Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:10:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 96 96 26 4656 4656 661 Max 97 97 27 4659 4659 664 Sum 3473 3473 953 167665 167665 23841 bravais-lattice index = 14 lattice parameter (alat) = 9.6319 a.u. unit-cell volume = 1187.3807 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.631933 celldm(2)= 1.138317 celldm(3)= 1.199137 celldm(4)= 0.228861 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 1.138317 0.000000 ) a(3) = ( 0.000000 0.274435 1.167311 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.878490 -0.206533 ) b(3) = ( 0.000000 0.000000 0.856670 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2141675), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4283350), wk = 0.0125000 k( 4) = ( 0.0000000 0.2196225 -0.0516333), wk = 0.0250000 k( 5) = ( 0.0000000 0.2196225 0.1625341), wk = 0.0250000 k( 6) = ( 0.0000000 0.2196225 -0.4799683), wk = 0.0250000 k( 7) = ( 0.0000000 0.2196225 -0.2658008), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4392451 0.1032667), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4392451 0.3174342), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4392451 -0.3250683), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.2141675), wk = 0.0500000 k( 13) = ( 0.2000000 -0.0000000 -0.4283350), wk = 0.0250000 k( 14) = ( 0.2000000 0.2196225 -0.0516333), wk = 0.0500000 k( 15) = ( 0.2000000 0.2196225 0.1625341), wk = 0.0500000 k( 16) = ( 0.2000000 0.2196225 -0.4799683), wk = 0.0500000 k( 17) = ( 0.2000000 0.2196225 -0.2658008), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4392451 0.1032667), wk = 0.0250000 k( 19) = ( 0.2000000 -0.4392451 0.3174342), wk = 0.0500000 k( 20) = ( 0.2000000 -0.4392451 -0.3250683), wk = 0.0250000 k( 21) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 22) = ( 0.4000000 -0.0000000 0.2141675), wk = 0.0500000 k( 23) = ( 0.4000000 -0.0000000 -0.4283350), wk = 0.0250000 k( 24) = ( 0.4000000 0.2196225 -0.0516333), wk = 0.0500000 k( 25) = ( 0.4000000 0.2196225 0.1625341), wk = 0.0500000 k( 26) = ( 0.4000000 0.2196225 -0.4799683), wk = 0.0500000 k( 27) = ( 0.4000000 0.2196225 -0.2658008), wk = 0.0500000 k( 28) = ( 0.4000000 -0.4392451 0.1032667), wk = 0.0250000 k( 29) = ( 0.4000000 -0.4392451 0.3174342), wk = 0.0500000 k( 30) = ( 0.4000000 -0.4392451 -0.3250683), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0500000 k( 13) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0500000 k( 15) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0500000 k( 16) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 17) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 20) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 21) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0500000 k( 23) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 24) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0500000 k( 25) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0500000 k( 26) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 27) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0500000 k( 28) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 29) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 30) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 167665 G-vectors FFT dimensions: ( 64, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 1202, 86) NL pseudopotentials 2.02 Mb ( 601, 220) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4657) G-vector shells 0.03 Mb ( 4573) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.31 Mb ( 1202, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.58 Mb ( 220, 2, 86) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.94384, renormalised to 72.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 101.