Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:54 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 24 6 2327 1020 150 Max 42 25 7 2336 1042 159 Sum 2995 1741 493 167773 74095 11149 bravais-lattice index = 14 lattice parameter (alat) = 10.4782 a.u. unit-cell volume = 1704.5335 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 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)= 10.478153 celldm(2)= 1.060976 celldm(3)= 1.396516 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.060976 0.000000 ) a(3) = ( 0.000000 0.000000 1.396516 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.942528 -0.000000 ) b(3) = ( 0.000000 0.000000 0.716068 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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) I 7.00 126.90450 I( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 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 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6982578 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5304880 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6982578 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5304880 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 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 0.2386893), wk = 0.0416667 k( 3) = ( 0.0000000 0.2356321 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2356321 0.2386893), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4712642 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4712642 0.2386893), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2386893), wk = 0.0833333 k( 9) = ( 0.2500000 0.2356321 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2356321 0.2386893), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4712642 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4712642 0.2386893), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2386893), wk = 0.0416667 k( 15) = ( -0.5000000 0.2356321 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2356321 0.2386893), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4712642 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4712642 0.2386893), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 167773 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 74095 G-vectors FFT dimensions: ( 45, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 272, 124) NL pseudopotentials 0.65 Mb ( 136, 312) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2332) G-vector shells 0.01 Mb ( 1158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 272, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.18 Mb ( 312, 2, 124) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.99963, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 17.4 secs total energy = -522.10956960 Ry Harris-Foulkes estimate = -527.48209605 Ry estimated scf accuracy < 7.01045502 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-03, avg # of iterations = 3.0 total cpu time spent up to now is 29.7 secs total energy = -523.62433578 Ry Harris-Foulkes estimate = -528.80777704 Ry estimated scf accuracy < 11.51904544 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-03, avg # of iterations = 2.3 total cpu time spent up to now is 38.0 secs total energy = -524.71155833 Ry Harris-Foulkes estimate = -524.96845221 Ry estimated scf accuracy < 1.06138013 