Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:34:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 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 53 31 8 3056 1339 197 Max 54 32 9 3062 1365 204 Sum 3847 2239 625 220249 97395 14451 bravais-lattice index = 14 lattice parameter (alat) = 12.6517 a.u. unit-cell volume = 2236.7860 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 12.651685 celldm(2)= 1.000000 celldm(3)= 1.287830 celldm(4)= 0.324466 celldm(5)= 0.324466 celldm(6)= 0.360086 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.360086 0.932919 0.000000 ) a(3) = ( 0.417857 0.286619 1.183955 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.385978 -0.259493 ) b(2) = ( 0.000000 1.071904 -0.259493 ) b(3) = ( 0.000000 0.000000 0.844626 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 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 0.2815421), wk = 0.0416667 k( 3) = ( 0.0000000 0.2679761 -0.0648733), wk = 0.0416667 k( 4) = ( 0.0000000 0.2679761 0.2166688), wk = 0.0416667 k( 5) = ( 0.0000000 0.2679761 -0.3464155), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5359522 0.1297467), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5359522 0.4112888), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0964945 -0.0648733), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0964945 0.2166688), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0964945 -0.3464155), wk = 0.0416667 k( 11) = ( 0.2500000 0.1714816 -0.1297467), wk = 0.0416667 k( 12) = ( 0.2500000 0.1714816 0.1517955), wk = 0.0416667 k( 13) = ( 0.2500000 0.1714816 -0.4112888), wk = 0.0416667 k( 14) = ( 0.2500000 -0.6324466 0.0648733), wk = 0.0416667 k( 15) = ( 0.2500000 -0.6324466 0.3464155), wk = 0.0416667 k( 16) = ( 0.2500000 -0.6324466 -0.2166688), wk = 0.0416667 k( 17) = ( 0.2500000 -0.3644706 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.3644706 0.2815421), wk = 0.0416667 k( 19) = ( 0.2500000 -0.3644706 -0.2815421), wk = 0.0416667 k( 20) = ( -0.5000000 0.1929889 0.1297467), wk = 0.0208333 k( 21) = ( -0.5000000 0.1929889 0.4112888), wk = 0.0416667 k( 22) = ( -0.5000000 0.4609650 0.0648733), wk = 0.0416667 k( 23) = ( -0.5000000 0.4609650 0.3464155), wk = 0.0416667 k( 24) = ( -0.5000000 0.4609650 -0.2166688), wk = 0.0416667 k( 25) = ( -0.5000000 -0.3429632 0.2594933), wk = 0.0208333 k( 26) = ( -0.5000000 -0.3429632 0.5410355), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 220249 G-vectors FFT dimensions: ( 75, 75, 96) Smooth grid: 97395 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 344, 96) NL pseudopotentials 0.73 Mb ( 172, 278) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3058) G-vector shells 0.02 Mb ( 2977) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 344, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.81 Mb ( 278, 2, 96) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.96552, renormalised to 80.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 90.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 22.8 secs total energy = -397.73878628 Ry Harris-Foulkes estimate = -399.31559360 Ry estimated scf accuracy < 2.23791640 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 3.2 total cpu time spent up to now is 35.4 secs total energy = -398.24827693 Ry Harris-Foulkes estimate = -399.12310510 Ry estimated scf accuracy < 1.68569939 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 3.0 total cpu time spent up to now is 45.4 secs total energy = -398.59188483 Ry Harris-Foulkes estimate = -398.59658764 Ry estimated scf accuracy < 0.01878991 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.35E-05, avg # of iterations = 10.6 total cpu time spent up to now is 64.4 secs total energy = -398.64434618 Ry Harris-Foulkes estimate = -398.65238434 Ry estimated