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 32.4 secs total energy = -375.53230715 Ry Harris-Foulkes estimate = -379.34591337 Ry estimated scf accuracy < 5.10006009 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 3.4 total cpu time spent up to now is 54.7 secs total energy = -376.52239689 Ry Harris-Foulkes estimate = -379.02868754 Ry estimated scf accuracy < 5.19018416 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 3.5 total cpu time spent up to now is 71.6 secs total energy = -377.05446697 Ry Harris-Foulkes estimate = -377.21169982 Ry estimated scf accuracy < 0.29858266 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 5.1 total cpu time spent up to now is 98.4 secs total energy = -377.72318047 Ry Harris-Foulkes estimate = -377.90215918 Ry estimated scf accuracy < 0.76406569 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 112.7 secs total energy = -377.60426247 Ry Harris-Foulkes estimate = -377.73595377 Ry estimated scf accuracy < 0.40660383 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 3.2 total cpu time spent up to now is 132.7 secs total energy = -377.68081106 Ry Harris-Foulkes estimate = -377.68162062 Ry estimated scf accuracy < 0.01665253 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.31E-05, avg # of iterations = 9.3 total cpu time spent up to now is 154.2 secs total energy = -377.67974661 Ry Harris-Foulkes estimate = -377.68184650 Ry estimated scf accuracy < 0.01337117 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 1.4 total cpu time spent up to now is 168.8 secs total energy = -377.67691822 Ry Harris-Foulkes estimate = -377.68013671 Ry estimated scf accuracy < 0.00806103 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 4.1 total cpu time spent up to now is 189.3 secs total energy = -377.67852388 Ry Harris-Foulkes estimate = -377.67870339 Ry estimated scf accuracy < 0.00076338 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 6.0 total cpu time spent up to now is 207.9 secs total energy = -377.67848480 Ry Harris-Foulkes estimate = -377.67856852 Ry estimated scf accuracy < 0.00031552 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 3.1 total cpu time spent up to now is 225.3 secs total energy = -377.67852288 Ry Harris-Foulkes estimate = -377.67853183 Ry estimated scf accuracy < 0.00003339 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-08, avg # of iterations = 4.0 total cpu time spent up to now is 244.0 secs total energy = -377.67852819 Ry Harris-Foulkes estimate = -377.67853024 Ry estimated scf accuracy < 0.00000533 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-09, avg # of iterations = 3.8 total cpu time spent up to now is 263.9 secs total energy = -377.67852998 Ry Harris-Foulkes estimate = -377.67853000 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 4.0 total cpu time spent up to now is 286.3 secs total energy = -377.67853007 Ry Harris-Foulkes estimate = -377.67853009 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-11, avg # of iterations = 1.0 total cpu time spent up to now is 300.6 secs total energy = -377.67853006 Ry Harris-Foulkes estimate = -377.67853007 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 4.0 total cpu time spent up to now is 322.0 secs total energy = -377.67853007 Ry Harris-Foulkes estimate = -377.67853007 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 1.0 total cpu time spent up to now is 336.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21011 PWs) bands (ev): -40.1489 -40.1489 -40.1203 -40.1203 -40.0955 -40.0955 -40.0712 -40.0712 -26.2387 -26.2387 -26.2250 -26.2250 -18.7568 -18.7568 -18.7406 -18.7406 -17.0980 -17.0980 -17.0116 -17.0116 -16.2782 -16.2782 -16.2204 -16.2204 -9.9594 -9.9594 -9.9062 -9.9062 -9.7122 -9.7122 -9.6762 -9.6762 -9.6582 -9.6582 -9.6177 -9.6177 -3.6666 -3.6666 -3.6427 -3.6427 -3.1025 -3.1025 -3.0978 -3.0978 -2.9131 -2.9131 -2.5486 -2.5486 0.0777 0.0777 0.4188 0.4188 0.6735 0.6735 0.7065 0.7065 0.7759 0.7759 0.9642 0.9642 1.0404 1.0404 1.0525 1.0525 1.1201 1.1201 1.3424 1.3424 1.4587 1.4587 1.5844 1.5844 6.5376 6.5376 8.8236 8.8236 9.7581 9.7581 9.8819 9.8819 10.0972 10.0972 10.6507 10.6507 10.7753 10.7753 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 0.0000 0.0000 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 0.2142 ( 20977 PWs) bands (ev): -40.1489 -40.1489 -40.1203 -40.1203 -40.0955 -40.0955 -40.0712 -40.0712 -26.2368 -26.2368 -26.2267 -26.2267 -18.7559 -18.7559 -18.7442 -18.7442 -17.0947 -17.0947 -17.0079 -17.0079 -16.2833 -16.2833 -16.2249 -16.2249 -9.9506 -9.9506 -9.9107 -9.9107 -9.7031 -9.7031 -9.6738 -9.6738 -9.6560 -9.6560 -9.6171 -9.6171 -3.6298 -3.6298 -3.5933 -3.5933 -3.1094 -3.1094 -3.0626 -3.0626 -2.9327 -2.9327 -2.5808 -2.5808 0.0910 0.0910 0.3564 0.3564 0.6288 0.6288 0.6845 0.6845 0.7246 0.7246 0.8983 0.8983 0.9291 0.9291 0.9658 0.9658 1.2815 1.2815 1.3494 1.3494 1.4515 1.4515 