Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:38:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 46 12 3088 3088 433 Max 47 47 13 3101 3101 441 Sum 3363 3363 909 222797 222797 31463 bravais-lattice index = 14 lattice parameter (alat) = 9.0699 a.u. unit-cell volume = 1577.6446 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 9.069929 celldm(2)= 1.246000 celldm(3)= 1.700121 celldm(4)= 0.060648 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 1.246000 0.000000 ) a(3) = ( 0.000000 0.103109 1.696991 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.802568 -0.048764 ) b(3) = ( 0.000000 0.000000 0.589278 ) 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 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 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) K 9.00 39.09830 K( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1964261), wk = 0.0333333 k( 3) = ( 0.0000000 0.2006421 -0.0121910), wk = 0.0333333 k( 4) = ( 0.0000000 0.2006421 0.1842351), wk = 0.0333333 k( 5) = ( 0.0000000 0.2006421 -0.2086170), wk = 0.0333333 k( 6) = ( 0.0000000 -0.4012842 0.0243819), wk = 0.0166667 k( 7) = ( 0.0000000 -0.4012842 0.2208080), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.1964261), wk = 0.0666667 k( 10) = ( 0.2000000 0.2006421 -0.0121910), wk = 0.0666667 k( 11) = ( 0.2000000 0.2006421 0.1842351), wk = 0.0666667 k( 12) = ( 0.2000000 0.2006421 -0.2086170), wk = 0.0666667 k( 13) = ( 0.2000000 -0.4012842 0.0243819), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4012842 0.2208080), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.1964261), wk = 0.0666667 k( 17) = ( 0.4000000 0.2006421 -0.0121910), wk = 0.0666667 k( 18) = ( 0.4000000 0.2006421 0.1842351), wk = 0.0666667 k( 19) = ( 0.4000000 0.2006421 -0.2086170), wk = 0.0666667 k( 20) = ( 0.4000000 -0.4012842 0.0243819), wk = 0.0333333 k( 21) = ( 0.4000000 -0.4012842 0.2208080), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 222797 G-vectors FFT dimensions: ( 60, 75, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 796, 120) NL pseudopotentials 2.26 Mb ( 398, 372) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 3089) G-vector shells 0.02 Mb ( 2993) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.83 Mb ( 796, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.36 Mb ( 372, 2, 120) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.95090, renormalised to 100.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 17.5 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 51.3 secs total energy = -516.97763728 Ry Harris-Foulkes estimate = -520.28209043 Ry estimated scf accuracy < 4.53932551 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 4.2 total cpu time spent up to now is 83.7 secs total energy = -517.92577674 Ry Harris-Foulkes estimate = -520.34447244 Ry estimated scf accuracy < 5.08437488 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 4.0 total cpu time spent up to now is 106.5 secs total energy = -518.36470307 Ry Harris-Foulkes estimate = -518.53420075 Ry estimated scf accuracy < 0.45625091 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 5.2 total cpu time spent up to now is 144.4 secs total energy = -518.96065165 Ry Harris-Foulkes estimate = -519.11333874 Ry estimated scf accuracy < 