scf accuracy < 0.02319980 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 3.9 total cpu time spent up to now is 74.2 secs total energy = -398.64398758 Ry Harris-Foulkes estimate = -398.64565119 Ry estimated scf accuracy < 0.00502601 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-06, avg # of iterations = 5.9 total cpu time spent up to now is 87.7 secs total energy = -398.64563322 Ry Harris-Foulkes estimate = -398.64565771 Ry estimated scf accuracy < 0.00014874 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 4.0 total cpu time spent up to now is 98.6 secs total energy = -398.64566224 Ry Harris-Foulkes estimate = -398.64567381 Ry estimated scf accuracy < 0.00004536 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-08, avg # of iterations = 3.0 total cpu time spent up to now is 108.4 secs total energy = -398.64566804 Ry Harris-Foulkes estimate = -398.64566951 Ry estimated scf accuracy < 0.00000563 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 117.9 secs total energy = -398.64566852 Ry Harris-Foulkes estimate = -398.64566892 Ry estimated scf accuracy < 0.00000076 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-10, avg # of iterations = 3.1 total cpu time spent up to now is 129.8 secs total energy = -398.64566891 Ry Harris-Foulkes estimate = -398.64566896 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 2.4 total cpu time spent up to now is 138.5 secs total energy = -398.64566891 Ry Harris-Foulkes estimate = -398.64566892 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 3.8 total cpu time spent up to now is 151.7 secs total energy = -398.64566893 Ry Harris-Foulkes estimate = -398.64566893 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 160.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12159 PWs) bands (ev): -22.9488 -22.9488 -22.9203 -22.9203 -19.2298 -19.2298 -19.2124 -19.2124 -19.2048 -19.2048 -19.1790 -19.1790 -9.6271 -9.6271 -9.5646 -9.5646 -7.8682 -7.8682 -7.7335 -7.7335 -7.6663 -7.6663 -7.5968 -7.5968 -7.3526 -7.3526 -7.3335 -7.3335 -7.1585 -7.1585 -7.1178 -7.1178 -7.0753 -7.0753 -6.9095 -6.9095 -6.8144 -6.8144 -6.8055 -6.8055 -2.2681 -2.2681 -1.8026 -1.8026 -1.7877 -1.7877 -1.7336 -1.7336 -0.5108 -0.5108 -0.2709 -0.2709 -0.0874 -0.0874 0.2646 0.2646 1.6778 1.6778 1.6788 1.6788 1.8084 1.8084 2.3747 2.3747 2.3902 2.3902 2.6183 2.6183 2.6904 2.6904 2.7942 2.7942 3.2354 3.2354 3.4770 3.4770 3.6322 3.6322 3.9809 3.9809 7.6502 7.6502 8.4276 8.4276 8.5811 8.5811 8.7252 8.7252 8.9453 8.9453 9.0093 9.0093 9.0651 9.0651 9.2246 9.2246 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 0.0000 0.0000 0.0000 0.0000 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 0.2815 ( 12171 PWs) bands (ev): -22.9417 -22.9417 -22.9274 -22.9274 -19.2365 -19.2365 -19.2269 -19.2269 -19.1871 -19.1871 -19.1751 -19.1751 -9.6119 -9.6119 -9.5807 -9.5807 -7.8533 -7.8533 -7.7976 -7.7976 -7.6678 -7.6678 -7.6251 -7.6251 -7.2599 -7.2599 -7.2236 -7.2236 -7.1333 -7.1333 -7.1243 -7.1243 -7.0216 -7.0216 -6.9605 -6.9605 -6.9273 -6.9273 -6.8591 -6.8591 -2.1448 -2.1448 -1.9304 -1.9304 -1.7798 -1.7798 -1.7221 -1.7221 -0.3739 -0.3739 -0.2869 -0.2869 -0.0759 -0.0759 0.1363 0.1363 1.7077 1.7077 1.7558 1.7558 1.9889 1.9889 2.3391 2.3391 2.4456 2.4456 2.5130 2.5130 2.6593 2.6593 3.0342 3.0342 3.0817 3.0817 3.3555 3.3555 3.4424 3.4424 3.6915 3.6915 8.3581 8.3581 8.3895 8.3895 8.4934 8.4934 8.6963 8.6963 8.8005 8.8005 8.9024 8.9024 9.1276 9.1276 9.3538 9.3541 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 0.0000 0.0000 0.0000 0.0000 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 0.2680-0.0649 ( 12184 PWs) bands (ev): -22.9486 -22.9486 -22.9203 -22.9203 -19.2330 -19.2330 -19.2092 -19.2092 -19.2027 -19.2027 -19.1812 -19.1812 -9.6291 -9.6291 -9.5730 -9.5730 -7.9074 -7.9074 -7.8518 -7.8518 -7.6638 -7.6638 -7.5871 -7.5871 -7.3674 -7.3674 -7.3203 -7.3203 -7.1470 -7.1470 -7.0881 -7.0881 -7.0154 -7.0154 -6.8768 -6.8768 -6.8143 -6.8143 -6.7330 -6.7330 -2.2224 -2.2224 -1.8420 -1.8420 -1.7535 -1.7535 -1.7389 -1.7389 -0.5418 -0.5418 -0.2687 -0.2687 -0.0738 -0.0738 0.2512 0.2512 1.5551 1.5551 1.7261 1.7261 1.8221 1.8221 2.2870 2.2870 2.3748 2.3748 2.5773 2.5773 2.8105 2.8105 2.9693 2.9693 3.2250 3.2250 3.3720 3.3720 3.5206 3.5206 3.8513 3.8513 8.1871 8.1871 8.2002 8.2002 8.3890 8.3890 8.6484 8.6484 8.8333 8.8333 8.9069 8.9069 9.0206 9.0206 9.2849 9.2850 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 0.0000 0.0000 0.0000 0.0000 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 0.2680 0.2167 ( 12165 PWs) bands (ev): -22.9417 -22.9417 -22.9273 -22.9273 -19.2373 -19.2373 -19.2264 -19.2264 -19.1865 -19.1865 -19.1755 -19.1755 -9.6193 -9.6193 -9.5819 -9.5819 -7.9008 -7.9008 -7.7822 -7.7822 -7.7342 -7.7342 -7.6473 -7.6473 -7.3556 -7.3556 -7.2933 -7.2933 -7.1211 -7.1211 -7.1072 -7.1072 -6.9887 -6.9887 -6.8569 -6.8569 -6.8226 -6.8226 -6.7733 -6.7733 -2.1271 -2.1271 -1.9072 -1.9072 -1.7957 -1.7957 -1.7251 -1.7251 -0.4026 -0.4026 -0.2858 -0.2858 -0.0720 -0.0720 0.1175 0.1175 1.6506 1.6506 1.8129 1.8129 1.9168 1.9168 2.2943 2.2943 2.3879 2.3879 2.5254 2.5254 2.7263 2.7263 3.0467 3.0467 3.1296 3.1296 3.2531 3.2531 3.4366 3.4366 3.6659 3.6659 8.3197 8.3197 8.4227 8.4227 8.5774 8.5774 8.6724 8.6724 8.7573 8.7573 8.8816 8.8816 8.9975 8.9975 9.1673 9.1673 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 0.0000 0.0000 0.0000 0.0000 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 0.2680-0.3464 ( 12158 PWs) bands (ev): -22.9414 -22.9414 -22.9275 -22.9275 -19.2378 -19.2378 -19.2258 -19.2258 -19.1862 -19.1862 -19.1757 -19.1757 -9.6123 -9.6123 -9.5901 -9.5901 -7.9151 -7.9151 -7.8523 -7.8523 -7.6707 -7.6707 -7.6282 -7.6282 -7.3242 -7.3242 -7.2496 -7.2496 -7.1164 -7.1164 -7.0638 -7.0638 -7.0148 -7.0148 -6.9067 -6.9067 -6.8618 -6.8618 -6.7878 -6.7878 -2.0968 -2.0968 -1.9231 -1.9231 -1.7899 -1.7899 -1.7327 -1.7327 -0.3994 -0.3994 -0.2967 -0.2967 -0.0671 -0.0671 0.1328 0.1328 1.7126 1.7126 1.7990 1.7990 1.8954 1.8954 2.1281 2.1281 2.4915 2.4915 2.5861 2.5861 2.8117 2.8117 2.9158 2.9158 3.1045 3.1045 3.2471 3.2471 3.4516 3.4516 3.6630 3.6630 8.2885 8.2885 8.3956 8.3956 8.4473 8.4473 8.6929 8.6929 8.8680 8.8680 9.0223 9.0224 9.1066 9.1066 9.2763 9.2763 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5360 0.1297 ( 12176 PWs) bands (ev): -22.9483 -22.9483 -22.9204 -22.9204 -19.2356 -19.2356 -19.2067 -19.2067 -19.1999 -19.1999 -19.1838 -19.1838 -9.6300 -9.6300 -9.5826 -9.5826 -7.9403 -7.9403 -7.9193 -7.9193 -7.6915 -7.6915 -7.5916 -7.5916 -7.3698 -7.3698 -7.3508 -7.3508 -7.0993 -7.0993 -7.0436 -7.0436 -6.9470 -6.9470 -6.9040 -6.9040 -6.7640 -6.7640 -6.6914 -6.6914 -2.1697 -2.1697 -1.8580 -1.8580 -1.7744 -1.7744 -1.7136 -1.7136 -0.5760 -0.5760 -0.2688 -0.2688 -0.0603 -0.0603 0.2375 0.2375 1.4726 1.4726 1.7077 1.7077 1.9735 1.9735 2.0400 2.0400 2.4795 2.4795 2.6185 2.6185 2.7818 2.7818 2.9526 2.9526 3.2480 3.2480 3.3243 3.3243 3.6036 3.6036 3.6791 3.6791 8.0265 8.0265 8.1774 8.1774 8.2325 8.2325 8.6803 8.6803 8.8697 8.8697 9.0661 9.0661 9.1162 9.1162 9.3005 9.3005 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5360 0.4113 ( 12159 PWs) bands (ev): -22.9414 -22.9414 -22.9274 -22.9274 -19.2385 -19.2385 -19.2254 -19.2254 -19.1857 -19.1857 -19.1762 -19.1762 -9.6192 -9.6192 -9.5920 -9.5920 -7.9434 -7.9434 -7.8533 -7.8533 -7.7203 -7.7203 -7.6737 -7.6737 -7.4058 -7.4058 -7.2971 -7.2971 -7.0919 -7.0919 -7.0392 -7.0392 -6.9359 -6.9359 -6.8912 -6.8912 -6.7571 -6.7571 -6.7123 -6.7123 -2.0716 -2.0716 -1.8904 -1.8904 -1.8232 -1.8232 -1.7328 -1.7328 -0.4322 -0.4322 -0.2978 -0.2978 -0.0620 -0.0620 0.1114 0.1114 