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.0 total cpu time spent up to now is 51.3 secs total energy = -525.82615953 Ry Harris-Foulkes estimate = -525.95035174 Ry estimated scf accuracy < 0.30795723 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.1 total cpu time spent up to now is 58.8 secs total energy = -525.84297727 Ry Harris-Foulkes estimate = -525.85607406 Ry estimated scf accuracy < 0.04211712 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-05, avg # of iterations = 4.1 total cpu time spent up to now is 71.7 secs total energy = -525.87190822 Ry Harris-Foulkes estimate = -525.87520416 Ry estimated scf accuracy < 0.00838987 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-06, avg # of iterations = 1.4 total cpu time spent up to now is 80.0 secs total energy = -525.87245327 Ry Harris-Foulkes estimate = -525.87286434 Ry estimated scf accuracy < 0.00078251 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-07, avg # of iterations = 4.5 total cpu time spent up to now is 95.0 secs total energy = -525.87337300 Ry Harris-Foulkes estimate = -525.87387283 Ry estimated scf accuracy < 0.00188928 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 102.5 secs total energy = -525.87320223 Ry Harris-Foulkes estimate = -525.87344076 Ry estimated scf accuracy < 0.00065353 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 3.0 total cpu time spent up to now is 112.7 secs total energy = -525.87340863 Ry Harris-Foulkes estimate = -525.87342005 Ry estimated scf accuracy < 0.00005566 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 121.5 secs total energy = -525.87340676 Ry Harris-Foulkes estimate = -525.87341465 Ry estimated scf accuracy < 0.00002128 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 131.3 secs total energy = -525.87341079 Ry Harris-Foulkes estimate = -525.87341155 Ry estimated scf accuracy < 0.00000208 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 3.1 total cpu time spent up to now is 141.3 secs total energy = -525.87341156 Ry Harris-Foulkes estimate = -525.87341161 Ry estimated scf accuracy < 0.00000021 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 3.4 total cpu time spent up to now is 152.0 secs total energy = -525.87341157 Ry Harris-Foulkes estimate = -525.87341161 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-11, avg # of iterations = 3.6 total cpu time spent up to now is 163.2 secs total energy = -525.87341160 Ry Harris-Foulkes estimate = -525.87341160 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 2.6 total cpu time spent up to now is 172.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9257 PWs) bands (ev): -16.8827 -16.8827 -16.4516 -16.4516 -16.2220 -16.2220 -16.1873 -16.1873 -14.4845 -14.4845 -14.4081 -14.4081 -14.3708 -14.3708 -14.3555 -14.3555 -13.6297 -13.6297 -13.4434 -13.4434 -13.4156 -13.4156 -13.2581 -13.2581 -7.5419 -7.5419 -7.4124 -7.4124 -7.2324 -7.2324 -6.4514 -6.4514 -3.5337 -3.5337 -3.3641 -3.3641 -2.6126 -2.6126 -1.8718 -1.8718 -1.7301 -1.7301 -1.6606 -1.6606 -1.5098 -1.5098 -1.1257 -1.1257 -1.0764 -1.0764 -0.8656 -0.8656 -0.5862 -0.5862 -0.2180 -0.2180 -0.0727 -0.0727 0.5255 0.5255 0.7459 0.7459 0.8125 0.8125 1.6271 1.6271 1.7261 1.7261 1.8316 1.8316 2.0665 2.0665 2.1214 2.1214 2.2126 2.2126 2.2756 2.2756 2.3495 2.3495 2.4923 2.4923 2.6401 2.6401 2.7976 2.7976 2.9074 2.9074 2.9793 