0.34640650 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 163.9 secs total energy = -518.95543739 Ry Harris-Foulkes estimate = -518.98312535 Ry estimated scf accuracy < 0.06085720 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-05, avg # of iterations = 5.3 total cpu time spent up to now is 202.4 secs total energy = -519.01890781 Ry Harris-Foulkes estimate = -519.02921419 Ry estimated scf accuracy < 0.04618040 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 1.0 total cpu time spent up to now is 221.2 secs total energy = -519.00889530 Ry Harris-Foulkes estimate = -519.01953889 Ry estimated scf accuracy < 0.02554672 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 4.0 total cpu time spent up to now is 250.4 secs total energy = -519.01622022 Ry Harris-Foulkes estimate = -519.01643850 Ry estimated scf accuracy < 0.00035190 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 5.9 total cpu time spent up to now is 287.2 secs total energy = -519.01647723 Ry Harris-Foulkes estimate = -519.01650154 Ry estimated scf accuracy < 0.00007595 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-08, avg # of iterations = 1.0 total cpu time spent up to now is 306.1 secs total energy = -519.01647574 Ry Harris-Foulkes estimate = -519.01648077 Ry estimated scf accuracy < 0.00002374 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 333.4 secs total energy = -519.01648354 Ry Harris-Foulkes estimate = -519.01648442 Ry estimated scf accuracy < 0.00000270 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 356.4 secs total energy = -519.01648332 Ry Harris-Foulkes estimate = -519.01648379 Ry estimated scf accuracy < 0.00000095 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-10, avg # of iterations = 3.1 total cpu time spent up to now is 386.3 secs total energy = -519.01648366 Ry Harris-Foulkes estimate = -519.01648384 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 3.2 total cpu time spent up to now is 409.7 secs total energy = -519.01648371 Ry Harris-Foulkes estimate = -519.01648371 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 4.0 total cpu time spent up to now is 442.9 secs total energy = -519.01648373 Ry Harris-Foulkes estimate = -519.01648375 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 2.8 total cpu time spent up to now is 463.9 secs total energy = -519.01648373 Ry Harris-Foulkes estimate = -519.01648373 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 489.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27859 PWs) bands (ev): -38.3794 -38.3794 -38.3727 -38.3727 -24.0102 -24.0102 -23.9929 -23.9929 -16.3225 -16.3225 -15.6922 -15.6922 -15.1335 -15.1335 -14.6928 -14.6928 -14.3645 -14.3645 -14.1662 -14.1662 -13.0472 -13.0472 -12.9862 -12.9862 -12.6263 -12.6263 -12.4602 -12.4602 -7.7188 -7.7188 -7.6613 -7.6613 -7.4729 -7.4729 -7.4199 -7.4199 -7.4091 -7.4091 -7.3736 -7.3736 -5.2909 -5.2909 -4.2744 -4.2744 -3.0894 -3.0894 -2.5593 -2.5593 -2.3380 -2.3380 -2.0426 -2.0426 -1.0677 -1.0677 -0.7398 -0.7398 -0.2178 -0.2178 -0.1574 -0.1574 0.0903 0.0903 0.4217 0.4217 0.4950 0.4950 1.0870 1.0870 1.1251 1.1251 1.2414 1.2414 1.2724 1.2724 1.6727 1.6727 1.6999 1.6999 2.1002 2.1002 2.1356 2.1356 2.3028 2.3028 2.3498 2.3498 2.4966 2.4966 2.5391 2.5391 2.9800 2.9800 3.0472 3.0472 