1.6642 1.6642 1.8019 1.8019 1.9081 1.9081 2.0664 2.0664 2.4365 2.4365 2.5845 2.5845 2.8165 2.8165 2.9754 2.9754 3.1323 3.1323 3.3151 3.3151 3.3947 3.3947 3.5574 3.5574 8.2084 8.2084 8.2535 8.2535 8.3905 8.3905 8.6081 8.6081 8.8134 8.8134 8.8552 8.8552 9.1483 9.1483 9.2735 9.2735 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0965-0.0649 ( 12184 PWs) bands (ev): -22.9486 -22.9486 -22.9203 -22.9203 -19.2330 -19.2330 -19.2092 -19.2092 -19.2027 -19.2027 -19.1812 -19.1812 -9.6291 -9.6291 -9.5730 -9.5730 -7.9074 -7.9074 -7.8518 -7.8518 -7.6638 -7.6638 -7.5871 -7.5871 -7.3674 -7.3674 -7.3203 -7.3203 -7.1470 -7.1470 -7.0881 -7.0881 -7.0154 -7.0154 -6.8768 -6.8768 -6.8143 -6.8143 -6.7330 -6.7330 -2.2224 -2.2224 -1.8420 -1.8420 -1.7535 -1.7535 -1.7388 -1.7388 -0.5418 -0.5418 -0.2687 -0.2687 -0.0738 -0.0738 0.2512 0.2512 1.5551 1.5551 1.7261 1.7261 1.8221 1.8221 2.2870 2.2870 2.3748 2.3748 2.5773 2.5773 2.8105 2.8105 2.9693 2.9693 3.2250 3.2250 3.3720 3.3720 3.5206 3.5206 3.8513 3.8513 8.1871 8.1871 8.2002 8.2002 8.3890 8.3890 8.6484 8.6484 8.8333 8.8334 8.9069 8.9069 9.0206 9.0206 9.2850 9.2851 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0965 0.2167 ( 12165 PWs) bands (ev): -22.9417 -22.9417 -22.9273 -22.9273 -19.2373 -19.2373 -19.2264 -19.2264 -19.1865 -19.1865 -19.1755 -19.1755 -9.6193 -9.6193 -9.5819 -9.5819 -7.9008 -7.9008 -7.7822 -7.7822 -7.7341 -7.7341 -7.6473 -7.6473 -7.3556 -7.3556 -7.2933 -7.2933 -7.1211 -7.1211 -7.1072 -7.1072 -6.9887 -6.9887 -6.8569 -6.8569 -6.8226 -6.8226 -6.7733 -6.7733 -2.1271 -2.1271 -1.9072 -1.9072 -1.7957 -1.7957 -1.7251 -1.7251 -0.4026 -0.4026 -0.2858 -0.2858 -0.0720 -0.0720 0.1175 0.1175 1.6506 1.6506 1.8129 1.8129 1.9168 1.9168 2.2943 2.2943 2.3879 2.3879 2.5254 2.5254 2.7263 2.7263 3.0467 3.0467 3.1296 3.1296 3.2531 3.2531 3.4366 3.4366 3.6659 3.6659 8.3197 8.3197 8.4227 8.4227 8.5774 8.5774 8.6723 8.6724 8.7573 8.7573 8.8816 8.8816 8.9975 8.9975 9.1674 9.1674 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0965-0.3464 ( 12158 PWs) bands (ev): -22.9414 -22.9414 -22.9275 -22.9275 -19.2378 -19.2378 -19.2258 -19.2258 -19.1862 -19.1862 -19.1757 -19.1757 -9.6123 -9.6123 -9.5901 -9.5901 -7.9151 -7.9151 -7.8523 -7.8523 -7.6707 -7.6707 -7.6282 -7.6282 -7.3242 -7.3242 -7.2496 -7.2496 -7.1164 -7.1164 -7.0638 -7.0638 -7.0148 -7.0148 -6.9067 -6.9067 -6.8618 -6.8618 -6.7878 -6.7878 -2.0968 -2.0968 -1.9231 -1.9231 -1.7899 -1.7899 -1.7327 -1.7327 -0.3994 -0.3994 -0.2967 -0.2967 -0.0671 -0.0671 0.1328 0.1328 1.7126 1.7126 1.7990 1.7990 1.8954 1.8954 2.1281 2.1281 2.4915 2.4915 2.5861 2.5861 2.8117 2.8117 2.9158 2.9158 3.1045 3.1045 3.2471 3.2471 3.4516 3.4516 3.6630 3.6630 8.2885 8.2885 8.3956 8.3956 8.4473 8.4473 8.6929 8.6929 8.8680 8.8680 9.0223 9.0223 9.1066 9.1066 9.2762 9.2762 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 0.0000 0.0000 0.0000 0.0000 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 0.1715-0.1297 ( 12170 PWs) bands (ev): -22.9484 -22.9484 -22.9204 -22.9204 -19.2304 -19.2304 -19.2115 -19.2115 -19.2046 -19.2046 -19.1792 -19.1792 -9.6317 -9.6317 -9.5846 -9.5846 -8.0251 -8.0251 -7.8883 -7.8883 -7.6894 -7.6894 -7.6072 -7.6072 -7.3149 -7.3149 -7.2417 -7.2417 -7.1086 -7.1086 -7.0564 -7.0564 -6.9627 -6.9627 -6.8793 -6.8793 -6.7884 -6.7884 -6.7430 -6.7430 -2.2020 -2.2020 -1.7997 -1.7997 -1.7958 -1.7958 -1.7354 -1.7354 -0.5364 -0.5364 -0.2862 -0.2862 -0.0703 -0.0703 0.2630 0.2630 1.5040 1.5040 1.7547 1.7547 1.8382 1.8382 2.0569 2.0569 2.5585 2.5585 2.6205 2.6205 2.6685 2.6685 2.8757 2.8757 3.0508 3.0508 3.4413 3.4413 3.4718 3.4718 3.9965 3.9965 8.1304 8.1304 8.3396 8.3396 8.4041 8.4041 8.6701 8.6701 8.7798 8.7798 8.8636 8.8637 9.2070 9.2070 9.2436 9.2437 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 0.0000 0.0000 0.0000 0.0000 