1.5433 1.5433 6.8643 6.8643 8.8651 8.8651 9.7309 9.7309 9.9682 9.9682 10.2693 10.2693 10.3028 10.3029 10.6750 10.6751 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 0.0000 0.0000 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 0.0000-0.4283 ( 20978 PWs) bands (ev): -40.1489 -40.1489 -40.1203 -40.1203 -40.0955 -40.0955 -40.0712 -40.0712 -26.2338 -26.2338 -26.2295 -26.2295 -18.7529 -18.7529 -18.7499 -18.7499 -17.0913 -17.0913 -17.0042 -17.0042 -16.2884 -16.2884 -16.2294 -16.2294 -9.9381 -9.9381 -9.9188 -9.9188 -9.6927 -9.6927 -9.6769 -9.6769 -9.6479 -9.6479 -9.6184 -9.6184 -3.5809 -3.5809 -3.5554 -3.5554 -3.1006 -3.1006 -3.0267 -3.0267 -2.9597 -2.9597 -2.6203 -2.6203 0.1059 0.1059 0.2928 0.2928 0.5941 0.5941 0.5958 0.5958 0.7155 0.7155 0.8454 0.8454 0.8864 0.8864 0.8872 0.8872 1.3547 1.3547 1.3994 1.3994 1.4154 1.4154 1.5060 1.5060 7.3462 7.3462 8.4454 8.4454 10.1142 10.1142 10.3111 10.3111 10.3212 10.3212 10.4272 10.4272 10.7539 10.7540 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 0.0000 0.0000 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 0.2196-0.0516 ( 20978 PWs) bands (ev): -40.1489 -40.1489 -40.1203 -40.1203 -40.0955 -40.0955 -40.0712 -40.0712 -26.2381 -26.2381 -26.2255 -26.2255 -18.7561 -18.7561 -18.7397 -18.7397 -17.1029 -17.1029 -17.0116 -17.0116 -16.2802 -16.2802 -16.2208 -16.2208 -9.9587 -9.9587 -9.9031 -9.9031 -9.7124 -9.7124 -9.6747 -9.6747 -9.6540 -9.6540 -9.6145 -9.6145 -3.6092 -3.6092 -3.5859 -3.5859 -3.1536 -3.1536 -3.1343 -3.1343 -2.8876 -2.8876 -2.5391 -2.5391 0.0996 0.0996 0.4390 0.4390 0.5680 0.5680 0.7573 0.7573 0.7677 0.7677 0.8468 0.8468 1.0503 1.0503 1.0748 1.0748 1.0868 1.0868 1.3344 1.3344 1.4510 1.4510 1.5138 1.5138 6.9920 6.9920 8.9152 8.9152 9.4086 9.4086 9.6608 9.6608 10.0107 10.0107 10.0784 10.0784 10.5681 10.5682 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 0.0000 0.0000 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 0.2196 0.1625 ( 20971 PWs) bands (ev): -40.1489 -40.1489 -40.1203 -40.1203 -40.0955 -40.0955 -40.0712 -40.0712 -26.2370 -26.2370 -26.2263 -26.2263 -18.7550 -18.7550 -18.7433 -18.7433 -17.0987 -17.0987 -17.0080 -17.0080 -16.2864 -16.2864 -16.2255 -16.2255 -9.9497 -9.9497 -9.9074 -9.9074 -9.7026 -9.7026 -9.6683 -9.6683 -9.6547 -9.6547 -9.6173 -9.6173 -3.6046 -3.6046 -3.5527 -3.5527 -3.0865 -3.0865 -3.0737 -3.0737 -2.9285 -2.9285 -2.5928 -2.5928 0.1089 0.1089 0.3642 0.3642 0.6087 0.6087 0.6859 0.6859 0.6946 0.6946 0.7947 0.7947 0.8866 0.8866 0.9637 0.9637 1.3003 1.3003 1.3435 1.3435 1.4732 1.4732 1.4958 1.4958 7.0822 7.0822 8.8274 8.8274 9.6279 9.6279 9.9312 9.9312 10.0956 10.0956 10.2893 10.2893 10.4619 10.4619 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 0.0000 0.0000 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 0.2196-0.4800 ( 20965 PWs) bands (ev): -40.1489 -40.1489 -40.1203 -40.1203 -40.0955 -40.0955 -40.0712 -40.0712 -26.2343 -26.2343 -26.2288 -26.2288 -18.7522 -18.7522 -18.7488 -18.7488 -17.0951 -17.0951 -17.0044 -17.0044 -16.2925 -16.2925 -16.2290 -16.2290 -9.9368 -9.9368 -9.9157 -9.9157 -9.6903 -9.6903 -9.6713 -9.6713 -9.6473 -9.6473 -9.6196 -9.6196 -3.5508 -3.5508 -3.5273 -3.5273 -3.0675 -3.0675 -3.0194 -3.0194 -2.9692 -2.9692 -2.6425 -2.6425 0.1254 0.1254 0.3046 0.3046 0.5829 0.5829 0.6064 0.6064 0.6821 0.6821 0.7578 0.7578 0.8293 0.8293 0.8849 0.8849 1.3324 1.3324 1.3890 1.3890 1.4567 1.4567 1.4716 1.4716 7.5209 7.5209 8.5240 8.5240 9.8736 9.8736 9.9512 9.9512 10.3486 10.3486 10.4775 10.4776 10.8062 10.8065 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 0.0000 0.0000 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 0.2196-0.2658 ( 20952 PWs) bands (ev): -40.1489 -40.1489 -40.1203 -40.1203 -40.0955 -40.0955 -40.0712 -40.0712 -26.2360 -26.2360 -26.2273 -26.2273 -18.7553 -18.7553 -18.7433 -18.7433 -17.0994 -17.0994 -17.0081 -17.0081 -16.2863 -16.2863 -16.2243 -16.2243 -9.9492 -9.9492 -9.9078 -9.9078 -9.7020 -9.7020 -9.6698 -9.6698 -9.6558 -9.6558 -9.6137 -9.6137 -3.5623 -3.5623 -3.5442 -3.5442 -3.1560 -3.1560 -3.1114 -3.1114 -2.9005 -2.9005 -2.5751 -2.5751 0.1148 0.1148 0.3788 0.3788 0.5505 0.5505 0.6965 0.6965 0.7524 0.7524 0.7932 0.7932 0.8935 0.8935 0.9906 0.9906 1.2484 1.2484 1.3319 1.3319 1.4172 1.4172 1.5224 1.5224 7.3828 7.3828 8.6930 8.6930 9.4777 9.4777 9.8745 9.8745 10.1639 10.1639 10.2941 10.2941 10.3233 