2.9793 3.2046 3.2046 3.3011 3.3011 3.3784 3.3784 3.4681 3.4681 3.5126 3.5126 3.6131 3.6131 3.7169 3.7169 6.9682 6.9682 7.2657 7.2657 7.7694 7.7694 8.8900 8.8900 9.0911 9.0911 9.3914 9.3914 9.6469 9.6469 9.8910 9.8910 10.1636 10.1636 10.3200 10.3200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2387 ( 9300 PWs) bands (ev): -16.8015 -16.8009 -16.6015 -16.6001 -16.1780 -16.1750 -16.1743 -16.1725 -14.4622 -14.4557 -14.4101 -14.4001 -14.3937 -14.3872 -14.3682 -14.3562 -13.5943 -13.5865 -13.4905 -13.4797 -13.3787 -13.3752 -13.2882 -13.2852 -7.5548 -7.5475 -7.5259 -7.5174 -6.9584 -6.9562 -6.6013 -6.6001 -3.5163 -3.4898 -3.4323 -3.4080 -2.5195 -2.5170 -2.1847 -2.1715 -1.7542 -1.7532 -1.6276 -1.5741 -1.4455 -1.4050 -1.2633 -1.1200 -1.0526 -1.0286 -0.8256 -0.8178 -0.6565 -0.5828 -0.3346 -0.2621 0.0365 0.1461 0.3837 0.5802 0.7000 0.7533 0.7838 0.7940 1.7029 1.7076 1.7107 1.7244 1.9875 1.9877 1.9962 2.0058 2.1351 2.1511 2.2699 2.2708 2.4423 2.4624 2.5579 2.5635 2.6176 2.6308 2.6577 2.6749 2.7684 2.7701 2.8047 2.8069 3.0157 3.0235 3.0958 3.0992 3.1004 3.1042 3.1618 3.1760 3.3581 3.3783 3.4320 3.4506 3.6610 3.6834 3.7488 3.7675 7.1223 7.2607 7.3686 7.4070 7.9058 7.9818 8.3567 8.5048 9.1363 9.1815 9.2475 9.2895 9.6438 9.7434 9.7825 9.7928 9.9705 10.1168 10.2334 10.2885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2356-0.0000 ( 9286 PWs) bands (ev): -16.7899 -16.7895 -16.4041 -16.4024 -16.2976 -16.2969 -16.2385 -16.2366 -14.5254 -14.5109 -14.4439 -14.4336 -14.4180 -14.4091 -14.4008 -14.3950 -13.5908 -13.5644 -13.4942 -13.4608 -13.3395 -13.3387 -13.2531 -13.2440 -7.5736 -7.5730 -7.3088 -7.3073 -7.1494 -7.1353 -6.5284 -6.5198 -3.4072 -3.3978 -3.3068 -3.3053 -2.6378 -2.6088 -2.2687 -2.2552 -1.8833 -1.7339 -1.5891 -1.5054 -1.4790 -1.3618 -1.2006 -1.1505 -0.9625 -0.9516 -0.9018 -0.7807 -0.5193 -0.5028 -0.0929 -0.0493 -0.0169 0.1020 0.4620 0.4633 0.5624 0.6502 0.7330 0.7487 1.4678 1.4727 1.5458 1.5491 1.7133 1.7268 1.8434 1.8799 2.2493 2.2503 2.3486 2.3497 2.3590 2.3638 2.4658 2.4695 2.4886 2.4891 2.5631 2.5708 2.8393 2.8413 2.9070 2.9072 2.9744 2.9763 3.2246 3.2289 3.3270 3.3310 3.3395 3.3462 3.3983 3.4032 3.5020 3.5144 3.5682 3.6053 3.6308 3.6413 7.0858 7.2731 7.4687 7.7526 7.9229 8.0360 8.4625 8.5044 8.8133 8.9496 9.4478 9.5286 9.6028 9.6599 9.7796 9.8378 9.9211 9.9304 10.0558 10.1622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2356 0.2387 ( 9282 PWs) bands (ev): -16.7143 -16.7137 -16.5328 -16.5315 -16.2688 -16.2667 -16.2284 -16.2256 -14.5071 -14.4952 -14.4674 -14.4577 -14.4115 -14.4035 -14.3920 -14.3844 -13.5494 -13.5348 -13.4816 -13.4676 -13.3424 -13.3396 -13.2799 -13.2774 -7.5394 -7.5361 -7.4320 -7.4255 -6.9316 -6.9289 -6.6488 -6.6426 -3.4024 -3.3692 -3.3530 -3.3254 -2.5464 -2.5311 -2.3445 -2.3207 -1.8427 -1.8136 -1.7582 -1.6851 -1.4456 -1.3288 -1.2417 -1.1509 -0.9756 -0.9647 -0.7452 -0.7315 -0.5330 -0.4596 -0.2619 -0.1498 -0.0557 0.0768 0.2695 0.3638 0.6247 0.7110 0.8364 0.9429 1.5846 1.5931 1.7254 1.7309 1.8863 1.8932 2.0662 2.0820 2.1481 2.1569 2.2702 2.2722 2.3954 2.4015 2.4681 2.4816 2.5466 2.5616 2.5906 2.6088 2.7813 2.7879 2.8659 2.8697 2.9720 2.9802 3.0027 3.0096 3.2620 3.2779 3.3117 3.3238 3.3305 3.3425 3.4458 3.4481 3.6150 3.6298 3.6571 3.6724 7.2567 7.4762 7.5762 7.6883 8.0411 8.2430 8.2888 8.3743 8.8871 8.9581 9.1804 9.2709 9.4502 9.5468 9.6523 9.7065 9.9456 10.0188 