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 0.1715 0.1518 ( 12167 PWs) bands (ev): -22.9417 -22.9417 -22.9272 -22.9272 -19.2360 -19.2360 -19.2272 -19.2272 -19.1873 -19.1873 -19.1749 -19.1749 -9.6272 -9.6272 -9.5865 -9.5865 -7.9320 -7.9320 -7.9179 -7.9179 -7.7474 -7.7474 -7.6678 -7.6678 -7.3272 -7.3272 -7.2826 -7.2826 -7.0774 -7.0774 -7.0115 -7.0115 -6.9443 -6.9443 -6.8677 -6.8677 -6.8483 -6.8483 -6.6818 -6.6818 -2.1336 -2.1336 -1.9234 -1.9234 -1.7759 -1.7759 -1.7116 -1.7116 -0.3966 -0.3966 -0.2890 -0.2890 -0.0831 -0.0831 0.1030 0.1030 1.6101 1.6101 1.7656 1.7656 1.9409 1.9409 2.2367 2.2367 2.4265 2.4265 2.5677 2.5677 2.6720 2.6720 2.9722 2.9722 3.0141 3.0141 3.3115 3.3115 3.3862 3.3862 3.6992 3.6992 8.1995 8.1995 8.4977 8.4977 8.5543 8.5543 8.6526 8.6526 8.7353 8.7353 8.8158 8.8158 9.1920 9.1920 9.3930 9.3930 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 0.0000 0.0000 0.0000 0.0000 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 0.1715-0.4113 ( 12171 PWs) bands (ev): -22.9412 -22.9412 -22.9277 -22.9277 -19.2374 -19.2374 -19.2259 -19.2259 -19.1869 -19.1869 -19.1753 -19.1753 -9.6165 -9.6165 -9.5994 -9.5994 -8.0317 -8.0317 -7.8679 -7.8679 -7.7286 -7.7286 -7.6192 -7.6192 -7.2797 -7.2797 -7.1657 -7.1657 -7.1176 -7.1176 -7.0328 -7.0328 -6.9775 -6.9775 -6.9302 -6.9302 -6.8524 -6.8524 -6.7160 -6.7160 -2.0831 -2.0831 -1.9377 -1.9377 -1.7717 -1.7717 -1.7290 -1.7290 -0.3994 -0.3994 -0.3071 -0.3071 -0.0690 -0.0690 0.1339 0.1339 1.5868 1.5868 1.7827 1.7827 1.9182 1.9182 2.0313 2.0313 2.4846 2.4846 2.6188 2.6188 2.7289 2.7289 2.9799 2.9799 3.1658 3.1658 3.2025 3.2025 3.3970 3.3970 3.7015 3.7015 8.3239 8.3239 8.3839 8.3839 8.4129 8.4129 8.7430 8.7430 8.8427 8.8427 8.9683 8.9683 9.1622 9.1622 9.3229 9.3230 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6324 0.0649 ( 12166 PWs) bands (ev): -22.9482 -22.9482 -22.9205 -22.9205 -19.2335 -19.2335 -19.2085 -19.2085 -19.2024 -19.2024 -19.1814 -19.1814 -9.6327 -9.6327 -9.5939 -9.5939 -8.0737 -8.0737 -7.9089 -7.9089 -7.7066 -7.7066 -7.6372 -7.6372 -7.3122 -7.3122 -7.2356 -7.2356 -7.1210 -7.1210 -7.0692 -7.0692 -6.9393 -6.9393 -6.8572 -6.8572 -6.7361 -6.7361 -6.6440 -6.6440 -2.1574 -2.1574 -1.8414 -1.8414 -1.7561 -1.7561 -1.7390 -1.7390 -0.5739 -0.5739 -0.2860 -0.2860 -0.0570 -0.0570 0.2523 0.2523 1.4802 1.4802 1.6920 1.6920 1.7625 1.7625 1.9513 1.9513 2.4168 2.4168 2.7426 2.7426 2.7942 2.7942 2.9787 2.9787 3.1666 3.1666 3.3076 3.3076 3.5490 3.5490 3.8560 3.8560 8.0498 8.0498 8.2931 8.2931 8.3625 8.3625 8.7077 8.7077 8.7564 8.7564 8.8214 8.8214 9.0056 9.0056 9.1634 9.1634 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6324 0.3464 ( 12185 PWs) bands (ev): -22.9414 -22.9414 -22.9273 -22.9273 -19.2374 -19.2374 -19.2260 -19.2260 -19.1865 -19.1865 -19.1755 -19.1755 -9.6257 -9.6257 -9.5980 -9.5980 -7.9948 -7.9948 -7.9172 -7.9172 -7.7871 -7.7871 -7.6859 -7.6859 -7.3441 -7.3441 -7.2874 -7.2874 -7.0543 -7.0543 -7.0170 -7.0170 -6.9080 -6.9080 -6.8717 -6.8717 -6.7234 -6.7234 -6.6520 -6.6520 -2.0833 -2.0833 -1.9061 -1.9061 -1.7945 -1.7945 -1.7244 -1.7244 -0.4305 -0.4305 -0.2992 -0.2992 -0.0709 -0.0709 0.0941 0.0941 1.5952 1.5952 1.7798 1.7798 1.9106 1.9106 2.0343 2.0343 2.5044 2.5044 2.6237 2.6237 2.7087 2.7087 2.9783 2.9783 3.0741 3.0741 3.2044 3.2044 3.3652 3.3652 3.6473 3.6473 8.1584 8.1584 8.3419 8.3419 8.3792 8.3792 8.5543 8.5543 8.8111 8.8111 9.0393 9.0393 9.0744 9.0744 9.2401 9.2401 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6324-0.2167 ( 12180 PWs) bands (ev): -22.9412 -22.9412 -22.9275 -22.9275 -19.2380 -19.2380 -19.2255 -19.2255 -19.1863 -19.1863 -19.1758 -19.1758 -9.6213 -9.6213 -9.6034 -9.6034 -8.0477 -8.0477 -7.8739 -7.8739 -7.7912 -7.7912 -7.6558 -7.6558 -7.3314 -7.3314 -7.2398 -7.2398 -7.0865 -7.0865 -7.0301 -7.0301 -6.9480 -6.9480 -6.8271 -6.8271 -6.7950 -6.7950 -6.6211 -6.6211 -2.0620 -2.0620 -1.9144 -1.9144 -1.7941 -1.7941 -1.7266 -1.7266 -0.4303 -0.4303 -0.3101 -0.3101 -0.0662 -0.0662 0.1108 0.1108 1.5967 1.5967 1.7508 1.7508 1.8990 1.8990 1.9552 1.9552 2.4079 2.4079 2.6982 2.6982 2.7886 2.7886 2.9608 2.9608 3.0776 3.0776 3.2500 3.2500 3.4331 3.4331 3.6507 3.6507 8.1952 8.1952 8.2821 8.2821 8.3758 8.3758 8.5550 8.5550 8.7083 8.7083 8.9699 8.9699 9.1521 9.1521 9.3613 9.3614 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3645 0.0000 ( 12156 PWs) bands (ev): -22.9483 -22.9483 -22.9204 -22.9204 -19.2356 -19.2356 -19.2067 -19.2067 -19.2000 -19.2000 -19.1838 -19.1838 -9.6314 -9.6314 -9.5808 -9.5808 -7.9879 -7.9879 -7.8595 -7.8595 -7.6726 -7.6726 -7.6431 -7.6431 -7.3110 -7.3110 -7.2633 -7.2633 -7.2068 -7.2068 -7.1087 -7.1087 -7.0325 -7.0325 -6.8083 -6.8083 -6.7572 -6.7572 -6.6577 -6.6577 -2.1809 -2.1809 -1.8573 -1.8573 -1.7709 -1.7709 -1.7122 -1.7122 -0.5758 -0.5758 -0.2700 -0.2700 -0.0608 -0.0608 0.2400 0.2400 1.5251 1.5251 1.6471 1.6471 1.7787 1.7787 2.2136 2.2136 2.2962 2.2962 2.6579 2.6579 2.9173 2.9173 3.0341 3.0341 3.2105 3.2105 3.4162 3.4162 3.5985 3.5985 3.6656 3.6656 8.1338 8.1338 8.2090 8.2090 8.4693 8.4693 8.4931 8.4931 8.5669 8.5669 8.7837 8.7838 9.1230 9.1230 9.2653 9.2656 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3645 0.2815 ( 12170 PWs) bands (ev): -22.9414 -22.9414 -22.9274 -22.9274 -19.2385 -19.2385 -19.2254 -19.2254 -19.1857 -19.1857 -19.1762 -19.1762 -9.6188 -9.6188 -9.5923 -9.5923 -7.9474 -7.9474 -7.8490 -7.8490 -7.7484 -7.7484 -7.6566 -7.6566 -7.3532 -7.3532 -7.2903 -7.2903 -7.1168 -7.1168 -7.0785 -7.0785 -6.9626 -6.9626 -6.8863 -6.8863 -6.7417 -6.7417 -6.6896 -6.6896 -2.0767 -2.0767 -1.8879 -1.8879 -1.8180 -1.8180 -1.7366 -1.7366 -0.4309 -0.4309 -0.2985 -0.2985 -0.0625 -0.0625 0.1107 0.1107 1.6728 1.6728 1.7892 1.7892 1.8542 1.8542 2.1140 2.1140 2.3956 2.3956 2.6390 2.6390 2.8496 2.8496 2.9468 2.9468 3.1663 3.1663 3.2640 3.2640 3.4163 3.4163 3.5584 3.5584 8.2607 8.2607 8.3892 8.3892 8.4551 8.4551 8.5465 8.5465 8.7400 8.7400 8.8552 8.8552 9.0088 9.0088 9.1633 9.1633 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3645-0.2815 ( 12170 PWs) bands (ev): -22.9414 -22.9414 -22.9274 -22.9274 -19.2385 -19.2385 -19.2254 -19.2254 -19.1857 -19.1857 -19.1762 -19.1762 -9.6188 -9.6188 -9.5923 -9.5923 -7.9474 -7.9474 -7.8490 -7.8490 -7.7484 -7.7484 -7.6566 -7.6566 -7.3532 -7.3532 -7.2903 -7.2903 -7.1168 -7.1168 -7.0785 -7.0785 -6.9626 -6.9626 -6.8863 -6.8863 -6.7417 -6.7417 -6.6896 -6.6896 -2.0767 -2.0767 -1.8879 -1.8879 -1.8180 -1.8180 -1.7366 -1.7366 -0.4309 -0.4309 -0.2985 -0.2985 -0.0625 -0.0625 0.1107 0.1107 1.6728 1.6728 1.7892 1.7892 1.8542 1.8542 2.1140 2.1140 2.3956 2.3956 2.6390 2.6390 2.8496 2.8496 2.9468 2.9468 3.1663 3.1663 3.2640 3.2640 3.4163 3.4163 3.5584 3.5584 8.2607 8.2607 8.3892 8.3892 8.4550 8.4550 8.5465 8.5465 8.7400 8.7400 8.8552 8.8552 9.0088 9.0088 9.1633 9.1633 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 0.0000 0.0000 0.0000 0.0000 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 0.1930 0.1297 ( 12176 PWs) bands (ev): -22.9483 -22.9483 -22.9204 -22.9204 -19.2356 -19.2356 -19.2067 -19.2067 -19.1999 -19.1999 -19.1838 -19.1838 -9.6300 -9.6300 -9.5826 -9.5826 -7.9403 -7.9403 -7.9193 -7.9193 -7.6915 -7.6915 -7.5916 -7.5916 -7.3698 -7.3698 -7.3508 -7.3508 -7.0993 -7.0993 -7.0436 -7.0436 -6.9470 -6.9470 -6.9040 -6.9040 -6.7640 -6.7640 -6.6914 -6.6914 -2.1697 -2.1697 -1.8580 -1.8580 -1.7744 -1.7744 -1.7136 -1.7136 -0.5760 -0.5760 -0.2688 -0.2688 -0.0604 -0.0604 0.2375 0.2375 1.4726 1.4726 1.7077 1.7077 1.9735 1.9735 2.0400 2.0400 2.4795 2.4795 2.6185 2.6185 2.7818 2.7818 2.9526 2.9526 3.2480 3.2480 3.3243 3.3243 3.6036 3.6036 3.6791 3.6791 8.0265 8.0265 8.1774 8.1774 8.2325 8.2325 8.6803 8.6803 8.8697 