10.3233 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 0.0000 0.0000 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 = 0.0000-0.4392 0.1033 ( 20924 PWs) bands (ev): -40.1489 -40.1489 -40.1203 -40.1203 -40.0955 -40.0955 -40.0712 -40.0712 -26.2375 -26.2375 -26.2259 -26.2259 -18.7555 -18.7555 -18.7388 -18.7388 -17.1076 -17.1076 -17.0118 -17.0118 -16.2820 -16.2820 -16.2213 -16.2213 -9.9578 -9.9578 -9.9004 -9.9004 -9.7130 -9.7130 -9.6713 -9.6713 -9.6514 -9.6514 -9.6107 -9.6107 -3.5337 -3.5337 -3.5150 -3.5150 -3.2011 -3.2011 -3.1965 -3.1965 -2.8712 -2.8712 -2.5312 -2.5312 0.1275 0.1275 0.4684 0.4684 0.4876 0.4876 0.6827 0.6827 0.8140 0.8140 0.8249 0.8249 1.0271 1.0271 1.0615 1.0615 1.0764 1.0764 1.3086 1.3086 1.3339 1.3339 1.5612 1.5612 7.9945 7.9945 8.1337 8.1337 9.0763 9.0763 9.4521 9.4521 10.0605 10.0605 10.2752 10.2752 10.5432 10.5432 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 0.0000 0.0000 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 = 0.0000-0.4392 0.3174 ( 20978 PWs) bands (ev): -40.1489 -40.1489 -40.1203 -40.1203 -40.0955 -40.0955 -40.0712 -40.0712 -26.2363 -26.2363 -26.2269 -26.2269 -18.7544 -18.7544 -18.7423 -18.7423 -17.1033 -17.1033 -17.0082 -17.0082 -16.2893 -16.2893 -16.2250 -16.2250 -9.9483 -9.9483 -9.9048 -9.9048 -9.7019 -9.7019 -9.6644 -9.6644 -9.6537 -9.6537 -9.6138 -9.6138 -3.5337 -3.5337 -3.4972 -3.4972 -3.1381 -3.1381 -3.1281 -3.1281 -2.8971 -2.8971 -2.5851 -2.5851 0.1372 0.1372 0.3947 0.3947 0.5104 0.5104 0.6836 0.6836 0.7106 0.7106 0.7762 0.7762 0.8405 0.8405 0.9458 0.9458 1.2742 1.2742 1.3294 1.3294 1.3619 1.3619 1.5434 1.5434 7.8713 7.8713 8.3334 8.3334 9.2425 9.2425 9.6987 9.6987 10.2795 10.2795 10.2857 10.2857 10.7335 10.7335 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 0.0000 0.0000 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 = 0.0000-0.4392-0.3251 ( 20956 PWs) bands (ev): -40.1489 -40.1489 -40.1203 -40.1203 -40.0955 -40.0955 -40.0712 -40.0712 -26.2348 -26.2348 -26.2282 -26.2282 -18.7515 -18.7515 -18.7477 -18.7477 -17.0988 -17.0988 -17.0047 -17.0047 -16.2966 -16.2966 -16.2289 -16.2289 -9.9356 -9.9356 -9.9127 -9.9127 -9.6888 -9.6888 -9.6656 -9.6656 -9.6449 -9.6449 -9.6215 -9.6215 -3.5249 -3.5249 -3.4967 -3.4967 -3.0328 -3.0328 -3.0137 -3.0137 -2.9748 -2.9748 -2.6649 -2.6649 0.1478 0.1478 0.3273 0.3273 0.5422 0.5422 0.5945 0.5945 0.7012 0.7012 0.7356 0.7356 0.7480 0.7480 0.8251 0.8251 1.3398 1.3398 1.3749 1.3749 1.4188 1.4188 1.4889 1.4889 7.8132 7.8132 8.4702 8.4702 9.5994 9.5994 9.7170 9.7170 10.3885 10.3885 10.7046 10.7229 10.7229 10.9700 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 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 20993 PWs) bands (ev): -40.1439 -40.1439 -40.1160 -40.1160 -40.1003 -40.1003 -40.0758 -40.0758 -26.2367 -26.2367 -26.2256 -26.2256 -18.7588 -18.7588 -18.7457 -18.7457 -17.0901 -17.0901 -17.0203 -17.0203 -16.2729 -16.2729 -16.2261 -16.2261 -9.9511 -9.9511 -9.9080 -9.9080 -9.7001 -9.7001 -9.6768 -9.6768 -9.6546 -9.6546 -9.6240 -9.6240 -3.6649 -3.6649 -3.6419 -3.6419 -3.1006 -3.1006 -3.0983 -3.0983 -2.8895 -2.8895 -2.5923 -2.5923 0.1297 0.1297 0.3909 0.3909 0.6127 0.6127 0.6917 0.6917 0.7705 0.7705 0.9406 0.9406 1.0374 1.0374 1.0730 1.0730 1.2252 1.2252 1.2493 1.2493 1.4407 1.4407 1.5926 1.5926 6.9497 6.9497 8.8315 8.8315 9.6201 9.6201 10.1080 10.1080 10.2752 10.2752 10.3373 10.3373 10.5087 10.5087 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 0.0000 0.0000 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 = 0.2000-0.0000 0.2142 ( 20969 PWs) bands (ev): -40.1439 -40.1439 -40.1160 -40.1160 -40.1003 -40.1003 -40.0758 -40.0758 -26.2351 -26.2351 -26.2269 -26.2269 -18.7583 -18.7583 -18.7489 -18.7489 -17.0867 -17.0867 -17.0166 -17.0166 -16.2780 -16.2780 -16.2308 -16.2308 -9.9434 -9.9434 -9.9105 -9.9105 -9.6927 -9.6927 -9.6726 -9.6726 -9.6540 -9.6540 -9.6224 -9.6224 -3.6251 -3.6251 -3.5957 -3.5957 -3.1031 -3.1031 -3.0656 -3.0656 -2.9115 -2.9115 -2.6233 -2.6233 0.1164 0.1164 0.2766 0.2766 0.6203 0.6203 0.6722 0.6722 0.7240 0.7240 0.8405 0.8405 0.9778 0.9778 1.0790 1.0790 1.2492 1.2492 1.3017 1.3017 1.4565 1.4565 1.5462 1.5462 7.2480 7.2480 8.9955 8.9955 9.7732 9.7732 9.8504 9.8504 10.1835 10.1835 10.4527 10.4527 10.5489 10.5489 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 0.0000 0.0000 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 = 0.2000-0.0000-0.4283 ( 20978 PWs) bands (ev): -40.1439 -40.1439 -40.1160 -40.1160 -40.1003 -40.1003 -40.0758 -40.0758 -26.2327 -26.2327 -26.2292 -26.2292 -18.7561 -18.7561 -18.7537 -18.7537 -17.0833 -17.0833 -17.0128 -17.0128 -16.2831 -16.2831 -16.2355 -16.2355 -9.9332 -9.9332 -9.9155 -9.9155 -9.6844 -9.6844 -9.6733 -9.6733 -9.6476 -9.6476 -9.6224 -9.6224 -3.5751 -3.5751 -3.5588 -3.5588 -3.0906 -3.0906 -3.0319 -3.0319 -2.9411 -2.9411 -2.6614 -2.6614 0.1126 0.1126 0.1582 0.1582 0.5967 0.5967 0.6433 0.6433 0.7401 0.7401 0.7796 0.7796 0.8817 0.8817 1.0334 1.0334 1.3084 1.3084 1.3612 1.3612 1.4647 1.4647 1.4899 1.4899 7.6874 7.6874 8.7278 8.7278 10.0177 10.0178 10.1536 10.1536 10.2984 10.2984 10.3011 10.3011 10.5819 10.5819 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 0.0000 0.0000 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 = 0.2000 0.2196-0.0516 ( 20954 PWs) bands (ev): -40.1439 -40.1439 -40.1160 -40.1160 -40.1003 -40.1003 -40.0758 -40.0758 -26.2362 -26.2362 -26.2259 -26.2259 -18.7581 -18.7581 -18.7448 -18.7448 -17.0945 -17.0945 -17.0207 -17.0207 -16.2748 -16.2748 -16.2267 -16.2267 -9.9499 -9.9499 -9.9043 -9.9043 -9.6996 -9.6996 -9.6743 -9.6743 -9.6510 -9.6510 -9.6218 -9.6218 -3.6083 -3.6083 -3.5867 -3.5867 -3.1510 -3.1510 -3.1353 -3.1353 -2.8647 -2.8647 -2.5812 -2.5812 0.1556 0.1556 0.4030 0.4030 0.5172 0.5172 0.6872 0.6872 0.8036 0.8036 0.8270 0.8270 1.0107 1.0107 1.1015 1.1015 1.1383 1.1383 1.2897 1.2897 1.4825 1.4825 1.5336 1.5336 7.3544 7.3544 8.9861 8.9861 9.3984 9.3984 9.8439 9.8439 9.8738 9.8738 10.3251 10.3251 10.4268 10.4268 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 0.0000 0.0000 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 = 0.2000 0.2196 0.1625 ( 20961 PWs) bands (ev): -40.1439 -40.1439 -40.1160 -40.1160 -40.1003 -40.1003 -40.0758 -40.0758 -26.2353 -26.2353 -26.2266 -26.2266 -18.7574 -18.7574 -18.7479 -18.7479 -17.0904 -17.0904 -17.0170 -17.0170 -16.2809 -16.2809 -16.2317 -16.2317 -9.9421 -9.9421 -9.9071 -9.9071 -9.6921 -9.6921 -9.6671 -9.6671 -9.6521 -9.6521 -9.6225 -9.6225 -3.6003 -3.6003 -3.5590 -3.5590 -3.0832 -3.0832 -3.0709 -3.0709 -2.9089 -2.9089 -2.6341 -2.6341 0.1448 0.1448 0.3112 0.3112 0.4944 0.4944 0.5926 0.5926 0.7508 0.7508 0.8595 0.8595 0.9858 0.9858 1.0231 1.0231 1.2020 1.2020 1.3155 1.3155 1.4722 1.4722 1.5366 1.5366 7.4224 7.4224 8.9521 8.9521 9.7148 9.7148 9.9451 9.9452 10.0165 10.0165 10.2908 10.2908 10.5928 10.5929 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 0.0000 0.0000 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 = 0.2000 0.2196-0.4800 ( 20965 PWs) bands (ev): -40.1439 -40.1439 -40.1160 -40.1160 -40.1003 -40.1003 -40.0758 -40.0758 -26.2331 -26.2331 -26.2286 -26.2286 -18.7554 -18.7554 -18.7526 -18.7526 -17.0868 -17.0868 -17.0133 -17.0133 -16.2870 -16.2870 -16.2356 -16.2356 -9.9315 -9.9315 -9.9124 -9.9124 -9.6820 -9.6820 -9.6675 -9.6675 -9.6471 -9.6471 -9.6231 -9.6231 -3.5488 -3.5488 -3.5320 -3.5320 -3.0585 -3.0585 -3.0162 -3.0162 -2.9567 -2.9567 -2.6827 -2.6827 0.1481 0.1481 0.1964 0.1964 0.5056 0.5056 0.5749 0.5749 0.6838 0.6838 0.8108 0.8108 0.8672 0.8672 1.0063 1.0063 1.3200 1.3200 1.3756 1.3756 1.4451 1.4451 1.4704 1.4704 7.8259 7.8259 8.7839 8.7839 9.8721 9.8721 9.9487 9.9487 10.2630 10.2630 10.5182 10.5182 10.6096 10.6096 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 0.0000 0.0000 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 = 0.2000 0.2196-0.2658 ( 20974 PWs) bands (ev): -40.1439 -40.1439 -40.1160 -40.1160 -40.1003 -40.1003 -40.0758 -40.0758 -26.2345 -26.2345 -26.2274 -26.2274 -18.7577 -18.7577 -18.7479 -18.7479 -17.0910 -17.0910 -17.0171 -17.0171 -16.2808 -16.2808 -16.2306 -16.2306 -9.9416 -9.9416 -9.9070 -9.9070 -9.6901 -9.6901 -9.6703 -9.6703 -9.6523 -9.6523 -9.6200 -9.6200 -3.5611 -3.5611 -3.5466 -3.5466 -3.1490 -3.1490 -3.1136 -3.1136 -2.8818 -2.8818 -2.6153 -2.6153 0.1492 0.1492 0.3028 0.3028 0.5201 0.5201 0.6611 0.6611 0.7535 0.7535 0.7857 0.7857 0.8646 0.8646 1.0846 1.0846 1.2632 1.2632 1.3395 1.3395 1.4505 1.4505 1.4888 1.4888 7.7254 7.7254 8.8915 8.8915 9.4993 9.4993 9.9509 9.9509 10.0201 10.0201 10.1595 10.1595 10.5673 10.5673 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 0.0000 0.0000 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 = 0.2000-0.4392 0.1033 ( 20946 PWs) bands (ev): -40.1439 -40.1439 -40.1160 -40.1160 -40.1003 -40.1003 -40.0758 -40.0758 -26.2356 -26.2356 -26.2263 -26.2263 -18.7575 -18.7575 -18.7440 -18.7440 -17.0990 -17.0990 -17.0213 -17.0213 -16.2766 -16.2766 -16.2274 -16.2274 -9.9485 -9.9485 -9.9012 -9.9012 -9.6990 -9.6990 -9.6718 -9.6718 -9.6477 -9.6477 -9.6192 -9.6192 -3.5354 -3.5354 -3.5166 -3.5166 -3.1990 -3.1990 -3.1962 -3.1962 -2.8485 -2.8485 -2.5724 -2.5724 0.2032 0.2032 0.3447 0.3447 0.5118 0.5118 0.6394 0.6394 0.7653 0.7653 0.8212 0.8212 1.0276 1.0276 1.0584 1.0584 1.0964 1.0964 1.2624 1.2624 1.4848 1.4848 1.5363 1.5363 8.2542 8.2542 8.3809 8.3809 9.1285 9.1285 9.6228 9.6228 10.0719 10.0719 10.2699 10.2699 10.5031 10.5032 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 0.0000 0.0000 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 = 0.2000-0.4392 0.3174 ( 20965 PWs) bands (ev): -40.1439 -40.1439 -40.1160 -40.1160 -40.1003 -40.1003 -40.0758 -40.0758 -26.2347 -26.2347 -26.2271 -26.2271 -18.7568 -18.7568 -18.7470 -18.7470 -17.0946 -17.0946 -17.0176 -17.0176 -16.2837 -16.2837 -16.2316 -16.2316 -9.9403 -9.9403 -9.9041 -9.9041 -9.6901 -9.6901 -9.6648 -9.6648 -9.6497 -9.6497 -9.6200 -9.6200 -3.5339 -3.5339 -3.5031 -3.5031 -3.1339 -3.1339 -3.1253 -3.1253 -2.8790 -2.8790 -2.6240 -2.6240 0.2022 0.2022 0.3349 0.3349 0.3963 0.3963 0.5953 0.5953 0.7378 0.7378 0.7618 0.7618 0.9255 0.9255 1.0304 1.0304 1.2242 1.2242 1.3101 1.3101 1.4595 1.4595 1.5143 1.5143 8.1233 8.1233 8.5800 8.5800 9.3204 9.3204 9.8311 9.8311 10.1516 10.1516 10.4238 10.4238 10.5919 10.5919 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 0.0000 0.0000 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 = 0.2000-0.4392-0.3251 ( 20976 PWs) bands (ev): -40.1439 -40.1439 -40.1160 -40.1160 -40.1003 -40.1003 -40.0758 -40.0758 -26.2334 -26.2334 -26.2281 -26.2281 -18.7547 -18.7547 -18.7516 -18.7516 -17.0902 -17.0902 -17.0139 -17.0139 -16.2907 -16.2907 -16.2359 -16.2359 -9.9298 -9.9298 -9.9095 -9.9095 -9.6806 -9.6806 -9.6613 -9.6613 -9.6453 -9.6453 -9.6241 -9.6241 -3.5282 -3.5282 -3.5017 -3.5017 -3.0267 -3.0267 -2.9874 -2.9874 -2.9811 -2.9811 -2.7036 -2.7036 0.2072 0.2072 0.2654 0.2654 0.3883 0.3883 0.4641 0.4641 0.6899 0.6899 0.8029 0.8029 0.8658 0.8658 0.9538 0.9538 1.3420 1.3420 1.3815 1.3815 1.4028 1.4028 1.4709 1.4709 8.0733 8.0733 8.6930 8.6930 9.7308 9.7308 9.7595 9.7595 10.4163 10.4163 10.5764 10.5764 10.7817 10.7818 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 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 20939 PWs) bands (ev): -40.1309 -40.1309 -40.1152 -40.1152 -40.1022 -40.1022 -40.0879 -40.0879 -26.2321 -26.2321 -26.2279 -26.2279 -18.7605 -18.7605 -18.7554 -18.7554 -17.0690 -17.0690 -17.0424 -17.0424 -16.2587 -16.2587 -16.2409 -16.2409 -9.9337 -9.9337 -9.9173 -9.9173 -9.6801 -9.6801 -9.6751 -9.6751 -9.6478 -9.6478 -9.6358 -9.6358 -3.6565 -3.6565 -3.6453 -3.6453 -3.0985 -3.0985 -3.0984 -3.0984 -2.8143 -2.8143 -2.6993 -2.6993 0.2619 0.2619 0.3434 0.3434 0.5616 0.5616 0.6954 0.6954 0.7325 0.7325 0.7792 0.7792 0.9881 0.9881 1.0667 1.0667 1.2057 1.2057 1.2836 1.2836 1.5560 1.5560 1.6069 1.6069 7.8860 7.8860 8.6853 8.6853 9.4980 9.4980 9.7280 9.7280 10.0145 10.0145 10.1859 10.1859 10.6463 10.6464 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 0.0000 0.0000 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 = 0.4000-0.0000 0.2142 ( 20952 PWs) bands (ev): -40.1308 -40.1308 -40.1152 -40.1152 -40.1022 -40.1022 -40.0879 -40.0879 -26.2314 -26.2314 -26.2283 -26.2283 -18.7611 -18.7611 -18.7575 -18.7575 -17.0655 -17.0655 -17.0388 -17.0388 -16.2638 -16.2638 -16.2459 -16.2459 -9.9287 -9.9287 -9.9157 -9.9157 -9.6767 -9.6767 -9.6696 -9.6696 -9.6470 -9.6470 -9.6320 -9.6320 -3.6140 -3.6140 -3.6024 -3.6024 -3.0891 -3.0891 -3.0749 -3.0749 -2.8404 -2.8404 -2.7280 -2.7280 0.1374 0.1374 0.1859 0.1859 0.6365 0.6365 0.6723 0.6723 0.7114 0.7114 0.8643 0.8643 0.9728 0.9728 1.0115 1.0115 1.2331 1.2331 1.2679 1.2679 1.5479 1.5479 1.5637 1.5637 8.1585 8.1585 8.9798 8.9798 9.6361 9.6361 9.8156 9.8156 9.9991 9.9991 10.0791 10.0791 10.7328 10.7328 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 0.0000 0.0000 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 = 0.4000-0.0000-0.4283 ( 20904 PWs) bands (ev): -40.1308 -40.1308 -40.1152 -40.1152 -40.1022 -40.1022 -40.0879 -40.0879 -26.2304 -26.2304 -26.2291 -26.2291 -18.7611 -18.7611 -18.7602 -18.7602 -17.0619 -17.0619 -17.0350 -17.0350 -16.2690 -16.2690 -16.2509 -16.2509 -9.9229 -9.9229 -9.9151 -9.9151 -9.6716 -9.6716 -9.6691 -9.6691 -9.6408 -9.6408 -9.6301 -9.6301 -3.5664 -3.5664 -3.5630 -3.5630 -3.0691 -3.0691 -3.0473 -3.0473 -2.8737 -2.8737 -2.7635 -2.7635 0.0392 0.0392 0.0629 0.0629 0.6335 0.6335 0.6367 0.6367 0.7765 0.7765 0.8618 0.8618 0.9173 0.9173 1.0224 1.0224 1.2267 1.2267 1.2968 1.2968 1.5112 1.5112 1.5454 1.5454 8.5545 8.5545 9.2904 9.2904 9.6864 9.6864 9.8009 9.8009 9.9871 9.9871 10.1143 10.1143 10.8063 10.8065 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 0.0000 0.0000 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 = 0.4000 0.2196-0.0516 ( 20950 PWs) bands (ev): -40.1308 -40.1308 -40.1152 -40.1152 -40.1022 -40.1022 -40.0879 -40.0879 -26.2318 -26.2318 -26.2279 -26.2279 -18.7598 -18.7598 -18.7547 -18.7547 -17.0723 -17.0723 -17.0441 -17.0441 -16.2603 -16.2603 -16.2420 -16.2420 -9.9312 -9.9312 -9.9133 -9.9133 -9.6773 -9.6773 -9.6683 -9.6683 -9.6493 -9.6493 -9.6351 -9.6351 -3.6028 -3.6028 -3.5927 -3.5927 -3.1448 -3.1448 -3.1387 -3.1387 -2.7924 -2.7924 -2.6831 -2.6831 0.2746 0.2746 0.3821 0.3821 0.4288 0.4288 0.5227 0.5227 0.7720 0.7720 0.9185 0.9185 0.9867 0.9867 1.0410 1.0410 1.1940 1.1940 1.2865 1.2865 1.5087 1.5087 1.5782 1.5782 8.2269 8.2269 9.0046 9.0046 9.4950 9.4950 9.6433 9.6433 9.8801 9.8801 9.9551 9.9551 10.6021 10.6022 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 0.0000 0.0000 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 = 0.4000 0.2196 0.1625 ( 20942 PWs) bands (ev): -40.1308 -40.1308 -40.1152 -40.1152 -40.1022 -40.1022 -40.0879 -40.0879 -26.2314 -26.2314 -26.2281 -26.2281 -18.7602 -18.7602 -18.7566 -18.7566 -17.0682 -17.0682 -17.0402 -17.0402 -16.2663 -16.2663 -16.2475 -16.2475 -9.9265 -9.9265 -9.9127 -9.9127 -9.6742 -9.6742 -9.6658 -9.6658 -9.6444 -9.6444 -9.6322 -9.6322 -3.5895 -3.5895 -3.5739 -3.5739 -3.0759 -3.0759 -3.0700 -3.0700 -2.8412 -2.8412 -2.7342 -2.7342 0.1618 0.1618 0.2113 0.2113 0.4729 0.4729 0.6177 0.6177 0.6878 0.6878 0.9192 0.9192 0.9700 0.9700 1.0776 1.0776 1.1878 1.1878 1.2919 1.2919 1.4963 1.4963 1.5484 1.5484 8.2623 8.2623 9.0106 9.0106 9.7092 9.7092 9.8007 9.8007 10.0464 10.0464 10.2776 10.2776 10.5505 10.5505 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 0.0000 0.0000 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 = 0.4000 0.2196-0.4800 ( 20942 PWs) bands (ev): -40.1308 -40.1308 -40.1152 -40.1152 -40.1022 -40.1022 -40.0879 -40.0879 -26.2305 -26.2305 -26.2288 -26.2288 -18.7603 -18.7603 -18.7592 -18.7592 -17.0646 -17.0646 -17.0365 -17.0365 -16.2719 -16.2719 -16.2523 -16.2523 -9.9207 -9.9207 -9.9120 -9.9120 -9.6694 -9.6694 -9.6636 -9.6636 -9.6399 -9.6399 -9.6295 -9.6295 -3.5463 -3.5463 -3.5402 -3.5402 -3.0411 -3.0411 -3.0237 -3.0237 -2.8905 -2.8905 -2.7816 -2.7816 0.0788 0.0788 0.0949 0.0949 0.4977 0.4977 0.5943 0.5943 0.6868 0.6868 0.8745 0.8745 0.9739 0.9739 1.0484 1.0484 1.2075 1.2075 1.3254 1.3254 1.4790 1.4790 1.5130 1.5130 8.6065 8.6065 9.2222 9.2222 9.7779 9.7779 9.9267 9.9267 10.0673 10.0673 10.2814 10.2814 10.7422 10.7423 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 0.0000 0.0000 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 = 0.4000 0.2196-0.2658 ( 20950 PWs) bands (ev): -40.1308 -40.1308 -40.1152 -40.1152 -40.1022 -40.1022 -40.0879 -40.0879 -26.2311 -26.2311 -26.2284 -26.2284 -18.7604 -18.7604 -18.7567 -18.7567 -17.0687 -17.0687 -17.0405 -17.0405 -16.2659 -16.2659 -16.2467 -16.2467 -9.9261 -9.9261 -9.9116 -9.9116 -9.6706 -9.6706 -9.6664 -9.6664 -9.6472 -9.6472 -9.6320 -9.6320 -3.5587 -3.5587 -3.5520 -3.5520 -3.1339 -3.1339 -3.1206 -3.1206 -2.8170 -2.8170 -2.7131 -2.7131 0.1529 0.1529 0.2233 0.2233 0.4863 0.4863 0.5641 0.5641 0.7826 0.7826 0.8731 0.8731 0.9680 0.9680 1.0188 1.0188 1.2360 1.2360 1.2766 1.2766 1.5024 1.5024 1.5401 1.5401 8.5723 8.5723 9.2717 9.2717 9.6003 9.6003 9.7067 9.7067 9.8358 9.8358 9.9020 9.9020 10.7303 10.7303 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 0.0000 0.0000 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 = 0.4000-0.4392 0.1033 ( 20964 PWs) bands (ev): -40.1308 -40.1308 -40.1152 -40.1152 -40.1022 -40.1022 -40.0879 -40.0879 -26.2316 -26.2316 -26.2280 -26.2280 -18.7591 -18.7591 -18.7539 -18.7539 -17.0756 -17.0756 -17.0459 -17.0459 -16.2619 -16.2619 -16.2431 -16.2431 -9.9285 -9.9285 -9.9100 -9.9100 -9.6722 -9.6722 -9.6648 -9.6648 -9.6475 -9.6475 -9.6363 -9.6363 -3.5345 -3.5345 -3.5252 -3.5252 -3.1954 -3.1954 -3.1948 -3.1948 -2.7773 -2.7773 -2.6712 -2.6712 0.2850 0.2850 0.3085 0.3085 0.4519 0.4519 0.4717 0.4717 0.7454 0.7454 0.9192 0.9192 0.9380 0.9380 1.0825 1.0825 1.1921 1.1921 1.3165 1.3165 1.4644 1.4644 1.5348 1.5348 8.9637 8.9637 8.9896 8.9896 9.3884 9.3884 9.7257 9.7257 9.7900 9.7900 9.8521 9.8521 10.3925 10.3925 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 0.0000 0.0000 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 = 0.4000-0.4392 0.3174 ( 20955 PWs) bands (ev): -40.1308 -40.1308 -40.1152 -40.1152 -40.1022 -40.1022 -40.0879 -40.0879 -26.2311 -26.2311 -26.2282 -26.2282 -18.7595 -18.7595 -18.7558 -18.7558 -17.0714 -17.0714 -17.0420 -17.0420 -16.2683 -16.2683 -16.2484 -16.2484 -9.9237 -9.9237 -9.9092 -9.9092 -9.6695 -9.6695 -9.6609 -9.6609 -9.6448 -9.6448 -9.6317 -9.6317 -3.5314 -3.5314 -3.5186 -3.5186 -3.1259 -3.1259 -3.1220 -3.1220 -2.8161 -2.8161 -2.7170 -2.7170 0.1980 0.1980 0.2298 0.2298 0.3960 0.3960 0.5499 0.5499 0.6642 0.6642 0.8551 0.8551 0.9831 0.9831 1.1094 1.1094 1.1888 1.1888 1.3315 1.3315 1.4531 1.4531 1.5029 1.5029 8.7756 8.7756 9.1259 9.1259 9.5590 9.5590 9.8852 9.8852 9.9993 9.9993 10.1433 10.1433 10.4960 10.4961 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 0.0000 0.0000 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 = 0.4000-0.4392-0.3251 ( 20940 PWs) bands (ev): -40.1308 -40.1308 -40.1152 -40.1152 -40.1022 -40.1022 -40.0879 -40.0879 -26.2306 -26.2306 -26.2286 -26.2286 -18.7594 -18.7594 -18.7582 -18.7582 -17.0672 -17.0672 -17.0380 -17.0380 -16.2747 -16.2747 -16.2537 -16.2537 -9.9181 -9.9181 -9.9095 -9.9095 -9.6661 -9.6661 -9.6603 -9.6603 -9.6377 -9.6377 -9.6286 -9.6286 -3.5295 -3.5295 -3.5174 -3.5174 -3.0133 -3.0133 -2.9964 -2.9964 -2.9069 -2.9069 -2.7982 -2.7982 0.1396 0.1396 0.1415 0.1415 0.3753 0.3753 0.5283 0.5283 0.6218 0.6218 0.8728 0.8728 0.9485 0.9485 1.1237 1.1237 1.1906 1.1906 1.3681 1.3681 1.4352 1.4352 1.4688 1.4688 8.7363 8.7363 9.1098 9.1098 9.8631 9.8631 10.0491 10.0491 10.2820 10.2820 10.2918 10.2918 10.6207 10.6207 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 0.0000 0.0000 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 4.6005 ev ! total energy = -377.67853007 Ry Harris-Foulkes estimate = -377.67853007 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -175.89344647 Ry hartree contribution = 112.98198804 Ry xc contribution = -88.81316753 Ry ewald contribution = -225.95390412 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file KLi2xHOx3.save init_run : 8.70s CPU 8.85s WALL ( 1 calls) electrons : 313.88s CPU 325.79s WALL ( 1 calls) Called by init_run: wfcinit : 7.94s CPU 8.01s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 270.66s CPU 280.95s WALL ( 17 calls) sum_band : 41.12s CPU 41.98s WALL ( 17 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.16s CPU 0.16s WALL ( 18 calls) newd : 1.81s CPU 2.58s WALL ( 18 calls) mix_rho : 0.19s CPU 0.18s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.36s CPU 1.40s WALL ( 1050 calls) cegterg : 256.55s CPU 266.50s WALL ( 510 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.90s WALL ( 510 calls) addusdens : 1.37s CPU 2.00s WALL ( 17 calls) Called by *egterg: h_psi : 186.77s CPU 188.04s WALL ( 2445 calls) s_psi : 10.27s CPU 10.30s WALL ( 2445 calls) g_psi : 0.47s CPU 0.52s WALL ( 1905 calls) cdiaghg : 29.38s CPU 29.67s WALL ( 2415 calls) cegterg:over : 12.80s CPU 12.84s WALL ( 1905 calls) cegterg:upda : 13.05s CPU 12.93s WALL ( 1905 calls) cegterg:last : 4.05s CPU 4.10s WALL ( 510 calls) cdiaghg:chol : 1.70s CPU 1.74s WALL ( 2415 calls) cdiaghg:inve : 1.22s CPU 1.20s WALL ( 2415 calls) cdiaghg:para : 2.18s CPU 2.23s WALL ( 4830 calls) Called by h_psi: h_psi:vloc : 163.17s CPU 164.33s WALL ( 2445 calls) h_psi:vnl : 22.54s CPU 22.55s WALL ( 2445 calls) add_vuspsi : 11.11s CPU 11.17s WALL ( 2445 calls) General routines calbec : 15.40s CPU 15.38s WALL ( 2955 calls) fft : 0.32s CPU 0.33s WALL ( 338 calls) fftw : 183.13s CPU 184.42s WALL ( 552052 calls) Parallel routines fft_scatter : 49.73s CPU 50.54s WALL ( 552390 calls) PWSCF : 5m31.16s CPU 5m46.09s WALL This run was terminated on: 19:15:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=