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 26.8 secs total energy = -500.00129198 Ry Harris-Foulkes estimate = -502.71432698 Ry estimated scf accuracy < 3.80469935 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 4.0 total cpu time spent up to now is 49.3 secs total energy = -500.97662667 Ry Harris-Foulkes estimate = -502.75759372 Ry estimated scf accuracy < 3.60197892 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 1.0 total cpu time spent up to now is 60.5 secs total energy = -500.94483026 Ry Harris-Foulkes estimate = -501.25832562 Ry estimated scf accuracy < 0.58888950 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 4.3 total cpu time spent up to now is 85.1 secs total energy = -501.74680044 Ry Harris-Foulkes estimate = -501.98855916 Ry estimated scf accuracy < 0.87676372 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 96.6 secs total energy = -501.65149994 Ry Harris-Foulkes estimate = -501.76161397 Ry estimated scf accuracy < 0.43401793 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 2.2 total cpu time spent up to now is 112.4 secs total energy = -501.72959211 Ry Harris-Foulkes estimate = -501.72999496 Ry estimated scf accuracy < 0.03372166 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 3.0 total cpu time spent up to now is 127.1 secs total energy = -501.72794072 Ry Harris-Foulkes estimate = -501.73300898 Ry estimated scf accuracy < 0.03204971 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 2.0 total cpu time spent up to now is 139.5 secs total energy = -501.72457244 Ry Harris-Foulkes estimate = -501.72924707 Ry estimated scf accuracy < 0.01869790 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 5.8 total cpu time spent up to now is 157.4 secs total energy = -501.72633177 Ry Harris-Foulkes estimate = -501.72731801 Ry estimated scf accuracy < 0.00446823 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-06, avg # of iterations = 8.4 total cpu time spent up to now is 182.8 secs total energy = -501.72710223 Ry Harris-Foulkes estimate = -501.72727656 Ry estimated scf accuracy < 0.00092509 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-07, avg # of iterations = 2.4 total cpu time spent up to now is 196.1 secs total energy = -501.72701215 Ry Harris-Foulkes estimate = -501.72716333 Ry estimated scf accuracy < 0.00048849 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 3.1 total cpu time spent up to now is 211.3 secs total energy = -501.72707707 Ry Harris-Foulkes estimate = -501.72709150 Ry estimated scf accuracy < 0.00005869 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-08, avg # of iterations = 4.0 total cpu time spent up to now is 231.0 secs total energy = -501.72709699 Ry Harris-Foulkes estimate = -501.72709919 Ry estimated scf accuracy < 0.00001073 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 245.7 secs total energy = -501.72709660 Ry Harris-Foulkes estimate = -501.72709822 Ry estimated scf accuracy < 0.00000559 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-09, avg # of iterations = 2.9 total cpu time spent up to now is 260.2 secs total energy = -501.72709584 Ry Harris-Foulkes estimate = -501.72709727 Ry estimated scf accuracy < 0.00000274 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 275.9 secs total energy = -501.72709612 Ry Harris-Foulkes estimate = -501.72709635 Ry estimated scf accuracy < 0.00000043 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 293.8 secs total energy = -501.72709623 Ry Harris-Foulkes estimate = -501.72709624 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-11, avg # of iterations = 3.6 total cpu time spent up to now is 312.