3.1112 3.1112 3.3387 3.3387 3.4232 3.4232 8.4770 8.4770 11.0274 11.0274 11.3186 11.3186 11.5580 11.5580 11.7620 11.7620 12.0504 12.0504 12.2098 12.2098 12.3214 12.3214 12.5448 12.5448 12.7172 12.7172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1964 ( 27905 PWs) bands (ev): -38.3794 -38.3794 -38.3728 -38.3728 -24.0100 -24.0100 -23.9931 -23.9931 -16.2654 -16.2653 -15.8644 -15.8642 -14.8802 -14.8794 -14.6935 -14.6925 -14.5156 -14.5151 -14.1662 -14.1662 -13.0250 -13.0247 -12.9893 -12.9891 -12.6398 -12.6398 -12.4557 -12.4556 -7.7306 -7.7273 -7.6565 -7.6538 -7.4850 -7.4807 -7.4198 -7.4162 -7.4043 -7.4020 -7.3697 -7.3648 -5.1039 -5.1027 -4.5996 -4.5984 -2.8417 -2.8401 -2.5624 -2.5595 -2.4742 -2.4729 -2.0592 -2.0591 -1.0082 -1.0079 -0.6576 -0.6552 -0.3981 -0.3962 -0.1767 -0.1753 0.2648 0.2682 0.4500 0.4509 0.6493 0.6511 0.8885 0.8925 1.0072 1.0115 1.2662 1.2686 1.3748 1.3837 1.4460 1.4537 1.8676 1.8706 2.0203 2.0291 2.2014 2.2019 2.2712 2.2757 2.3652 2.3672 2.4241 2.4261 2.6223 2.6265 2.9328 2.9454 3.0808 3.0918 3.1056 3.1108 3.2517 3.2575 3.4486 3.4547 8.9473 8.9473 10.0192 10.0194 11.5064 11.5092 11.6796 11.6816 11.8515 11.8530 12.0671 12.0709 12.2614 12.2664 12.3750 12.3811 12.5176 12.5180 12.7867 12.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006-0.0122 ( 27860 PWs) bands (ev): -38.3794 -38.3794 -38.3728 -38.3728 -24.0100 -24.0100 -23.9928 -23.9928 -16.3206 -16.3206 -15.6915 -15.6915 -15.1337 -15.1337 -14.6929 -14.6929 -14.3646 -14.3645 -14.1671 -14.1670 -13.1450 -13.1447 -12.8899 -12.8896 -12.6297 -12.6297 -12.4645 -12.4645 -7.7213 -7.7174 -7.6614 -7.6597 -7.4754 -7.4717 -7.4223 -7.4176 -7.4100 -7.4054 -7.3738 -7.3717 -5.2799 -5.2798 -4.2610 -4.2606 -3.0769 -3.0769 -2.5570 -2.5562 -2.3401 -2.3399 -2.0499 -2.0496 -1.0078 -1.0075 -0.6739 -0.6737 -0.1618 -0.1606 -0.0626 -0.0624 0.2134 0.2143 0.3594 0.3609 0.5041 0.5072 0.9462 0.9492 1.0902 1.0971 1.1925 1.1955 1.2221 1.2235 1.6675 1.6720 1.7144 1.7154 1.8775 1.8830 2.1112 2.1117 2.1659 2.1681 2.3899 2.3913 2.5104 2.5171 2.6036 2.6100 2.9233 2.9291 2.9729 2.9820 3.1592 3.1609 3.2608 3.2620 3.4272 3.4297 8.9324 8.9324 11.0177 11.0185 11.4960 11.4975 11.5142 11.5164 11.8109 11.8119 11.9315 11.9362 12.1028 12.1038 12.3566 12.3571 12.4709 12.4735 12.8182 12.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006 0.1842 ( 27867 PWs) bands (ev): -38.3794 -38.3794 -38.3728 -38.3728 -24.0098 -24.0098 -23.9930 -23.9930 -16.2624 -16.2623 -15.8653 -15.8650 -14.8801 -14.8793 -14.6937 -14.6927 -14.5158 -14.5152 -14.1671 -14.1670 -13.1291 -13.1286 -12.8872 -12.8867 -12.6428 -12.6427 -12.4594 -12.4594 -7.7323 -7.7269 -7.6557 -7.6534 -7.4865 -7.4801 -7.4231 -7.4131 -7.4035 -7.4004 -7.3684 -7.3642 -5.0906 -5.0896 -4.5898 -4.5884 -2.8364 -2.8343 -2.5589 -2.5553 -2.4601 -2.4585 -2.0687 -2.0686 -0.9475 -0.9474 -0.6075 -0.6057 -0.3032 -0.3017 -0.0424 -0.0408 0.2025 0.2057 0.4187 0.4198 0.7363 0.7379 0.8871 0.8917 0.9816 0.9879 1.1939 1.1953 1.2322 1.2404 1.4285 1.4376 1.8084 1.8192 1.8884 1.8940 2.1054 2.1075 2.1533 2.1562 2.4097 2.4135 2.4974 2.4998 2.6184 2.6215 2.9548 2.9678 3.0076 3.0114 3.1167 3.1270 3.2109 3.2159 3.4516 3.4544 9.2983 9.2985 10.3522 10.3530 11.4480 11.4527 11.5500 11.5512 11.8556 11.8567 12.0100 12.0103 12.2248 12.2282 12.3725 12.3752 12.5714 12.5777 