8.8697 9.0661 9.0661 9.1162 9.1162 9.3005 9.3005 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 0.0000 0.0000 0.0000 0.0000 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 0.1930 0.4113 ( 12159 PWs) bands (ev): -22.9414 -22.9414 -22.9274 -22.9274 -19.2385 -19.2385 -19.2254 -19.2254 -19.1857 -19.1857 -19.1762 -19.1762 -9.6192 -9.6192 -9.5920 -9.5920 -7.9434 -7.9434 -7.8533 -7.8533 -7.7203 -7.7203 -7.6737 -7.6737 -7.4058 -7.4058 -7.2971 -7.2971 -7.0919 -7.0919 -7.0392 -7.0392 -6.9359 -6.9359 -6.8912 -6.8912 -6.7571 -6.7571 -6.7123 -6.7123 -2.0716 -2.0716 -1.8904 -1.8904 -1.8232 -1.8232 -1.7328 -1.7328 -0.4322 -0.4322 -0.2978 -0.2978 -0.0620 -0.0620 0.1114 0.1114 1.6642 1.6642 1.8019 1.8019 1.9081 1.9081 2.0664 2.0664 2.4365 2.4365 2.5845 2.5845 2.8165 2.8165 2.9754 2.9754 3.1324 3.1324 3.3151 3.3151 3.3947 3.3947 3.5574 3.5574 8.2083 8.2083 8.2535 8.2535 8.3905 8.3905 8.6081 8.6081 8.8134 8.8134 8.8552 8.8552 9.1483 9.1483 9.2735 9.2735 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 0.0000 0.0000 0.0000 0.0000 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 0.4610 0.0649 ( 12166 PWs) bands (ev): -22.9482 -22.9482 -22.9205 -22.9205 -19.2335 -19.2335 -19.2085 -19.2085 -19.2024 -19.2024 -19.1814 -19.1814 -9.6327 -9.6327 -9.5939 -9.5939 -8.0737 -8.0737 -7.9089 -7.9089 -7.7066 -7.7066 -7.6372 -7.6372 -7.3122 -7.3122 -7.2356 -7.2356 -7.1210 -7.1210 -7.0693 -7.0693 -6.9393 -6.9393 -6.8572 -6.8572 -6.7361 -6.7361 -6.6440 -6.6440 -2.1574 -2.1574 -1.8414 -1.8414 -1.7561 -1.7561 -1.7390 -1.7390 -0.5739 -0.5739 -0.2860 -0.2860 -0.0570 -0.0570 0.2523 0.2523 1.4802 1.4802 1.6920 1.6920 1.7625 1.7625 1.9513 1.9513 2.4168 2.4168 2.7426 2.7426 2.7942 2.7942 2.9787 2.9787 3.1666 3.1666 3.3076 3.3076 3.5490 3.5490 3.8560 3.8560 8.0498 8.0498 8.2931 8.2931 8.3625 8.3625 8.7077 8.7077 8.7564 8.7564 8.8214 8.8214 9.0056 9.0056 9.1634 9.1634 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 0.0000 0.0000 0.0000 0.0000 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 0.4610 0.3464 ( 12185 PWs) bands (ev): -22.9414 -22.9414 -22.9273 -22.9273 -19.2374 -19.2374 -19.2260 -19.2260 -19.1865 -19.1865 -19.1755 -19.1755 -9.6257 -9.6257 -9.5980 -9.5980 -7.9948 -7.9948 -7.9172 -7.9172 -7.7871 -7.7871 -7.6859 -7.6859 -7.3441 -7.3441 -7.2874 -7.2874 -7.0543 -7.0543 -7.0170 -7.0170 -6.9080 -6.9080 -6.8717 -6.8717 -6.7234 -6.7234 -6.6520 -6.6520 -2.0833 -2.0833 -1.9061 -1.9061 -1.7945 -1.7945 -1.7244 -1.7244 -0.4305 -0.4305 -0.2992 -0.2992 -0.0709 -0.0709 0.0941 0.0941 1.5952 1.5952 1.7798 1.7798 1.9106 1.9106 2.0343 2.0343 2.5044 2.5044 2.6237 2.6237 2.7087 2.7087 2.9783 2.9783 3.0741 3.0741 3.2044 3.2044 3.3652 3.3652 3.6473 3.6473 8.1584 8.1584 8.3419 8.3419 8.3792 8.3792 8.5543 8.5543 8.8111 8.8111 9.0393 9.0394 9.0744 9.0744 9.2401 9.2401 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 0.0000 0.0000 0.0000 0.0000 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 0.4610-0.2167 ( 12180 PWs) bands (ev): -22.9412 -22.9412 -22.9275 -22.9275 -19.2380 -19.2380 -19.2255 -19.2255 -19.1863 -19.1863 -19.1758 -19.1758 -9.6213 -9.6213 -9.6034 -9.6034 -8.0477 -8.0477 -7.8739 -7.8739 -7.7912 -7.7912 -7.6558 -7.6558 -7.3314 -7.3314 -7.2398 -7.2398 -7.0865 -7.0865 -7.0301 -7.0301 -6.9480 -6.9480 -6.8271 -6.8271 -6.7950 -6.7950 -6.6211 -6.6211 -2.0620 -2.0620 -1.9144 -1.9144 -1.7941 -1.7941 -1.7266 -1.7266 -0.4303 -0.4303 -0.3101 -0.3101 -0.0662 -0.0662 0.1108 0.1108 1.5967 1.5967 1.7508 1.7508 1.8990 1.8990 1.9552 1.9552 2.4079 2.4079 2.6982 2.6982 2.7886 2.7886 2.9608 2.9608 3.0776 3.0776 3.2500 3.2500 3.4331 3.4331 3.6506 3.6506 8.1952 8.1952 8.2821 8.2821 8.3758 8.3758 8.5550 8.5550 8.7083 8.7083 8.9699 8.9699 9.1521 9.1521 9.3613 9.3616 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3430 0.2595 ( 12200 