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12091 PWs) bands (ev): -19.8849 -19.8849 -19.7787 -19.7787 -18.0163 -18.0163 -17.9415 -17.9415 -17.9278 -17.9278 -17.9093 -17.9093 -17.8822 -17.8822 -17.8725 -17.8725 -16.7840 -16.7840 -16.7657 -16.7657 -16.7405 -16.7405 -16.6767 -16.6767 -8.7377 -8.7377 -8.6958 -8.6958 -8.6841 -8.6841 -8.6506 -8.6506 -8.5649 -8.5649 -8.5407 -8.5407 -5.2496 -5.2496 -5.1677 -5.1677 -5.1570 -5.1570 -5.1080 -5.1080 -5.0944 -5.0944 -5.0801 -5.0801 -4.7582 -4.7582 -4.2929 -4.2929 -3.0042 -3.0042 -2.9186 -2.9186 -2.7671 -2.7671 -2.7457 -2.7457 -2.5774 -2.5774 -2.5472 -2.5472 -1.5871 -1.5871 -1.3343 -1.3343 -1.0964 -1.0964 -0.8942 -0.8942 -0.8304 -0.8304 -0.6643 -0.6643 -0.5104 -0.5104 -0.4458 -0.4458 -0.3201 -0.3201 -0.2914 -0.2914 -0.2677 -0.2677 -0.1442 -0.1442 -0.0211 -0.0211 0.1649 0.1649 0.2566 0.2566 0.3163 0.3163 0.3335 0.3335 0.4879 0.4879 1.8071 1.8071 1.8268 1.8268 1.9898 1.9898 2.1150 2.1150 2.1377 2.1377 2.2915 2.2915 6.4122 6.4122 6.6546 6.6546 6.7321 6.7321 6.9467 6.9467 7.3021 7.3021 7.9478 7.9478 8.0086 8.0086 8.2030 8.2030 8.5326 8.5326 8.7500 8.7501 9.0834 9.0834 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 0.3020 ( 12096 PWs) bands (ev): -19.8747 -19.8747 -19.7874 -19.7874 -18.0048 -18.0048 -17.9538 -17.9538 -17.9394 -17.9394 -17.8975 -17.8975 -17.8844 -17.8844 -17.8748 -17.8748 -16.8032 -16.8032 -16.7465 -16.7465 -16.7390 -16.7390 -16.6763 -16.6763 -8.7276 -8.7276 -8.6773 -8.6773 -8.6722 -8.6722 -8.6458 -8.6458 -8.5780 -8.5780 -8.5654 -8.5654 -5.2410 -5.2410 -5.1794 -5.1794 -5.1710 -5.1710 -5.1362 -5.1362 -5.0748 -5.0748 -5.0430 -5.0430 -4.6887 -4.6887 -4.3466 -4.3466 -2.9688 -2.9688 -2.8913 -2.8913 -2.7716 -2.7716 -2.7260 -2.7260 -2.6457 -2.6457 -2.6042 -2.6042 -1.4462 -1.4462 -1.3714 -1.3714 -1.2448 -1.2448 -0.9844 -0.9844 -0.7903 -0.7903 -0.6364 -0.6364 -0.5104 -0.5104 -0.4767 -0.4767 -0.3376 -0.3376 -0.2499 -0.2499 -0.2150 -0.2150 -0.1462 -0.1462 -0.0374 -0.0374 0.0892 0.0892 0.1902 0.1902 0.3509 0.3509 0.3807 0.3807 0.5184 0.5184 1.7949 1.7949 1.8337 1.8337 1.9859 1.9859 2.1383 2.1383 2.1781 2.1781 2.3192 2.3192 6.3569 6.3569 6.4087 6.4087 6.7671 6.7671 7.0707 7.0707 7.4718 7.4718 7.6605 7.6605 7.8516 7.8516 8.3806 8.3806 8.6158 8.6158 8.8158 8.8158 8.9212 8.9212 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 0.0000-0.6041 ( 12098 PWs) bands (ev): -19.8617 -19.8617 -19.7989 -19.7989 -17.9853 -17.9853 -17.9625 -17.9625 -17.9589 -17.9589 -17.8893 -17.8893 -17.8864 -17.8864 -17.8774 -17.8774 -16.8138 -16.8138 -16.7376 -16.7376 -16.7358 -16.7358 -16.6759 -16.6759 -8.7186 -8.7186 -8.6496 -8.6496 -8.6446 -8.6446 -8.6388 -8.6388 -8.6094 -8.6094 -8.5978 -8.5978 -5.2403 -5.2403 -5.1890 -5.1890 -5.1677 -5.1677 -5.1493 -5.1493 -5.0699 -5.0699 -5.0179 -5.0179 -4.5722 -4.5722 -4.4462 -4.4462 -2.9037 -2.9037 -2.8729 -2.8729 -2.7662 -2.7662 -2.7537 -2.7537 -2.7065 -2.7065 -2.6372 -2.6372 -1.4205 -1.4205 -1.3514 -1.3514 -1.2907 -1.2907 -1.1119 -1.1119 -0.7054 -0.7054 -0.6108 -0.6108 -0.6000 -0.6000 -0.4605 -0.4605 -0.3435 -0.3435 -0.2068 -0.2068 -0.1827 -0.1827 -0.1518 -0.1518 -0.0702 -0.0702 0.0396 0.0396 0.1797 0.1797 0.3591 0.3591 0.3849 0.3849 0.5421 0.5421 1.7769 1.7769 1.8239 1.8239 2.0069 2.0069 2.1578 2.1578 2.2215 2.2215 2.3451 2.3451 6.1905 6.1905 6.3930 6.3930 6.8160 6.8160 6.9182 6.9182 7.5831 7.5831 7.8198 7.8198 8.0602 8.0602 8.2196 8.2196 8.3130 8.3130 8.6848 8.6848 9.0651 9.0651 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 0.3066-0.0885 ( 12101 PWs) bands (ev): -19.8789 -19.8789 -19.7804 -19.7804 -18.0113 -18.0113 -17.9491 -17.9491 -17.9300 -17.9300 -17.9123 -17.9123 -17.8812 -17.8812 -17.8730 -17.8730 -16.7885 -16.7885 -16.7656 -16.7656 -16.7386 -16.7386 -16.6766 -16.6766 -8.7437 -8.7437 -8.6844 -8.6844 -8.6820 -8.6820 -8.6446 -8.6446 -8.5516 -8.5516 -8.5468 -8.5468 -5.2382 -5.2382 -5.1750 -5.1750 -5.1721 -5.1721 -5.1212 -5.1212 -5.0764 -5.0764 -5.0656 -5.0656 -4.6957 -4.6957 -4.3078 -4.3078 -2.9879 -2.9879 -2.9281 -2.9281 -2.7737 -2.7737 -2.7269 -2.7269 -2.5698 -2.5698 -2.5675 -2.5675 -1.5069 -1.5069 -1.4641 -1.4641 -1.1213 -1.1213 -1.0270 -1.0270 -0.8112 -0.8112 -0.6124 -0.6124 -0.5254 -0.5254 -0.4741 -0.4741 -0.3432 -0.3432 -0.2758 -0.2758 -0.2097 -0.2097 -0.1212 -0.1212 -0.0336 -0.0336 0.1452 0.1452 0.2167 0.2167 0.3268 0.3268 0.3496 0.3496 0.4829 0.4829 1.7404 1.7404 1.7700 1.7700 1.9446 1.9446 2.0807 2.0807 2.2292 2.2292 2.3514 2.3514 6.3209 6.3209 6.4961 6.4961 6.7204 6.7204 7.0296 7.0296 7.5051 7.5051 7.7812 7.7812 8.1013 8.1013 8.2313 8.2313 8.6712 8.6712 8.7216 8.7217 9.0403 9.0403 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 0.3066 0.2135 ( 12124 PWs) bands (ev): -19.8742 -19.8742 -19.7834 -19.7834 -18.0028 -18.0028 -17.9597 -17.9597 -17.9384 -17.9384 -17.9032 -17.9032 -17.8825 -17.8825 -17.8741 -17.8741 -16.8057 -16.8057 -16.7484 -16.7484 -16.7408 -16.7408 -16.6739 -16.6739 -8.7454 -8.7454 -8.7119 -8.7119 -8.6780 -8.6780 -8.6179 -8.6179 -8.5642 -8.5642 -8.5255 -8.5255 -5.2560 -5.2560 -5.1743 -5.1743 -5.1405 -5.1405 -5.1155 -5.1155 -5.0815 -5.0815 -5.0743 -5.0743 -4.6645 -4.6645 -4.3340 -4.3340 -2.9548 -2.9548 -2.8852 -2.8852 -2.7683 -2.7683 -2.7114 -2.7114 -2.6254 -2.6254 -2.6009 -2.6009 -1.4881 -1.4881 -1.4356 -1.4356 -1.1995 -1.1995 -1.0267 -1.0267 -0.7630 -0.7630 -0.6887 -0.6887 -0.5511 -0.5511 -0.4878 -0.4878 -0.3500 -0.3500 -0.2627 -0.2627 -0.2492 -0.2492 -0.0899 -0.0899 -0.0363 -0.0363 0.0742 0.0742 0.2119 0.2119 0.3251 0.3251 0.3554 0.3554 0.5214 0.5214 1.7826 1.7826 1.8040 1.8040 1.9392 1.9392 2.1161 2.1161 2.2316 2.2316 2.3215 2.3215 6.4291 6.4291 6.4844 6.4844 6.6433 6.6433 6.7788 6.7788 7.5543 7.5543 7.8396 7.8396 7.8644 7.8644 8.3689 8.3689 8.7539 8.7540 8.9221 8.9221 9.1529 9.1529 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 0.3066-0.6926 ( 12100 PWs) bands (ev): -19.8621 -19.8621 -19.7940 -19.7940 -17.9851 -17.9851 -17.9692 -17.9692 -17.9562 -17.9562 -17.8954 -17.8954 -17.8833 -17.8833 -17.8766 -17.8766 -16.8177 -16.8177 -16.7395 -16.7395 -16.7365 -16.7365 -16.6734 -16.6734 -8.7361 -8.7361 -8.6968 -8.6968 -8.6550 -8.6550 -8.6245 -8.6245 -8.5764 -8.5764 -8.5466 -8.5466 -5.2524 -5.2524 -5.1876 -5.1876 -5.1522 -5.1522 -5.1314 -5.1314 -5.0747 -5.0747 -5.0358 -5.0358 -4.5626 -4.5626 -4.4132 -4.4132 -2.8965 -2.8965 -2.8517 -2.8517 -2.7574 -2.7574 -2.7387 -2.7387 -2.6962 -2.6962 -2.6409 -2.6409 -1.4327 -1.4327 -1.3655 -1.3655 -1.3202 -1.3202 -1.1273 -1.1273 -0.7714 -0.7714 -0.5902 -0.5902 -0.5860 -0.5860 -0.5596 -0.5596 -0.4020 -0.4020 -0.1944 -0.1944 -0.1934 -0.1934 -0.1040 -0.1040 -0.0775 -0.0775 0.0287 0.0287 0.2163 0.2163 0.3369 0.3369 0.3668 0.3668 0.5460 0.5460 1.7684 1.7684 1.8109 1.8109 1.9610 1.9610 2.1436 2.1436 2.2543 2.2543 2.3466 2.3466 6.1890 6.1890 6.3334 6.3334 6.8071 6.8071 6.9422 6.9422 7.5786 7.5786 7.7702 7.7702 8.0519 8.0519 8.5210 8.5210 8.5639 8.5639 8.7032 8.7033 9.0729 9.0730 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 0.3066-0.3905 ( 12118 PWs) bands (ev): -19.8680 -19.8680 -19.7897 -19.7897 -17.9993 -17.9993 -17.9617 -17.9617 -17.9419 -17.9419 -17.9007 -17.9007 -17.8826 -17.8826 -17.8756 -17.8756 -16.8081 -16.8081 -16.7462 -16.7462 -16.7372 -16.7372 -16.6762 -16.6762 -8.7320 -8.7320 -8.6639 -8.6639 -8.6557 -8.6557 -8.6533 -8.6533 -8.5842 -8.5842 -8.5566 -8.5566 -5.2322 -5.2322 -5.1866 -5.1866 -5.1784 -5.1784 -5.1422 -5.1422 -5.0701 -5.0701 -5.0309 -5.0309 -4.6178 -4.6178 -4.3635 -4.3635 -2.9530 -2.9530 -2.8980 -2.8980 -2.7748 -2.7748 -2.7084 -2.7084 -2.6624 -2.6624 -2.5966 -2.5966 -1.4956 -1.4956 -1.3363 -1.3363 -1.2720 -1.2720 -1.0969 -1.0969 -0.7625 -0.7625 -0.6645 -0.6645 -0.5826 -0.5826 -0.4206 -0.4206 -0.4044 -0.4044 -0.2224 -0.2224 -0.1808 -0.1808 -0.1215 -0.1215 -0.0447 -0.0447 0.0680 0.0680 0.2057 0.2057 0.3459 0.3459 0.3777 0.3777 0.5142 0.5142 1.7383 1.7383 1.7581 1.7581 1.9955 1.9955 2.0921 2.0921 2.2507 2.2507 2.3750 2.3750 6.2398 6.2398 6.2787 6.2787 6.8088 6.8088 7.1597 7.1597 7.5647 7.5647 7.9670 7.9670 8.0138 8.0138 8.2009 8.2009 8.3844 8.3844 8.6480 8.6480 9.1412 9.1412 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 = 0.0000-0.6133 0.1770 ( 12122 PWs) bands (ev): -19.8726 -19.8726 -19.7824 -19.7824 -18.0059 -18.0059 -17.9567 -17.9567 -17.9326 -17.9326 -17.9151 -17.9151 -17.8793 -17.8793 -17.8746 -17.8746 -16.7926 -16.7926 -16.7660 -16.7660 -16.7367 -16.7367 -16.6765 -16.6765 -8.7520 -8.7520 -8.6776 -8.6776 -8.6669 -8.6669 -8.6427 -8.6427 -8.5646 -8.5646 -8.5285 -8.5285 -5.2203 -5.2203 -5.1942 -5.1942 -5.1792 -5.1792 -5.1276 -5.1276 -5.0706 -5.0706 -5.0488 -5.0488 -4.6178 -4.6178 -4.3370 -4.3370 -2.9710 -2.9710 -2.9382 -2.9382 -2.7677 -2.7677 -2.7162 -2.7162 -2.5861 -2.5861 -2.5629 -2.5629 -1.5371 -1.5371 -1.4166 -1.4166 -1.2452 -1.2452 -1.0731 -1.0731 -0.9025 -0.9025 -0.6100 -0.6100 -0.5098 -0.5098 -0.4124 -0.4124 -0.3517 -0.3517 -0.2878 -0.2878 -0.1362 -0.1362 -0.1261 -0.1261 -0.0445 -0.0445 0.1308 0.1308 0.2256 0.2256 0.3191 0.3191 0.3398 0.3398 0.4785 0.4785 1.7248 1.7248 1.8047 1.8047 1.8189 1.8189 2.0002 2.0002 2.2984 2.2984 2.4058 2.4058 6.1924 6.1924 6.3261 6.3261 6.7881 6.7881 7.1729 7.1729 7.3700 7.3700 8.1020 8.1020 8.2953 8.2953 8.4782 8.4782 8.5663 8.5663 8.5826 8.5826 9.1029 9.1038 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 = 0.0000-0.6133 0.4791 ( 12126 PWs) bands (ev): -19.8677 -19.8677 -19.7856 -19.7856 -17.9973 -17.9973 -17.9675 -17.9675 -17.9410 -17.9410 -17.9064 -17.9064 -17.8795 -17.8795 -17.8761 -17.8761 -16.8106 -16.8106 -16.7481 -16.7481 -16.7391 -16.7391 -16.6737 -16.6737 -8.7520 -8.7520 -8.7004 -8.7004 -8.6704 -8.6704 -8.6228 -8.6228 -8.5420 -8.5420 -8.5345 -8.5345 -5.2494 -5.2494 -5.1825 -5.1825 -5.1514 -5.1514 -5.1231 -5.1231 -5.0757 -5.0757 -5.0557 -5.0557 -4.5891 -4.5891 -4.3547 -4.3547 -2.9388 -2.9388 -2.8958 -2.8958 -2.7594 -2.7594 -2.6947 -2.6947 -2.6425 -2.6425 -2.5957 -2.5957 -1.5217 -1.5217 -1.3828 -1.3828 -1.3416 -1.3416 -1.0823 -1.0823 -0.8042 -0.8042 -0.6560 -0.6560 -0.5551 -0.5551 -0.4450 -0.4450 -0.4280 -0.4280 -0.2325 -0.2325 -0.2204 -0.2204 -0.0716 -0.0716 -0.0435 -0.0435 0.0556 0.0556 0.2210 0.2210 0.3215 0.3215 0.3589 0.3589 0.5177 0.5177 1.7409 1.7409 1.7946 1.7946 1.9014 1.9014 1.9966 1.9966 2.3227 2.3227 2.3805 2.3805 6.2937 6.2937 6.3117 6.3117 6.7573 6.7573 6.9305 6.9305 7.5053 7.5053 7.9589 7.9589 8.0199 8.0199 8.5934 8.5934 8.6570 8.6570 8.8758 8.8758 9.2923 9.2924 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 = 0.0000-0.6133-0.4271 ( 12140 PWs) bands (ev): -19.8623 -19.8623 -19.7892 -19.7892 -17.9847 -17.9847 -17.9757 -17.9757 -17.9535 -17.9535 -17.9011 -17.9011 -17.8791 -17.8791 -17.8777 -17.8777 -16.8215 -16.8215 -16.7412 -16.7412 -16.7373 -16.7373 -16.6711 -16.6711 -8.7532 -8.7532 -8.7245 -8.7245 -8.6504 -8.6504 -8.6127 -8.6127 -8.5571 -8.5571 -8.5139 -8.5139 -5.2622 -5.2622 -5.1842 -5.1842 -5.1237 -5.1237 -5.1189 -5.1189 -5.0821 -5.0821 -5.0637 -5.0637 -4.5510 -4.5510 -4.3815 -4.3815 -2.8887 -2.8887 -2.8344 -2.8344 -2.7476 -2.7476 -2.7155 -2.7155 -2.6859 -2.6859 -2.6431 -2.6431 -1.4947 -1.4947 -1.3919 -1.3919 -1.3419 -1.3419 -1.0942 -1.0942 -0.7720 -0.7720 -0.7062 -0.7062 -0.6085 -0.6085 -0.5447 -0.5447 -0.4388 -0.4388 -0.1960 -0.1960 -0.1888 -0.1888 -0.0829 -0.0829 -0.0798 -0.0798 0.0315 0.0315 0.2126 0.2126 0.3079 0.3079 0.3855 0.3855 0.5496 0.5496 1.7587 1.7587 1.8111 1.8111 1.9598 1.9598 2.0084 2.0084 2.3235 2.3235 2.3545 2.3545 6.2836 6.2836 6.4743 6.4743 6.5989 6.5989 6.7625 6.7625 7.6801 7.6801 7.7784 7.7784 8.2302 8.2302 8.2989 8.2989 9.0353 9.0353 9.1825 9.1884 9.1892 9.1892 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 = 0.3333-0.0000-0.0000 ( 12120 PWs) bands (ev): -19.8593 -19.8593 -19.8062 -19.8062 -18.0026 -18.0026 -17.9626 -17.9626 -17.9317 -17.9317 -17.9156 -17.9156 -17.8676 -17.8676 -17.8669 -17.8669 -16.7799 -16.7799 -16.7708 -16.7708 -16.7245 -16.7245 -16.6927 -16.6927 -8.7228 -8.7228 -8.6995 -8.6995 -8.6571 -8.6571 -8.6346 -8.6346 -8.5895 -8.5895 -8.5696 -8.5696 -5.2294 -5.2294 -5.1831 -5.1831 -5.1469 -5.1469 -5.1155 -5.1155 -5.1048 -5.1048 -5.0869 -5.0869 -4.6507 -4.6507 -4.4189 -4.4189 -3.0187 -3.0187 -2.9005 -2.9005 -2.8415 -2.8415 -2.6796 -2.6796 -2.6292 -2.6292 -2.5023 -2.5023 -1.5103 -1.5103 -1.2733 -1.2733 -1.1322 -1.1322 -0.8757 -0.8757 -0.8409 -0.8409 -0.7228 -0.7228 -0.5482 -0.5482 -0.4291 -0.4291 -0.2811 -0.2811 -0.2630 -0.2630 -0.2566 -0.2566 -0.2037 -0.2037 0.0874 0.0874 0.1892 0.1892 0.1960 0.1960 0.3243 0.3243 0.3410 0.3410 0.3860 0.3860 1.7609 1.7609 1.7731 1.7731 2.0748 2.0748 2.1254 2.1254 2.1457 2.1457 2.2236 2.2236 6.4913 6.4913 6.6095 6.6095 6.7682 6.7682 6.9597 6.9597 7.6598 7.6598 7.9742 7.9742 8.2293 8.2293 8.2489 8.2489 8.3741 8.3741 8.5000 8.5000 8.8414 8.8416 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 = 0.3333-0.0000 0.3020 ( 12116 PWs) bands (ev): -19.8533 -19.8533 -19.8096 -19.8096 -18.0027 -18.0027 -17.9741 -17.9741 -17.9385 -17.9385 -17.9109 -17.9109 -17.8675 -17.8675 -17.8600 -17.8600 -16.7894 -16.7894 -16.7613 -16.7613 -16.7227 -16.7227 -16.6916 -16.6916 -8.7128 -8.7128 -8.6832 -8.6832 -8.6498 -8.6498 -8.6365 -8.6365 -8.5977 -8.5977 -8.5867 -8.5867 -5.2216 -5.2216 -5.1823 -5.1823 -5.1601 -5.1601 -5.1296 -5.1296 -5.0957 -5.0957 -5.0672 -5.0672 -4.6035 -4.6035 -4.4328 -4.4328 -2.9886 -2.9886 -2.8803 -2.8803 -2.8199 -2.8199 -2.6951 -2.6951 -2.6282 -2.6282 -2.5400 -2.5400 -1.5977 -1.5977 -1.4066 -1.4066 -1.1158 -1.1158 -0.9078 -0.9078 -0.8703 -0.8703 -0.7069 -0.7069 -0.5430 -0.5430 -0.4265 -0.4265 -0.2679 -0.2679 -0.2412 -0.2412 -0.2071 -0.2071 -0.1765 -0.1765 0.0985 0.0985 0.1339 0.1339 0.1693 0.1693 0.3257 0.3257 0.3606 0.3606 0.4037 0.4037 1.7807 1.7807 1.8372 1.8372 2.0448 2.0448 2.1541 2.1541 2.1744 2.1744 2.2139 2.2139 6.4123 6.4123 6.5674 6.5674 6.7748 6.7748 7.0240 7.0240 7.5370 7.5370 7.9160 7.9160 7.9816 7.9816 8.2057 8.2057 8.4057 8.4057 8.6876 8.6876 9.0283 9.0283 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 = 0.3333-0.0000-0.6041 ( 12124 PWs) bands (ev): -19.8458 -19.8458 -19.8144 -19.8144 -18.0006 -18.0006 -17.9875 -17.9875 -17.9433 -17.9433 -17.9077 -17.9077 -17.8635 -17.8635 -17.8580 -17.8580 -16.7944 -16.7944 -16.7570 -16.7570 -16.7202 -16.7202 -16.6908 -16.6908 -8.6992 -8.6992 -8.6653 -8.6653 -8.6407 -8.6407 -8.6268 -8.6268 -8.6204 -8.6204 -8.6077 -8.6077 -5.2155 -5.2155 -5.1831 -5.1831 -5.1624 -5.1624 -5.1449 -5.1449 -5.0839 -5.0839 -5.0567 -5.0567 -4.5327 -4.5327 -4.4694 -4.4694 -2.9470 -2.9470 -2.8674 -2.8674 -2.7953 -2.7953 -2.7049 -2.7049 -2.6188 -2.6188 -2.5976 -2.5976 -1.6535 -1.6535 -1.5288 -1.5288 -1.1583 -1.1583 -0.9157 -0.9157 -0.9120 -0.9120 -0.7165 -0.7165 -0.4804 -0.4804 -0.4247 -0.4247 -0.2560 -0.2560 -0.2346 -0.2346 -0.1662 -0.1662 -0.1464 -0.1464 0.0723 0.0723 0.1149 0.1149 0.1589 0.1589 0.3350 0.3350 0.3617 0.3617 0.4163 0.4163 1.8377 1.8377 1.8534 1.8534 2.0189 2.0189 2.1774 2.1774 2.1998 2.1998 2.2137 2.2137 6.3345 6.3345 6.4919 6.4919 6.9022 6.9022 6.9460 6.9460 7.4361 7.4361 7.7581 7.7581 7.9703 7.9703 8.3597 8.3597 8.4286 8.4286 8.7667 8.7667 9.0492 9.0492 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 = 0.3333 0.3066-0.0885 ( 12083 PWs) bands (ev): -19.8550 -19.8550 -19.8057 -19.8057 -18.0033 -18.0033 -17.9666 -17.9666 -17.9364 -17.9364 -17.9186 -17.9186 -17.8678 -17.8678 -17.8620 -17.8620 -16.7831 -16.7831 -16.7717 -16.7717 -16.7232 -16.7232 -16.6922 -16.6922 -8.7308 -8.7308 -8.6998 -8.6998 -8.6448 -8.6448 -8.6279 -8.6279 -8.5764 -8.5764 -8.5724 -8.5724 -5.2247 -5.2247 -5.1916 -5.1916 -5.1518 -5.1518 -5.1152 -5.1152 -5.1020 -5.1020 -5.0779 -5.0779 -4.6033 -4.6033 -4.4100 -4.4100 -3.0047 -3.0047 -2.8906 -2.8906 -2.8452 -2.8452 -2.6737 -2.6737 -2.6176 -2.6176 -2.4970 -2.4970 -1.5457 -1.5457 -1.3770 -1.3770 -1.1371 -1.1371 -0.9635 -0.9635 -0.8136 -0.8136 -0.7598 -0.7598 -0.5419 -0.5419 -0.4583 -0.4583 -0.2819 -0.2819 -0.2526 -0.2526 -0.2284 -0.2284 -0.1853 -0.1853 0.0913 0.0913 0.1881 0.1881 0.1975 0.1975 0.3158 0.3158 0.3347 0.3347 0.3883 0.3883 1.7294 1.7294 1.7849 1.7849 1.9768 1.9768 2.0586 2.0586 2.2305 2.2305 2.2957 2.2957 6.3869 6.3869 6.5565 6.5565 6.7311 6.7311 6.9856 6.9856 7.7464 7.7464 7.9792 7.9792 8.1970 8.1970 8.2995 8.2995 8.4229 8.4229 8.8111 8.8112 8.9621 8.9621 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 = 0.3333 0.3066 0.2135 ( 12106 PWs) bands (ev): -19.8520 -19.8520 -19.8066 -19.8066 -17.9989 -17.9989 -17.9721 -17.9721 -17.9422 -17.9422 -17.9146 -17.9146 -17.8675 -17.8675 -17.8649 -17.8649 -16.7916 -16.7916 -16.7629 -16.7629 -16.7238 -16.7238 -16.6904 -16.6904 -8.7319 -8.7319 -8.7121 -8.7121 -8.6478 -8.6478 -8.6141 -8.6141 -8.5799 -8.5799 -8.5573 -8.5573 -5.2313 -5.2313 -5.1774 -5.1774 -5.1445 -5.1445 -5.1110 -5.1110 -5.1033 -5.1033 -5.0856 -5.0856 -4.5837 -4.5837 -4.4192 -4.4192 -2.9737 -2.9737 -2.8699 -2.8699 -2.8168 -2.8168 -2.6868 -2.6868 -2.6278 -2.6278 -2.5444 -2.5444 -1.5372 -1.5372 -1.3761 -1.3761 -1.2111 -1.2111 -0.9489 -0.9489 -0.8690 -0.8690 -0.7498 -0.7498 -0.5710 -0.5710 -0.4926 -0.4926 -0.2841 -0.2841 -0.2301 -0.2301 -0.2089 -0.2089 -0.1401 -0.1401 0.0859 0.0859 0.1364 0.1364 0.1691 0.1691 0.3254 0.3254 0.3494 0.3494 0.4005 0.4005 1.7204 1.7204 1.7495 1.7495 1.9990 1.9990 2.0714 2.0714 2.2757 2.2757 2.3245 2.3245 6.3943 6.3943 6.4804 6.4804 6.7739 6.7739 6.8756 6.8756 7.7403 7.7403 7.8449 7.8449 8.1586 8.1586 8.3878 8.3878 8.6147 8.6147 8.7199 8.7199 9.0918 9.0920 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 = 0.3333 0.3066-0.6926 ( 12107 PWs) bands (ev): -19.8450 -19.8450 -19.8109 -19.8109 -17.9970 -17.9970 -17.9830 -17.9830 -17.9489 -17.9489 -17.9123 -17.9123 -17.8651 -17.8651 -17.8606 -17.8606 -16.7970 -16.7970 -16.7572 -16.7572 -16.7220 -16.7220 -16.6896 -16.6896 -8.7223 -8.7223 -8.6965 -8.6965 -8.6404 -8.6404 -8.6198 -8.6198 -8.5854 -8.5854 -8.5722 -8.5722 -5.2272 -5.2272 -5.1809 -5.1809 -5.1523 -5.1523 -5.1283 -5.1283 -5.0919 -5.0919 -5.0657 -5.0657 -4.5206 -4.5206 -4.4459 -4.4459 -2.9323 -2.9323 -2.8587 -2.8587 -2.7788 -2.7788 -2.6991 -2.6991 -2.6224 -2.6224 -2.5963 -2.5963 -1.5980 -1.5980 -1.4597 -1.4597 -1.1867 -1.1867 -1.1259 -1.1259 -0.8250 -0.8250 -0.8218 -0.8218 -0.5243 -0.5243 -0.4779 -0.4779 -0.2650 -0.2650 -0.2017 -0.2017 -0.1777 -0.1777 -0.1277 -0.1277 0.0801 0.0801 0.0965 0.0965 0.1705 0.1705 0.3319 0.3319 0.3626 0.3626 0.4194 0.4194 1.7353 1.7353 1.8121 1.8121 2.0096 2.0096 2.1074 2.1074 2.2614 2.2614 2.3236 2.3236 6.2812 6.2812 6.5038 6.5038 6.6991 6.6991 6.9609 6.9609 7.6850 7.6850 7.8874 7.8874 8.0251 8.0251 8.4222 8.4222 8.6004 8.6004 8.8729 8.8730 9.1302 9.1311 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 = 0.3333 0.3066-0.3905 ( 12098 PWs) bands (ev): -19.8486 -19.8486 -19.8094 -19.8094 -18.0020 -18.0020 -17.9768 -17.9768 -17.9455 -17.9455 -17.9143 -17.9143 -17.8651 -17.8651 -17.8579 -17.8579 -16.7925 -16.7925 -16.7619 -16.7619 -16.7216 -16.7216 -16.6914 -16.6914 -8.7178 -8.7178 -8.6845 -8.6845 -8.6386 -8.6386 -8.6257 -8.6257 -8.6002 -8.6002 -8.5787 -8.5787 -5.2184 -5.2184 -5.1934 -5.1934 -5.1594 -5.1594 -5.1355 -5.1355 -5.0866 -5.0866 -5.0631 -5.0631 -4.5520 -4.5520 -4.4253 -4.4253 -2.9733 -2.9733 -2.8719 -2.8719 -2.8211 -2.8211 -2.6825 -2.6825 -2.6153 -2.6153 -2.5366 -2.5366 -1.5792 -1.5792 -1.4551 -1.4551 -1.1399 -1.1399 -1.1024 -1.1024 -0.8848 -0.8848 -0.7705 -0.7705 -0.5186 -0.5186 -0.4044 -0.4044 -0.2688 -0.2688 -0.2300 -0.2300 -0.2027 -0.2027 -0.1607 -0.1607 0.0987 0.0987 0.1357 0.1357 0.1742 0.1742 0.3321 0.3321 0.3614 0.3614 0.4110 0.4110 1.7752 1.7752 1.8056 1.8056 2.0079 2.0079 2.0903 2.0903 2.2346 2.2346 2.2712 2.2712 6.3673 6.3673 6.4208 6.4208 6.8666 6.8666 6.9522 6.9522 7.7419 7.7419 7.8664 7.8664 8.0307 8.0307 8.4117 8.4117 8.5292 8.5292 8.6012 8.6012 9.0890 9.0890 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 = 0.3333-0.6133 0.1770 ( 12078 PWs) bands (ev): -19.8505 -19.8505 -19.8054 -19.8054 -18.0041 -18.0041 -17.9707 -17.9707 -17.9407 -17.9407 -17.9215 -17.9215 -17.8662 -17.8662 -17.8591 -17.8591 -16.7862 -16.7862 -16.7729 -16.7729 -16.7219 -16.7219 -16.6917 -16.6917 -8.7381 -8.7381 -8.7009 -8.7009 -8.6361 -8.6361 -8.6142 -8.6142 -8.5849 -8.5849 -8.5568 -8.5568 -5.2168 -5.2168 -5.2036 -5.2036 -5.1530 -5.1530 -5.1215 -5.1215 -5.0907 -5.0907 -5.0742 -5.0742 -4.5481 -4.5481 -4.4077 -4.4077 -2.9897 -2.9897 -2.8801 -2.8801 -2.8482 -2.8482 -2.6656 -2.6656 -2.6031 -2.6031 -2.4908 -2.4908 -1.6185 -1.6185 -1.4243 -1.4243 -1.1470 -1.1470 -1.0569 -1.0569 -0.8963 -0.8963 -0.7360 -0.7360 -0.5194 -0.5194 -0.4656 -0.4656 -0.2649 -0.2649 -0.2640 -0.2640 -0.2005 -0.2005 -0.1681 -0.1681 0.0937 0.0937 0.1891 0.1891 0.1952 0.1952 0.3155 0.3155 0.3325 0.3325 0.3909 0.3909 1.7564 1.7564 1.8104 1.8104 1.8795 1.8795 1.9878 1.9878 2.2811 2.2811 2.3158 2.3158 6.3422 6.3422 6.4145 6.4145 6.8260 6.8260 6.9477 6.9477 7.5324 7.5324 8.2249 8.2249 8.4597 8.4597 8.5017 8.5017 8.6267 8.6267 8.6899 8.6899 9.0757 9.0757 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 = 0.3333-0.6133 0.4791 ( 12114 PWs) bands (ev): -19.8474 -19.8474 -19.8064 -19.8064 -17.9984 -17.9984 -17.9748 -17.9748 -17.9491 -17.9491 -17.9178 -17.9178 -17.8656 -17.8656 -17.8621 -17.8621 -16.7947 -16.7947 -16.7635 -16.7635 -16.7228 -16.7228 -16.6901 -16.6901 -8.7398 -8.7398 -8.7065 -8.7065 -8.6426 -8.6426 -8.6091 -8.6091 -8.5662 -8.5662 -8.5575 -8.5575 -5.2300 -5.2300 -5.1855 -5.1855 -5.1493 -5.1493 -5.1150 -5.1150 -5.0968 -5.0968 -5.0768 -5.0768 -4.5297 -4.5297 -4.4135 -4.4135 -2.9571 -2.9571 -2.8584 -2.8584 -2.8191 -2.8191 -2.6779 -2.6779 -2.6094 -2.6094 -2.5395 -2.5395 -1.5295 -1.5295 -1.3916 -1.3916 -1.3167 -1.3167 -1.0542 -1.0542 -0.9818 -0.9818 -0.7738 -0.7738 -0.5257 -0.5257 -0.4498 -0.4498 -0.2805 -0.2805 -0.2472 -0.2472 -0.1872 -0.1872 -0.1392 -0.1392 0.0888 0.0888 0.1390 0.1390 