10.0907 10.1817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4713 0.0000 ( 9256 PWs) bands (ev): -16.5529 -16.5529 -16.5521 -16.5521 -16.3050 -16.3050 -16.3023 -16.3023 -14.5196 -14.5196 -14.5018 -14.5018 -14.4537 -14.4537 -14.4344 -14.4344 -13.5259 -13.5259 -13.4888 -13.4888 -13.2706 -13.2706 -13.2610 -13.2610 -7.4660 -7.4660 -7.4635 -7.4635 -6.7693 -6.7693 -6.7535 -6.7535 -3.0504 -3.0504 -3.0413 -3.0413 -2.9296 -2.9296 -2.8838 -2.8838 -1.6243 -1.6243 -1.6063 -1.6063 -1.3068 -1.3068 -1.2228 -1.2228 -0.7838 -0.7838 -0.6273 -0.6273 -0.3185 -0.3185 -0.2619 -0.2619 -0.0052 -0.0052 0.0914 0.0914 0.8531 0.8531 0.9681 0.9681 1.3269 1.3269 1.3277 1.3277 1.5871 1.5871 1.5887 1.5887 2.3244 2.3244 2.3245 2.3245 2.4107 2.4107 2.4143 2.4143 2.6982 2.6982 2.6999 2.6999 2.8255 2.8255 2.8274 2.8274 3.1369 3.1369 3.1371 3.1371 3.3128 3.3128 3.3355 3.3355 3.3587 3.3587 3.3707 3.3707 3.5780 3.5780 3.5903 3.5903 7.7241 7.7241 7.8396 7.8396 8.1843 8.1843 8.3408 8.3408 8.7099 8.7099 8.7688 8.7688 9.7130 9.7130 9.7161 9.7161 9.9983 9.9983 10.0172 10.0172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4713 0.2387 ( 9296 PWs) bands (ev): -16.4962 -16.4962 -16.4947 -16.4947 -16.3719 -16.3719 -16.3695 -16.3695 -14.5216 -14.5216 -14.5151 -14.5151 -14.4302 -14.4302 -14.4228 -14.4228 -13.4944 -13.4944 -13.4729 -13.4729 -13.2923 -13.2923 -13.2840 -13.2840 -7.4443 -7.4443 -7.4422 -7.4422 -6.7866 -6.7866 -6.7781 -6.7781 -3.0204 -3.0204 -3.0077 -3.0077 -2.9368 -2.9368 -2.9052 -2.9052 -1.6409 -1.6409 -1.5742 -1.5742 -1.4406 -1.4406 -1.3591 -1.3591 -0.7475 -0.7475 -0.6702 -0.6702 -0.4075 -0.4075 -0.3697 -0.3697 0.1939 0.1939 0.2612 0.2612 0.6366 0.6366 0.7330 0.7330 1.5986 1.5986 1.6066 1.6066 1.9204 1.9204 1.9323 1.9323 2.2471 2.2471 2.2591 2.2591 2.3980 2.3980 2.4046 2.4046 2.4720 2.4720 2.4904 2.4904 2.8108 2.8108 2.8120 2.8120 3.1515 3.1515 3.1545 3.1545 3.2833 3.2833 3.2896 3.2896 3.4400 3.4400 3.4551 3.4551 3.4985 3.4985 3.5080 3.5080 7.7375 7.7375 7.7933 7.7933 8.2701 8.2701 8.4504 8.4504 8.6757 8.6757 8.9248 8.9248 9.3428 9.3428 9.5067 9.5067 9.9985 9.9985 10.0465 10.0465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9265 PWs) bands (ev): -16.8186 -16.8184 -16.5099 -16.5092 -16.2154 -16.2148 -16.1950 -16.1937 -14.4758 -14.4736 -14.4258 -14.4243 -14.3675 -14.3657 -14.3592 -14.3558 -13.6039 -13.5946 -13.4700 -13.4614 -13.4163 -13.4006 -13.3035 -13.2875 -7.5097 -7.5088 -7.4441 -7.4380 -7.1565 -7.1563 -6.5884 -6.5862 -3.4875 -3.4865 -3.3733 -3.3534 -2.6140 -2.5153 -2.0080 -1.9145 -1.7742 -1.7330 -1.6032 -1.5443 -1.4158 -1.3905 -1.2222 -1.2123 -1.0601 -1.0319 -0.9743 -0.8824 -0.4902 -0.4641 -0.3143 -0.2654 0.1469 0.2357 0.4375 0.4512 0.5713 0.5915 0.8657 0.9327 1.6000 1.6131 1.6531 1.6574 1.8268 1.8318 2.0070 2.0073 2.1791 2.1811 2.2679 2.2785 2.3134 2.3156 2.4843 2.4884 2.5482 2.5628 2.7336 2.7399 2.7923 2.7928 2.8957 2.9089 2.9604 2.9675 3.0263 3.0284 3.2835 3.2925 3.3428 3.3430 3.4137 3.4210 3.4327 3.4369 3.5780 3.5874 3.7329 3.7605 7.0336 7.1158 7.2448 7.3365 8.0685 8.1899 8.6777 8.8733 8.9614 8.9910 9.2607 9.2967 9.3928 9.5344 9.6672 9.8456 9.9788 9.9935 10.2765 10.2824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2387 ( 9284 PWs) bands (ev): -16.7500 -16.7495 -16.5963 -16.5952 -16.2170 -16.2161 -16.1874 -16.1872 -14.4537 -14.4480 -14.4140 -14.4084 -14.3954 -14.3891 -14.3714 -14.3653 -13.5626 -13.5565 -13.4720 -13.4591 -13.4084 -13.4051 -13.3279 -13.3190 -7.5138 -7.5108 -7.4666 -7.4622 -7.0068 -7.0021 -6.7234 -6.7206 -3.4599 -3.4518 -3.3984 -3.3836 -2.4636 -2.4206 -2.1459 -2.0906 -1.7187 -1.7136 -1.5932 -1.5508 -1.4288 -1.4247 -1.2803 -1.2676 -1.2229 -1.0939 -0.7905 -0.7483 -0.6411 -0.5952 -0.4244 -0.3001 0.1623 0.2853 0.3211 0.4656 0.6337 0.6761 0.8342 0.8788 1.7056 1.7094 1.7422 1.7523 1.9677 1.9754 2.0108 2.0127 2.2835 2.2889 2.3543 2.3686 2.4449 2.4484 2.5217 2.5282 2.5658 2.5848 2.7341 2.7421 2.7946 2.8004 2.8956 2.8988 2.9651 2.9751 3.0245 3.0394 3.1372 3.1427 3.1993 3.2117 3.2848 3.2915 3.3804 3.3890 3.5953 3.6171 3.6987 3.7250 7.2218 7.3095 7.4033 7.4551 8.1094 8.1395 8.3310 8.4515 9.0092 9.0130 9.1398 9.1868 9.3942 9.6100 9.7073 9.7779 10.0330 10.0507 10.2822 10.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2356-0.0000 ( 9276 PWs) bands (ev): -16.7352 -16.7347 -16.4691 -16.4675 -16.2712 -16.2697 -16.2373 -16.2355 -14.5277 -14.5174 -14.4670 -14.4628 -14.4097 -14.4026 -14.3925 -14.3909 -13.5644 -13.5436 -13.4844 -13.4590 -13.3654 -13.3562 -13.2907 -13.2772 -7.5097 -7.5066 -7.3416 -7.3358 -7.0880 -7.0835 -6.6463 -6.6375 -3.3728 -3.3570 -3.3046 -3.2911 -2.6191 -2.5495 -2.3129 -2.2888 -1.8518 -1.7194 -1.5536 -1.4715 -1.4462 -1.3884 -1.2329 -1.1836 -1.0781 -1.0047 -0.8294 -0.7556 -0.5389 -0.4100 -0.3056 -0.2108 0.2422 0.3592 0.4196 0.4693 0.4785 0.5278 0.7644 0.8239 1.3807 1.3867 1.6711 1.6801 1.8518 1.8658 1.9938 2.0165 2.2116 2.2173 2.2721 2.2754 2.3529 2.3576 2.4149 2.4284 2.5505 2.5565 2.6941 2.7019 2.7921 2.7947 2.9501 2.9565 2.9945 3.0009 3.2079 3.2114 3.2175 3.2218 3.2648 3.2721 3.4043 3.4065 3.5001 3.5062 3.5116 3.5275 3.6093 3.6209 7.2006 7.3560 7.3753 7.6162 8.1453 8.3065 8.3684 8.4983 8.6191 8.7512 9.2764 9.4576 9.5095 9.6098 9.7394 9.7948 9.8647 9.9179 10.2493 10.2750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2356 0.2387 ( 9278 PWs) bands (ev): -16.6708 -16.6701 -16.5324 -16.5311 -16.2815 -16.2801 -16.2415 -16.2397 -14.5049 -14.4945 -14.4691 -14.4598 -14.4204 -14.4145 -14.4044 -14.3987 -13.5227 -13.5115 -13.4623 -13.4501 -13.3709 -13.3692 -13.3161 -13.3089 -7.4688 -7.4639 -7.3764 -7.3695 -6.9874 -6.9843 -6.7610 -6.7543 -3.3585 -3.3422 -3.3220 -3.3035 -2.5229 -2.4890 -2.3690 -2.3409 -1.7802 -1.7370 -1.6587 -1.5879 -1.3988 -1.3195 -1.2666 -1.1819 -1.1123 -1.0811 -0.7605 -0.7422 -0.6177 -0.5226 -0.4112 -0.3988 0.1765 0.2517 0.3256 0.3899 0.6321 0.6941 0.8085 0.8748 1.6592 1.6704 1.7705 1.7769 2.0104 2.0196 2.0670 2.0796 2.1788 2.1859 2.3349 2.3398 2.3754 2.3815 2.5115 2.5147 2.5612 2.5683 2.6454 2.6520 2.7628 2.7661 2.8669 2.8714 2.9792 2.9840 3.0852 3.0940 3.1837 3.1904 3.2585 3.2628 3.3299 3.3343 3.3981 3.4003 3.5400 3.5552 3.6130 3.6284 7.3634 7.5178 7.5586 7.6597 8.1373 8.1999 8.2876 8.4060 8.7749 8.8188 9.0632 9.1660 9.3554 9.4701 9.6275 9.7321 9.9352 10.0429 10.1843 10.2641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4713 0.0000 ( 9276 PWs) bands (ev): -16.5359 -16.5359 -16.5352 -16.5352 -16.3074 -16.3074 -16.3054 -16.3054 -14.5375 -14.5375 -14.5292 -14.5292 -14.4403 -14.4403 -14.4301 -14.4301 -13.5074 -13.5074 -13.4766 -13.4766 -13.3039 -13.3039 -13.2924 -13.2924 -7.4055 -7.4055 -7.4001 -7.4001 -6.8296 -6.8296 -6.8164 -6.8164 -3.0308 -3.0308 -3.0145 -3.0145 -2.9048 -2.9048 -2.8716 -2.8716 -1.6645 -1.6645 -1.5978 -1.5978 -1.2884 -1.2884 -1.1454 -1.1454 -1.0038 -1.0038 -0.8401 -0.8401 -0.3305 -0.3305 -0.1923 -0.1923 0.1971 0.1971 0.2880 0.2880 0.6335 0.6335 0.7317 0.7317 1.5089 1.5089 1.5187 1.5187 1.7743 1.7743 1.7955 1.7955 2.3188 2.3188 2.3257 2.3257 2.3939 2.3939 2.3978 2.3978 2.5969 2.5969 2.6008 2.6008 2.8998 2.8998 2.9062 2.9062 3.1407 3.1407 3.1484 3.1484 3.2462 3.2462 3.2669 3.2669 3.3775 3.3775 3.3880 3.3880 3.5399 3.5399 3.5486 3.5486 7.6693 7.6693 7.8003 7.8003 7.9308 7.9308 8.2162 8.2162 8.7100 8.7100 9.0620 9.0620 9.5880 9.5880 9.7517 9.7517 9.9589 9.9589 10.1731 10.1731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4713 0.2387 ( 9274 PWs) bands (ev): -16.4829 -16.4829 -16.4817 -16.4817 -16.3685 -16.3685 -16.3667 -16.3667 -14.5248 -14.5248 -14.5197 -14.5197 -14.4466 -14.4466 -14.4406 -14.4406 -13.4739 -13.4739 -13.4551 -13.4551 -13.3234 -13.3234 -13.3139 -13.3139 -7.3615 -7.3615 -7.3575 -7.3575 -6.8743 -6.8743 -6.8667 -6.8667 -3.0033 -3.0033 -2.9894 -2.9894 -2.9264 -2.9264 -2.9026 -2.9026 -1.6110 -1.6110 -1.5246 -1.5246 -1.4114 -1.4114 -1.2839 -1.2839 -0.8915 -0.8915 -0.7652 -0.7652 -0.5391 -0.5391 -0.4562 -0.4562 0.3336 0.3336 0.3808 0.3808 0.5994 0.5994 0.6685 0.6685 1.7078 1.7078 1.7236 1.7236 2.0264 2.0264 2.0375 2.0375 2.2039 2.2039 2.2178 2.2178 2.4140 2.4140 2.4226 2.4226 2.6340 2.6340 2.6432 2.6432 2.7663 2.7663 2.7731 2.7731 3.0741 3.0741 3.0832 3.0832 3.2858 3.2858 3.2965 3.2965 3.3796 3.3796 3.3909 3.3909 3.4665 3.4665 3.4754 3.4754 7.7245 7.7245 7.8318 7.8318 8.1303 8.1303 8.2557 8.2557 8.7347 8.7347 8.9949 8.9949 9.2837 9.2837 9.4733 9.4733 9.9915 9.9915 10.1976 10.1976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9234 PWs) bands (ev): -16.6624 -16.6624 -16.6619 -16.6619 -16.2041 -16.2041 -16.2029 -16.2029 -14.4535 -14.4535 -14.4508 -14.4508 -14.3642 -14.3642 -14.3604 -14.3604 -13.5355 -13.5355 -13.5210 -13.5210 -13.3793 -13.3793 -13.3550 -13.3550 -7.4840 -7.4840 -7.4786 -7.4786 -6.8935 -6.8935 -6.8918 -6.8918 -3.4148 -3.4148 -3.3953 -3.3953 -2.4053 -2.4053 -2.2853 -2.2853 -1.5633 -1.5633 -1.5479 -1.5479 -1.3155 -1.3155 -1.2764 -1.2764 -0.9449 -0.9449 -0.9305 -0.9305 -0.4472 -0.4472 -0.4334 -0.4334 0.3393 0.3393 0.3592 0.3592 0.7546 0.7546 0.8007 0.8007 1.4852 1.4852 1.4947 1.4947 2.0422 2.0422 2.0487 2.0487 2.1710 2.1710 2.1807 2.1807 2.4609 2.4609 2.4749 2.4749 2.6794 2.6794 2.6906 2.6906 2.8396 2.8396 2.8415 2.8415 3.1302 3.1302 3.1353 3.1353 3.1745 3.1745 3.1820 3.1820 3.3905 3.3905 3.3948 3.3948 3.5848 3.5848 3.6140 3.6140 7.2193 7.2193 7.3429 7.3429 8.6310 8.6310 8.6619 8.6619 8.8050 8.8050 8.8745 8.8745 9.4536 9.4536 9.6001 9.6001 10.0941 10.0941 10.1145 10.1145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2387 ( 9286 PWs) bands (ev): -16.6434 -16.6434 -16.6431 -16.6431 -16.2305 -16.2305 -16.2299 -16.2299 -14.4334 -14.4334 -14.4304 -14.4304 -14.3841 -14.3841 -14.3806 -14.3806 -13.4928 -13.4928 -13.4750 -13.4750 -13.4128 -13.4128 -13.3905 -13.3905 -7.4389 -7.4389 -7.4353 -7.4353 -6.9501 -6.9501 -6.9479 -6.9479 -3.3951 -3.3951 -3.3827 -3.3827 -2.2666 -2.2666 -2.1829 -2.1829 -1.6197 -1.6197 -1.6108 -1.6108 -1.4034 -1.4034 -1.3763 -1.3763 -1.0620 -1.0620 -0.9499 -0.9499 -0.5584 -0.5584 -0.4725 -0.4725 0.3794 0.3794 0.4068 0.4068 0.6893 0.6893 0.7289 0.7289 1.7380 1.7380 1.7447 1.7447 2.1320 2.1320 2.1419 2.1419 2.2418 2.2418 2.2549 2.2549 