PWs) bands (ev): -22.9480 -22.9480 -22.9205 -22.9205 -19.2311 -19.2311 -19.2107 -19.2107 -19.2044 -19.2044 -19.1795 -19.1795 -9.6329 -9.6329 -9.6080 -9.6080 -8.1485 -8.1485 -7.9361 -7.9361 -7.7004 -7.7004 -7.6906 -7.6906 -7.2765 -7.2765 -7.1856 -7.1856 -7.0915 -7.0915 -7.0771 -7.0771 -6.8977 -6.8977 -6.8047 -6.8047 -6.7906 -6.7906 -6.5701 -6.5701 -2.1400 -2.1400 -1.7951 -1.7951 -1.7948 -1.7948 -1.7411 -1.7411 -0.5729 -0.5729 -0.3010 -0.3010 -0.0522 -0.0522 0.2666 0.2666 1.4127 1.4127 1.6534 1.6534 1.7682 1.7682 1.8357 1.8357 2.4245 2.4245 2.6693 2.6693 2.7179 2.7179 2.9118 2.9118 3.2130 3.2130 3.3908 3.3908 3.5256 3.5256 3.9930 3.9930 8.0767 8.0767 8.4227 8.4227 8.4805 8.4805 8.5287 8.5287 8.8137 8.8137 8.8391 8.8391 9.0680 9.0680 9.1261 9.1261 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3430 0.5410 ( 12181 PWs) bands (ev): -22.9412 -22.9412 -22.9274 -22.9274 -19.2369 -19.2369 -19.2262 -19.2262 -19.1871 -19.1871 -19.1751 -19.1751 -9.6250 -9.6250 -9.6123 -9.6123 -8.0885 -8.0885 -7.9188 -7.9188 -7.8424 -7.8424 -7.6859 -7.6859 -7.3186 -7.3186 -7.2247 -7.2247 -7.0429 -7.0429 -7.0148 -7.0148 -6.8832 -6.8832 -6.8550 -6.8550 -6.6914 -6.6914 -6.6026 -6.6026 -2.0747 -2.0747 -1.9285 -1.9285 -1.7670 -1.7670 -1.7185 -1.7185 -0.4249 -0.4249 -0.3099 -0.3099 -0.0779 -0.0779 0.0956 0.0956 1.5387 1.5387 1.7571 1.7571 1.8428 1.8428 1.9806 1.9806 2.4332 2.4332 2.6119 2.6119 2.7164 2.7164 3.0062 3.0062 3.1131 3.1131 3.2022 3.2022 3.3237 3.3237 3.6911 3.6911 8.2628 8.2628 8.3262 8.3262 8.5818 8.5818 8.6748 8.6748 8.7906 8.7906 8.9023 8.9023 9.0554 9.0554 9.2139 9.2140 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 0.0000 0.0000 0.0000 0.0000 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 5.3707 ev ! total energy = -398.64566892 Ry Harris-Foulkes estimate = -398.64566893 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -125.14936095 Ry hartree contribution = 95.12825145 Ry xc contribution = -140.81830586 Ry ewald contribution = -227.80625356 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file BaH4xIOx2.save init_run : 3.49s CPU 3.65s WALL ( 1 calls) electrons : 152.00s CPU 154.06s WALL ( 1 calls) Called by init_run: wfcinit : 2.77s CPU 2.83s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 130.75s CPU 132.19s WALL ( 13 calls) sum_band : 18.90s CPU 19.11s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.15s CPU 0.13s WALL ( 14 calls) newd : 2.16s CPU 2.20s WALL ( 14 calls) mix_rho : 0.11s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.34s WALL ( 702 calls) cegterg : 126.73s CPU 127.91s WALL ( 338 calls) Called by sum_band: sum_band:bec : 2.59s CPU 2.58s WALL ( 338 calls) addusdens : 1.50s CPU 1.51s WALL ( 13 calls) Called by *egterg: h_psi : 77.66s CPU 78.72s WALL ( 1817 calls) s_psi : 5.72s CPU 5.63s WALL ( 1817 calls) g_psi : 0.08s CPU 0.12s WALL ( 1453 calls) cdiaghg : 32.11s CPU 32.04s WALL ( 1791 calls) cegterg:over : 5.12s CPU 5.30s WALL ( 1453 calls) cegterg:upda : 3.81s CPU 3.89s WALL ( 1453 calls) cegterg:last : 1.55s CPU 1.57s WALL ( 364 calls) cdiaghg:chol : 1.43s CPU 1.44s WALL ( 1791 calls) cdiaghg:inve : 1.02s CPU 0.98s WALL ( 1791 calls) cdiaghg:para : 2.22s CPU 1.99s WALL ( 3582 calls) Called by h_psi: h_psi:vloc : 65.28s CPU 66.42s WALL ( 1817 calls) h_psi:vnl : 12.13s CPU 12.06s WALL ( 1817 calls) add_vuspsi : 6.27s CPU 6.18s WALL ( 1817 calls) General routines calbec : 7.90s CPU 7.92s WALL ( 2155 calls) fft : 0.30s CPU 0.34s WALL ( 418 calls) ffts : 0.04s CPU 0.04s WALL ( 108 calls) fftw : 72.97s CPU 74.25s WALL ( 431732 calls) interpolate : 0.13s CPU 0.13s WALL ( 108 calls) Parallel routines fft_scatter : 47.36s CPU 48.28s WALL ( 432258 calls) PWSCF : 2m43.72s CPU 2m49.71s WALL This run was terminated on: 23:37:28 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=