0.1784 0.1784 0.3265 0.3265 0.3561 0.3561 0.4079 0.4079 1.7482 1.7482 1.8107 1.8107 1.9073 1.9073 1.9554 1.9554 2.3160 2.3160 2.3670 2.3670 6.3316 6.3316 6.5316 6.5316 6.6094 6.6094 6.9103 6.9103 7.7183 7.7183 8.1360 8.1360 8.2132 8.2132 8.4500 8.4500 8.7344 8.7345 8.9092 8.9092 9.0806 9.0806 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 = 0.3333-0.6133-0.4271 ( 12132 PWs) bands (ev): -19.8441 -19.8441 -19.8075 -19.8075 -17.9933 -17.9933 -17.9782 -17.9782 -17.9545 -17.9545 -17.9171 -17.9171 -17.8653 -17.8653 -17.8649 -17.8649 -16.7996 -16.7996 -16.7577 -16.7577 -16.7235 -16.7235 -16.6886 -16.6886 -8.7383 -8.7383 -8.7190 -8.7190 -8.6360 -8.6360 -8.6078 -8.6078 -8.5642 -8.5642 -8.5471 -8.5471 -5.2352 -5.2352 -5.1810 -5.1810 -5.1371 -5.1371 -5.1097 -5.1097 -5.1012 -5.1012 -5.0825 -5.0825 -4.5077 -4.5077 -4.4228 -4.4228 -2.9161 -2.9161 -2.8327 -2.8327 -2.7856 -2.7856 -2.6965 -2.6965 -2.6159 -2.6159 -2.5914 -2.5914 -1.5293 -1.5293 -1.3686 -1.3686 -1.3002 -1.3002 -1.2015 -1.2015 -0.9366 -0.9366 -0.7993 -0.7993 -0.5757 -0.5757 -0.5240 -0.5240 -0.2615 -0.2615 -0.2296 -0.2296 -0.1570 -0.1570 -0.1139 -0.1139 0.0814 0.0814 0.0992 0.0992 0.1820 0.1820 0.3156 0.3156 0.3698 0.3698 0.4200 0.4200 1.7457 1.7457 1.8195 1.8195 1.9174 1.9174 1.9463 1.9463 2.3675 2.3675 2.3884 2.3884 6.3279 6.3279 6.4529 6.4529 6.6897 6.6897 6.7879 6.7879 7.8330 7.8330 8.0500 8.0500 8.2309 8.2309 8.5365 8.5365 8.7874 8.7874 8.8268 8.8269 9.1999 9.2000 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 5.6656 ev ! total energy = -501.72709624 Ry Harris-Foulkes estimate = -501.72709624 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -389.99484455 Ry hartree contribution = 246.12803800 Ry xc contribution = -125.68506214 Ry ewald contribution = -232.17522755 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file P2O3.save init_run : 5.35s CPU 5.49s WALL ( 1 calls) electrons : 303.30s CPU 305.78s WALL ( 1 calls) Called by init_run: wfcinit : 4.85s CPU 4.92s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 263.71s CPU 265.80s WALL ( 18 calls) sum_band : 36.73s CPU 37.07s WALL ( 18 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.22s CPU 0.22s WALL ( 19 calls) newd : 2.40s CPU 2.43s WALL ( 19 calls) mix_rho : 0.18s CPU 0.18s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.43s WALL ( 740 calls) cegterg : 257.15s CPU 259.02s WALL ( 360 calls) Called by sum_band: sum_band:bec : 4.12s CPU 4.07s WALL ( 360 calls) addusdens : 1.17s CPU 1.16s WALL ( 18 calls) Called by *egterg: h_psi : 152.84s CPU 154.74s WALL ( 1593 calls) s_psi : 14.93s CPU 14.92s WALL ( 1593 calls) g_psi : 0.20s CPU 0.18s WALL ( 1213 calls) cdiaghg : 67.24s CPU 67.47s WALL ( 1573 calls) cegterg:over : 10.61s CPU 10.63s WALL ( 1213 calls) cegterg:upda : 6.74s CPU 6.76s WALL ( 1213 calls) cegterg:last : 2.46s CPU 2.49s WALL ( 360 calls) cdiaghg:chol : 2.62s CPU 2.67s WALL ( 1573 calls) cdiaghg:inve : 2.09s CPU 2.14s WALL ( 1573 calls) cdiaghg:para : 4.69s CPU 4.71s WALL ( 3146 calls) Called by h_psi: h_psi:vloc : 125.48s CPU 127.17s WALL ( 1593 calls) h_psi:vnl : 27.12s CPU 27.31s WALL ( 1593 calls) add_vuspsi : 13.39s CPU 13.51s WALL ( 1593 calls) General routines calbec : 18.74s CPU 18.87s WALL ( 1953 calls) fft : 0.67s CPU 0.67s WALL ( 573 calls) ffts : 0.08s CPU 0.07s WALL ( 148 calls) fftw : 143.73s CPU 145.62s WALL ( 616972 calls) interpolate : 0.26s CPU 0.26s WALL ( 148 calls) Parallel routines fft_scatter : 104.64s CPU 105.51s WALL ( 617693 calls) PWSCF : 5m18.59s CPU 5m22.93s WALL This run was terminated on: 8:38:30 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=