2.4345 2.4345 2.4446 2.4446 2.7245 2.7245 2.7372 2.7372 2.8454 2.8454 2.8519 2.8519 3.0138 3.0138 3.0213 3.0213 3.1755 3.1755 3.1847 3.1847 3.2892 3.2892 3.2971 3.2971 3.6014 3.6014 3.6166 3.6166 7.3513 7.3513 7.4275 7.4275 8.4714 8.4714 8.5184 8.5184 8.6968 8.6968 8.7655 8.7655 9.5075 9.5075 9.6996 9.6996 10.1009 10.1009 10.2355 10.2355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2356 0.0000 ( 9242 PWs) bands (ev): -16.6036 -16.6036 -16.6025 -16.6025 -16.2441 -16.2441 -16.2424 -16.2424 -14.5096 -14.5096 -14.5038 -14.5038 -14.3964 -14.3964 -14.3924 -14.3924 -13.5026 -13.5026 -13.4925 -13.4925 -13.3597 -13.3597 -13.3430 -13.3430 -7.4105 -7.4105 -7.4020 -7.4020 -6.8972 -6.8972 -6.8902 -6.8902 -3.3193 -3.3193 -3.3012 -3.3012 -2.4901 -2.4901 -2.4078 -2.4078 -1.7325 -1.7325 -1.6224 -1.6224 -1.2670 -1.2670 -1.1852 -1.1852 -1.0499 -1.0499 -0.8652 -0.8652 -0.4945 -0.4945 -0.3575 -0.3575 0.3316 0.3316 0.3964 0.3964 0.6927 0.6927 0.7932 0.7932 1.5232 1.5232 1.5289 1.5289 2.0298 2.0298 2.0378 2.0378 2.2002 2.2002 2.2115 2.2115 2.4537 2.4537 2.4608 2.4608 2.6667 2.6667 2.6699 2.6699 2.8047 2.8047 2.8180 2.8180 3.0866 3.0866 3.0993 3.0993 3.3100 3.3100 3.3186 3.3186 3.3943 3.3943 3.4031 3.4031 3.4670 3.4670 3.4892 3.4892 7.3448 7.3448 7.4911 7.4911 8.2472 8.2472 8.3720 8.3720 8.8253 8.8253 9.0863 9.0863 9.4736 9.4736 9.6646 9.6646 10.0674 10.0674 10.1690 10.1690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2356 0.2387 ( 9260 PWs) bands (ev): -16.5799 -16.5799 -16.5788 -16.5788 -16.2745 -16.2745 -16.2731 -16.2731 -14.4867 -14.4867 -14.4790 -14.4790 -14.4235 -14.4235 -14.4177 -14.4177 -13.4625 -13.4625 -13.4496 -13.4496 -13.3892 -13.3892 -13.3738 -13.3738 -7.3464 -7.3464 -7.3377 -7.3377 -6.9720 -6.9720 -6.9653 -6.9653 -3.3095 -3.3095 -3.2956 -3.2956 -2.4451 -2.4451 -2.3975 -2.3975 -1.6565 -1.6565 -1.5800 -1.5800 -1.2847 -1.2847 -1.2479 -1.2479 -1.0997 -1.0997 -0.9889 -0.9889 -0.5910 -0.5910 -0.5303 -0.5303 0.4158 0.4158 0.4418 0.4418 0.6410 0.6410 0.7135 0.7135 1.7831 1.7831 1.7974 1.7974 2.1443 2.1443 2.1559 2.1559 2.2236 2.2236 2.2358 2.2358 2.4226 2.4226 2.4315 2.4315 2.6802 2.6802 2.6900 2.6900 2.8410 2.8410 2.8509 2.8509 3.0018 3.0018 3.0146 3.0146 3.1843 3.1843 3.1975 3.1975 3.3394 3.3394 3.3442 3.3442 3.5172 3.5172 3.5298 3.5298 7.5030 7.5030 7.5907 7.5907 8.2615 8.2615 8.3871 8.3871 8.6718 8.6718 8.8741 8.8741 9.3604 9.3604 9.5893 9.5893 10.1418 10.1418 10.2379 10.2379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4713 0.0000 ( 9260 PWs) bands (ev): -16.5175 -16.5175 -16.5175 -16.5175 -16.3102 -16.3102 -16.3102 -16.3102 -14.5539 -14.5539 -14.5539 -14.5539 -14.4285 -14.4285 -14.4285 -14.4285 -13.4685 -13.4685 -13.4685 -13.4685 -13.3386 -13.3386 -13.3386 -13.3386 -7.3264 -7.3264 -7.3264 -7.3264 -6.8986 -6.8986 -6.8986 -6.8986 -2.9998 -2.9998 -2.9998 -2.9998 -2.8702 -2.8702 -2.8702 -2.8702 -1.6440 -1.6440 -1.6440 -1.6440 -1.2415 -1.2415 -1.2415 -1.2415 -0.9745 -0.9745 -0.9745 -0.9745 -0.3102 -0.3102 -0.3102 -0.3102 0.3207 0.3207 0.3207 0.3207 0.6472 0.6472 0.6472 0.6472 1.7463 1.7463 1.7463 1.7463 1.8949 1.8949 1.8949 1.8949 2.2283 2.2283 2.2283 2.2283 2.4220 2.4220 2.4220 2.4220 2.5775 2.5775 2.5775 2.5775 2.9023 2.9023 2.9023 2.9023 3.1456 3.1456 3.1456 3.1456 3.2111 3.2111 3.2111 3.2111 3.4035 3.4035 3.4035 3.4035 3.4832 3.4832 3.4832 3.4832 7.6793 7.6793 7.6793 