12.7156 12.7212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006-0.2086 ( 27860 PWs) bands (ev): -38.3794 -38.3794 -38.3728 -38.3728 -24.0098 -24.0098 -23.9930 -23.9930 -16.2629 -16.2627 -15.8643 -15.8640 -14.8805 -14.8797 -14.6937 -14.6925 -14.5169 -14.5164 -14.1670 -14.1670 -13.1233 -13.1230 -12.8959 -12.8955 -12.6379 -12.6379 -12.4600 -12.4599 -7.7318 -7.7285 -7.6568 -7.6527 -7.4859 -7.4819 -7.4183 -7.4163 -7.4044 -7.4017 -7.3696 -7.3635 -5.0926 -5.0915 -4.5865 -4.5852 -2.8255 -2.8237 -2.5785 -2.5748 -2.4496 -2.4478 -2.0603 -2.0599 -0.9542 -0.9536 -0.5751 -0.5731 -0.3689 -0.3680 -0.0447 -0.0444 0.2366 0.2388 0.5240 0.5281 0.6135 0.6183 0.8426 0.8472 0.9969 0.9990 1.2127 1.2212 1.2568 1.2643 1.3998 1.4049 1.7692 1.7733 1.9605 1.9730 2.1626 2.1668 2.1705 2.1761 2.3560 2.3585 2.4525 2.4613 2.6521 2.6547 2.9027 2.9161 3.0060 3.0145 3.1429 3.1494 3.2041 3.2052 3.4670 3.4702 9.3799 9.3800 10.1936 10.1938 11.4485 11.4511 11.6930 11.6944 11.8112 11.8121 12.0201 12.0247 12.2333 12.2380 12.2524 12.2542 12.6906 12.6957 12.8792 12.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4013 0.0244 ( 27840 PWs) bands (ev): -38.3794 -38.3794 -38.3728 -38.3728 -24.0099 -24.0099 -23.9928 -23.9928 -16.3186 -16.3186 -15.6907 -15.6907 -15.1339 -15.1339 -14.6931 -14.6931 -14.3646 -14.3646 -14.1679 -14.1679 -13.1956 -13.1956 -12.8397 -12.8397 -12.6336 -12.6336 -12.4688 -12.4688 -7.7198 -7.7198 -7.6598 -7.6598 -7.4740 -7.4740 -7.4191 -7.4191 -7.4073 -7.4073 -7.3719 -7.3719 -5.2684 -5.2684 -4.2471 -4.2471 -3.0664 -3.0664 -2.5515 -2.5515 -2.3424 -2.3424 -2.0566 -2.0566 -0.9560 -0.9560 -0.6003 -0.6003 -0.1567 -0.1567 0.1791 0.1791 0.2828 0.2828 0.4169 0.4169 0.5760 0.5760 0.7251 0.7251 0.9520 0.9520 1.0654 1.0654 1.2209 1.2209 1.5975 1.5975 1.6859 1.6859 1.7773 1.7773 2.0595 2.0595 2.1071 2.1071 2.3747 2.3747 2.5235 2.5235 2.7193 2.7193 2.8915 2.8915 2.9060 2.9060 3.1544 3.1544 3.2105 3.2105 3.4344 3.4344 9.7002 9.7002 10.5284 10.5284 11.1663 11.1663 11.7831 11.7831 11.9290 11.9291 12.0395 12.0395 12.0461 12.0461 12.3526 12.3526 12.7070 12.7070 12.8211 12.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4013 0.2208 ( 27842 PWs) bands (ev): -38.3794 -38.3794 -38.3728 -38.3728 -24.0097 -24.0097 -23.9930 -23.9930 -16.2598 -16.2597 -15.8652 -15.8649 -14.8805 -14.8797 -14.6939 -14.6928 -14.5171 -14.5165 -14.1679 -14.1679 -13.1747 -13.1745 -12.8464 -12.8463 -12.6404 -12.6404 -12.4637 -12.4637 -7.7321 -7.7292 -7.6558 -7.6526 -7.4861 -7.4823 -7.4190 -7.4145 -7.4035 -7.4018 -7.3683 -7.3630 -5.0790 -5.0781 -4.5765 -4.5752 -2.8249 -2.8227 -2.5711 -2.5672 -2.4337 -2.4319 -2.0705 -2.0703 -0.8978 -0.8975 -0.5174 -0.5163 -0.2802 -0.2794 0.1535 0.1540 0.2122 0.2145 0.4835 0.4871 0.7473 0.7497 0.8368 0.8388 0.8805 0.8838 0.9919 0.9969 1.2063 1.2117 1.4097 1.4112 1.6551 1.6562 1.8768 1.8836 2.0548 2.0590 2.0828 2.0842 2.3805 2.3814 2.4986 2.5005 2.6958 2.6972 2.9232 2.9240 2.9640 2.9753 3.1265 3.1356 3.1698 3.1703 3.4713 3.4719 9.9710 9.9715 10.6983 10.6991 10.7635 10.7647 11.4260 11.4268 11.8257 11.8273 12.0055 12.0068 12.3769 12.3840 12.4809 12.4877 12.5891 12.5922 12.9171 12.9184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27853 PWs) bands (ev): -38.3788 -38.3788 -38.3734 -38.3734 -24.0077 -24.0077 -23.9938 -23.9938 -16.2238 -16.2237 -15.5880 -15.5879 -15.2659 -15.2648 -14.7298 -14.7283 -14.3756 -14.3750 -14.2747 -14.2739 -13.0400 -13.0396 -12.9912 -12.9912 -12.6103 -12.6098 -12.4789 -12.4786 -7.7200 -7.7177 -7.6719 -7.6662 -7.4707 -7.4687 -7.4440 -7.4421 -7.4008 -7.3937 -7.3652 -7.3638 -5.1064 -5.1052 -4.0566 -4.0561 -3.4363 -3.4330 -2.6581 -2.6569 -2.2093 -2.2079 -1.9423 -1.9397 -1.0266 -1.0229 -0.6512 -0.6510 -0.2914 -0.2872 -0.0828 -0.0796 -0.0011 0.0013 0.3758 0.3765 0.5001 0.5008 1.1129 1.1152 1.1433 1.1434 1.2240 1.2302 1.4628 1.4659 1.5726 1.5748 1.6662 1.6694 1.9479 1.9490 2.0304 2.0351 2.2847 2.2868 2.4194 2.4233 2.4604 2.4619 2.5520 2.5525 2.8961 2.8974 3.0652 3.0663 3.1112 3.1123 3.3261 3.3267 3.4347 3.4364 8.9536 8.9536 11.2272 11.2289 11.2448 11.2454 11.5938 11.5952 11.6134 11.6149 11.9174 11.9178 12.2280 12.2303 12.3291 12.3328 12.4437 12.4464 12.6889 12.6905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1964 ( 27863 PWs) bands (ev): -38.3788 -38.3788 -38.3734 -38.3734 -24.0076 -24.0076 -23.9939 -23.9939 -16.1695 -16.1694 -15.7830 -15.7828 -15.0251 -15.0241 -14.7591 -14.7587 -14.4771 -14.4766 -14.2506 -14.2498 -13.0249 -13.0245 -12.9942 -12.9940 -12.6201 -12.6195 -12.4749 -12.4746 -7.7274 -7.7236 -7.6663 -7.6622 -7.4780 -7.4751 -7.4402 -7.4367 -7.3978 -7.3919 -7.3661 -7.3600 -4.9342 -4.9330 -4.4445 -4.4433 -3.1159 -3.1130 -2.7746 -2.7732 -2.2272 -2.2257 -1.9255 -1.9234 -0.9902 -0.9859 -0.5593 -0.5588 -0.3479 -0.3438 -0.3299 -0.3265 0.3110 0.3140 0.4427 0.4463 0.6408 0.6424 0.8997 0.9028 0.9808 0.9841 1.2328 1.2348 1.3525 1.3592 1.4580 1.4631 1.8157 1.8213 1.9757 1.9851 2.1048 2.1072 2.2721 2.2761 2.4225 2.4254 2.4323 2.4378 2.6243 2.6291 2.9224 2.9283 2.9867 2.9897 3.0892 3.0955 3.2925 3.2962 3.4721 3.4761 9.3605 9.3607 10.3247 10.3248 11.3761 11.3786 11.5489 11.5506 11.8215 11.8234 11.9580 11.9597 12.1933 12.1955 12.4443 12.4478 12.5336 12.5371 12.6385 12.6397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006-0.0122 ( 27821 PWs) bands (ev): -38.3788 -38.3788 -38.3734 -38.3734 -24.0076 -24.0076 -23.9937 -23.9937 -16.2217 -16.2216 -15.5871 -15.5869 -15.2650 -15.2639 -14.7290 -14.7275 -14.3760 -14.3755 -14.2765 -14.2757 -13.1216 -13.1212 -12.9147 -12.9145 -12.6149 -12.6143 -12.4839 -12.4836 -7.7189 -7.7151 -7.6703 -7.6652 -7.4702 -7.4667 -7.4409 -7.4377 -7.3991 -7.3916 -7.3647 -7.3625 -5.0938 -5.0926 -4.0439 -4.0433 -3.4154 -3.4120 -2.6412 -2.6398 -2.2153 -2.2137 -1.9573 -1.9547 -0.9566 -0.9520 -0.5865 -0.5855 -0.2023 -0.1972 -0.0708 -0.0673 0.1091 0.1117 0.3727 0.3762 0.4787 0.4818 0.9291 0.9324 1.0478 1.0526 1.1362 1.1412 1.4782 1.4800 1.5722 1.5751 1.6852 1.6873 1.8102 1.8162 1.9410 1.9424 2.2259 2.2295 2.3851 2.3885 2.4637 2.4697 2.6279 2.6331 2.9138 2.9168 2.9963 2.9994 3.1579 3.1587 3.2733 3.2745 3.4458 3.4475 9.3421 9.3425 11.0589 11.0602 11.4934 11.4951 11.5381 11.5406 11.7329 11.7347 11.8689 11.8715 12.2383 12.2413 12.3847 12.3880 12.4997 12.5028 12.7101 12.7140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006 0.1842 ( 27859 PWs) bands (ev): -38.3788 -38.3788 -38.3734 -38.3734 -24.0075 -24.0075 -23.9939 -23.9939 -16.1666 -16.1665 -15.7828 -15.7826 -15.0254 -15.0244 -14.7573 -14.7569 -14.4776 -14.4770 -14.2524 -14.2516 -13.1108 -13.1103 -12.9142 -12.9138 -12.6239 -12.6233 -12.4795 -12.4792 -7.7264 -7.7217 -7.6648 -7.6607 -7.4768 -7.4736 -7.4373 -7.4322 -7.3967 -7.3904 -7.3645 -7.3584 -4.9211 -4.9199 -4.4338 -4.4324 -3.0958 -3.0925 -2.7505 -2.7493 -2.2364 -2.2352 -1.9386 -1.9366 -0.9126 -0.9076 -0.5121 -0.5115 -0.2925 -0.2886 -0.2234 -0.2181 0.2948 0.2982 0.4808 0.4836 0.6054 0.6084 0.8070 0.8081 1.0337 1.0377 1.1030 1.1050 1.2721 1.2767 1.4176 1.4231 1.7410 1.7471 1.8385 1.8394 2.0514 2.0548 2.2160 2.2197 2.4067 2.4096 2.4878 2.4897 2.6672 2.6721 2.9290 2.9355 3.0236 3.0285 3.0905 3.0996 3.2394 3.2440 3.4609 3.4637 9.6748 9.6752 10.5614 10.5620 11.3102 11.3137 11.4811 11.4825 11.8231 11.8253 11.9719 11.9755 12.2394 12.2398 12.3742 12.3759 12.6296 12.6316 12.7763 12.7823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006-0.2086 ( 27850 PWs) bands (ev): -38.3788 -38.3788 -38.3734 -38.3734 -24.0075 -24.0075 -23.9939 -23.9939 -16.1668 -16.1667 -15.7823 -15.7821 -15.0249 -15.0239 -14.7576 -14.7572 -14.4793 -14.4787 -14.2519 -14.2511 -13.1063 -13.1059 -12.9205 -12.9203 -12.6206 -12.6200 -12.4798 -12.4795 -7.7263 -7.7228 -7.6655 -7.6609 -7.4776 -7.4741 -7.4373 -7.4326 -7.3965 -7.3909 -7.3648 -7.3586 -4.9203 -4.9190 -4.4328 -4.4316 -3.0910 -3.0880 -2.7589 -2.7571 -2.2318 -2.2301 -1.9279 -1.9259 -0.9210 -0.9160 -0.4894 -0.4884 -0.3085 -0.3055 -0.2465 -0.2409 0.3101 0.3138 0.4703 0.4736 0.6397 0.6417 0.8277 0.8303 0.8969 0.8987 1.1797 1.1839 1.3012 1.3077 1.3762 1.3782 1.7729 1.7793 1.8362 1.8426 2.0879 2.0911 2.2133 2.2175 2.3747 2.3768 2.4610 2.4663 2.6877 2.6922 2.9045 2.9111 2.9853 2.9873 3.1094 3.1131 3.2645 3.2667 3.4818 3.4836 9.7131 9.7134 10.4698 10.4701 11.4346 11.4374 11.5427 11.5444 11.7929 11.7954 11.9163 11.9195 12.1894 12.1913 12.3980 12.3987 12.5962 12.6000 12.7601 12.7613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4013 0.0244 ( 27874 PWs) bands (ev): -38.3788 -38.3788 -38.3734 -38.3734 -24.0075 -24.0075 -23.9937 -23.9937 -16.2195 -16.2195 -15.5861 -15.5860 -15.2641 -15.2630 -14.7283 -14.7267 -14.3764 -14.3759 -14.2783 -14.2776 -13.1645 -13.1642 -12.8767 -12.8766 -12.6195 -12.6190 -12.4887 -12.4884 -7.7164 -7.7135 -7.6687 -7.6645 -7.4674 -7.4656 -7.4376 -7.4347 -7.3971 -7.3896 -7.3636 -7.3625 -5.0808 -5.0796 -4.0311 -4.0305 -3.3949 -3.3915 -2.6246 -2.6231 -2.2216 -2.2198 -1.9702 -1.9676 -0.8949 -0.8892 -0.5015 -0.4999 -0.0740 -0.0694 -0.0628 -0.0602 0.2449 0.2470 0.4232 0.4240 0.4422 0.4433 0.7903 0.7929 0.8300 0.8308 1.0545 1.0574 1.4615 1.4643 1.5828 1.5847 1.5955 1.5994 1.7290 1.7295 1.8881 1.8894 2.1737 2.1775 2.3861 2.3882 2.4597 2.4667 2.7059 2.7132 2.9171 2.9198 2.9682 2.9689 3.1030 3.1041 3.2877 3.2886 3.4536 3.4546 9.9929 9.9931 10.7267 10.7268 11.1137 11.1143 11.8043 11.8059 11.8575 11.8603 11.9860 11.9865 12.2318 12.2338 12.5189 12.5195 12.5792 12.5794 12.7212 12.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4013 0.2208 ( 27859 PWs) bands (ev): -38.3788 -38.3788 -38.3734 -38.3734 -24.0074 -24.0074 -23.9938 -23.9938 -16.1639 -16.1638 -15.7821 -15.7819 -15.0253 -15.0243 -14.7557 -14.7553 -14.4798 -14.4792 -14.2537 -14.2529 -13.1498 -13.1495 -12.8831 -12.8830 -12.6239 -12.6233 -12.4845 -12.4842 -7.7246 -7.7214 -7.6640 -7.6595 -7.4754 -7.4726 -7.4338 -7.4294 -7.3949 -7.3897 -7.3635 -7.3575 -4.9068 -4.9056 -4.4219 -4.4205 -3.0716 -3.0683 -2.7358 -2.7341 -2.2388 -2.2375 -1.9410 -1.9391 -0.8468 -0.8408 -0.4267 -0.4259 -0.2284 -0.2246 -0.1309 -0.1239 0.3013 0.3040 0.4893 0.4919 0.6467 0.6491 0.7288 0.7320 0.8310 0.8340 1.0755 1.0775 1.2520 1.2561 1.3509 1.3522 1.5960 1.6005 1.7797 1.7827 2.0276 2.0317 2.1574 2.1608 2.3867 2.3885 2.4977 2.5004 2.7341 2.7403 2.9115 2.9144 3.0039 3.0103 3.1110 3.1149 3.2273 3.2303 3.4718 3.4724 10.2087 10.2093 10.8457 10.8462 10.8874 10.8878 11.4739 11.4747 11.6963 11.6988 12.1424 12.1465 12.3820 12.3841 12.4431 12.4447 12.5858 12.5878 12.8074 12.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27808 PWs) bands (ev): -38.3771 -38.3771 -38.3750 -38.3750 -24.0022 -24.0022 -23.9969 -23.9969 -15.9528 -15.9526 -15.5890 -15.5883 -15.3042 -15.3039 -14.9457 -14.9448 -14.3996 -14.3985 -14.3969 -14.3954 -13.0236 -13.0232 -13.0050 -13.0049 -12.5716 -12.5709 -12.5231 -12.5225 -7.7129 -7.7072 -7.6928 -7.6853 -7.4702 -7.4668 -7.4621 -7.4604 -7.3838 -7.3779 -7.3658 -7.3628 -4.6385 -4.6362 -4.0405 -4.0374 -3.5536 -3.5527 -3.0383 -3.0373 -1.9491 -1.9463 -1.8317 -1.8284 -0.8820 -0.8755 -0.5995 -0.5929 -0.3519 -0.3502 -0.0681 -0.0678 0.1119 0.1154 0.4061 0.4063 0.4233 0.4238 0.9072 0.9081 1.0380 1.0395 1.0903 1.0908 1.4836 1.4940 1.6082 1.6143 1.7143 1.7163 1.7364 1.7408 1.9903 1.9966 2.1736 2.1759 2.4508 2.4516 2.4597 2.4618 2.6812 2.6834 2.7879 2.7899 3.1194 3.1222 3.1727 3.1757 3.3489 3.3507 3.4240 3.4261 10.0251 10.0253 11.0297 11.0301 11.2217 11.2226 11.2491 11.2511 11.7092 11.7113 11.8548 11.8559 12.1741 12.1750 12.2778 12.2798 12.4783 12.4823 12.6296 12.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1964 ( 27822 PWs) bands (ev): -38.3771 -38.3771 -38.3750 -38.3750 -24.0021 -24.0021 -23.9969 -23.9969 -15.9157 -15.9156 -15.6816 -15.6812 -15.2059 -15.2057 -14.9939 -14.9936 -14.4254 -14.4250 -14.3642 -14.3639 -13.0194 -13.0191 -13.0066 -13.0064 -12.5748 -12.5740 -12.5214 -12.5209 -7.7145 -7.7079 -7.6896 -7.6826 -7.4746 -7.4647 -7.4598 -7.4515 -7.3857 -7.3836 -7.3706 -7.3645 -4.5487 -4.5473 -4.2707 -4.2696 -3.3522 -3.3510 -3.1211 -3.1203 -1.9261 -1.9258 -1.7998 -1.7980 -0.8735 -0.8665 -0.6437 -0.6375 -0.2911 -0.2881 -0.1535 -0.1530 0.2795 0.2831 0.4190 0.4212 0.5510 0.5519 0.8056 0.8080 0.9560 0.9603 1.0416 1.0460 1.2516 1.2571 1.3831 1.3850 1.7924 1.7953 1.8803 1.8839 2.1328 2.1375 2.2333 2.2353 2.4565 2.4584 2.4696 2.4719 2.7331 2.7380 2.8299 2.8335 3.0077 3.0088 3.0522 3.0550 3.4022 3.4038 3.4752 3.4771 10.2898 10.2903 10.9217 10.9227 11.1812 11.1828 11.2659 11.2674 11.5866 11.5872 11.7094 11.7126 12.0917 12.0950 12.1813 12.1824 12.4829 12.4845 12.6218 12.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006-0.0122 ( 27872 PWs) bands (ev): -38.3771 -38.3771 -38.3750 -38.3750 -24.0021 -24.0021 -23.9968 -23.9968 -15.9504 -15.9502 -15.5868 -15.5861 -15.3027 -15.3023 -14.9435 -14.9427 -14.4013 -14.4005 -14.3989 -14.3978 -13.0596 -13.0594 -12.9802 -12.9801 -12.5777 -12.5770 -12.5293 -12.5287 -7.7086 -7.7032 -7.6888 -7.6822 -7.4668 -7.4633 -7.4568 -7.4552 -7.3783 -7.3733 -7.3615 -7.3588 -4.6208 -4.6185 -4.0171 -4.0140 -3.5354 -3.5344 -3.0085 -3.0074 -1.9638 -1.9609 -1.8534 -1.8500 -0.8125 -0.8052 -0.5432 -0.5360 -0.2923 -0.2891 -0.0014 -0.0004 0.1578 0.1608 0.3623 0.3648 0.4351 0.4393 0.7762 0.7767 0.9511 0.9531 0.9802 0.9834 1.4275 1.4371 1.5578 