7.6793 7.9345 7.9345 7.9345 7.9345 8.9535 8.9535 8.9535 8.9535 9.6060 9.6060 9.6060 9.6060 10.2813 10.2813 10.2813 10.2813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4713 0.2387 ( 9276 PWs) bands (ev): -16.4686 -16.4686 -16.4683 -16.4683 -16.3652 -16.3652 -16.3648 -16.3648 -14.5259 -14.5259 -14.5257 -14.5257 -14.4615 -14.4615 -14.4612 -14.4612 -13.4317 -13.4317 -13.4302 -13.4302 -13.3636 -13.3636 -13.3630 -13.3630 -7.2242 -7.2242 -7.2242 -7.2242 -7.0101 -7.0101 -7.0100 -7.0100 -2.9822 -2.9822 -2.9736 -2.9736 -2.9194 -2.9194 -2.9033 -2.9033 -1.5096 -1.5096 -1.4956 -1.4956 -1.2920 -1.2920 -1.2685 -1.2685 -0.9806 -0.9806 -0.9687 -0.9687 -0.6202 -0.6202 -0.6192 -0.6192 0.4722 0.4722 0.4819 0.4819 0.6215 0.6215 0.6330 0.6330 1.9328 1.9328 1.9349 1.9349 1.9874 1.9874 1.9895 1.9895 2.2073 2.2073 2.2087 2.2087 2.4101 2.4101 2.4109 2.4109 2.6557 2.6557 2.6654 2.6654 2.8880 2.8880 2.8987 2.8987 3.0256 3.0256 3.0401 3.0401 3.1805 3.1805 3.1877 3.1877 3.3981 3.3981 3.4063 3.4063 3.4092 3.4092 3.4174 3.4174 7.7831 7.7831 7.8584 7.8584 8.0072 8.0072 8.0162 8.0162 8.9003 8.9003 8.9233 8.9233 9.2453 9.2453 9.2923 9.2923 10.2267 10.2267 10.3405 10.3405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.2532 ev ! total energy = -525.87341159 Ry Harris-Foulkes estimate = -525.87341160 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -170.68405545 Ry hartree contribution = 144.06261110 Ry xc contribution = -155.79049714 Ry ewald contribution = -343.46147010 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file HIO3.save init_run : 7.64s CPU 4.06s WALL ( 1 calls) electrons : 263.27s CPU 164.81s WALL ( 1 calls) Called by init_run: wfcinit : 6.20s CPU 3.23s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 219.15s CPU 140.95s WALL ( 16 calls) sum_band : 39.01s CPU 21.06s WALL ( 16 calls) v_of_rho : 0.28s CPU 0.15s WALL ( 17 calls) v_h : 0.05s CPU 0.02s WALL ( 17 calls) v_xc : 0.22s CPU 0.12s WALL ( 17 calls) newd : 4.64s CPU 2.57s WALL ( 17 calls) mix_rho : 0.20s CPU 0.10s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.25s WALL ( 594 calls) cegterg : 214.18s CPU 138.36s WALL ( 288 calls) Called by sum_band: sum_band:bec : 6.20s CPU 3.13s WALL ( 288 calls) addusdens : 1.35s CPU 0.87s WALL ( 16 calls) Called by *egterg: h_psi : 141.37s CPU 84.23s WALL ( 1117 calls) s_psi : 12.79s CPU 7.58s WALL ( 1117 calls) g_psi : 0.18s CPU 0.10s WALL ( 811 calls) cdiaghg : 43.05s CPU 34.24s WALL ( 1099 calls) cegterg:over : 8.00s CPU 6.04s WALL ( 811 calls) cegterg:upda : 6.12s CPU 3.97s WALL ( 811 calls) cegterg:last : 1.42s CPU 1.33s WALL ( 288 calls) cdiaghg:chol : 1.97s CPU 1.58s WALL ( 1099 calls) cdiaghg:inve : 1.26s CPU 1.07s WALL ( 1099 calls) cdiaghg:para : 2.74s CPU 2.33s WALL ( 2198 calls) Called by h_psi: h_psi:vloc : 113.98s CPU 68.08s WALL ( 1117 calls) h_psi:vnl : 27.04s CPU 15.95s WALL ( 1117 calls) add_vuspsi : 14.78s CPU 8.63s WALL ( 1117 calls) General routines calbec : 17.94s CPU 10.20s WALL ( 1405 calls) fft : 0.97s CPU 0.51s WALL ( 511 calls) ffts : 0.10s CPU 0.06s WALL ( 132 calls) fftw : 131.78s CPU 77.55s WALL ( 457400 calls) interpolate : 0.26s CPU 0.14s WALL ( 132 calls) Parallel routines fft_scatter : 91.36s CPU 54.38s WALL ( 458043 calls) PWSCF : 4m36.89s CPU 2m58.85s WALL This run was terminated on: 23:19:53 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=