1.5662 1.6716 1.6777 1.7301 1.7350 1.9168 1.9203 2.1599 2.1621 2.4125 2.4148 2.4396 2.4428 2.7517 2.7561 2.8819 2.8852 3.0557 3.0585 3.1230 3.1246 3.3605 3.3621 3.4391 3.4406 10.3043 10.3052 11.1206 11.1210 11.2235 11.2257 11.4603 11.4608 11.8174 11.8187 11.9766 11.9794 12.1143 12.1195 12.2126 12.2161 12.3599 12.3613 12.5511 12.5529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006 0.1842 ( 27819 PWs) bands (ev): -38.3771 -38.3771 -38.3750 -38.3750 -24.0020 -24.0020 -23.9968 -23.9968 -15.9130 -15.9130 -15.6790 -15.6787 -15.2059 -15.2057 -14.9913 -14.9909 -14.4267 -14.4263 -14.3666 -14.3662 -13.0566 -13.0564 -12.9809 -12.9808 -12.5804 -12.5797 -12.5274 -12.5268 -7.7101 -7.7041 -7.6854 -7.6789 -7.4703 -7.4625 -7.4535 -7.4461 -7.3816 -7.3794 -7.3663 -7.3605 -4.5308 -4.5293 -4.2516 -4.2505 -3.3283 -3.3268 -3.0937 -3.0929 -1.9438 -1.9433 -1.8175 -1.8156 -0.7991 -0.7913 -0.5797 -0.5731 -0.2542 -0.2506 -0.0883 -0.0878 0.3296 0.3326 0.4248 0.4281 0.5340 0.5357 0.7097 0.7115 0.8575 0.8602 0.9541 0.9578 1.2289 1.2337 1.3549 1.3576 1.6303 1.6344 1.7052 1.7078 2.1558 2.1593 2.2413 2.2450 2.4576 2.4611 2.5071 2.5082 2.7931 2.7981 2.9025 2.9063 3.0200 3.0225 3.0575 3.0631 3.3398 3.3415 3.4332 3.4352 10.5382 10.5393 10.9817 10.9826 11.2075 11.2098 11.3548 11.3566 11.6044 11.6055 11.8102 11.8128 12.1923 12.1943 12.2148 12.2179 12.5608 12.5633 12.6494 12.6530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006-0.2086 ( 27826 PWs) bands (ev): -38.3771 -38.3771 -38.3750 -38.3750 -24.0020 -24.0020 -23.9968 -23.9968 -15.9129 -15.9129 -15.6792 -15.6788 -15.2052 -15.2049 -14.9919 -14.9915 -14.4277 -14.4272 -14.3660 -14.3657 -13.0552 -13.0549 -12.9832 -12.9831 -12.5791 -12.5783 -12.5271 -12.5265 -7.7110 -7.7046 -7.6864 -7.6796 -7.4716 -7.4620 -7.4562 -7.4478 -7.3803 -7.3784 -7.3656 -7.3599 -4.5280 -4.5265 -4.2524 -4.2513 -3.3265 -3.3253 -3.0958 -3.0950 -1.9387 -1.9382 -1.8119 -1.8102 -0.8005 -0.7928 -0.5881 -0.5815 -0.2262 -0.2214 -0.1009 -0.0996 0.2946 0.3001 0.3793 0.3807 0.5463 0.5479 0.7437 0.7462 0.8772 0.8813 0.9706 0.9752 1.2113 1.2135 1.3201 1.3210 1.6951 1.6971 1.7468 1.7520 2.1214 2.1269 2.2039 2.2055 2.4464 2.4509 2.4879 2.4927 2.7872 2.7926 2.9001 2.9043 2.9892 2.9918 3.0468 3.0470 3.3852 3.3870 3.4688 3.4696 10.5049 10.5056 11.0334 11.0344 11.2787 11.2796 11.4470 11.4485 11.6411 11.6423 11.7924 11.7949 12.1286 12.1294 12.2614 12.2635 12.3401 12.3425 12.5072 12.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4013 0.0244 ( 27872 PWs) bands (ev): -38.3771 -38.3771 -38.3750 -38.3750 -24.0020 -24.0020 -23.9967 -23.9967 -15.9480 -15.9477 -15.5846 -15.5839 -15.3011 -15.3007 -14.9414 -14.9406 -14.4028 -14.4017 -14.4016 -14.4003 -13.0806 -13.0803 -12.9705 -12.9704 -12.5839 -12.5832 -12.5354 -12.5348 -7.7038 -7.6986 -7.6855 -7.6794 -7.4622 -7.4587 -7.4526 -7.4510 -7.3727 -7.3683 -7.3574 -7.3550 -4.6029 -4.6006 -3.9938 -3.9906 -3.5167 -3.5158 -2.9780 -2.9769 -1.9787 -1.9756 -1.8743 -1.8708 -0.7376 -0.7293 -0.4571 -0.4491 -0.2158 -0.2128 0.0710 0.0711 0.1909 0.1917 0.3107 0.3109 0.3889 0.3931 0.7403 0.7410 0.7720 0.7754 0.9170 0.9180 1.3743 1.3825 1.4956 1.5008 1.6435 1.6471 1.6777 1.6813 1.8683 1.8708 2.1324 2.1349 2.4257 2.4271 2.4342 2.4385 2.8078 2.8134 2.9726 2.9746 2.9806 2.9810 3.0475 3.0496 3.3847 3.3854 3.4503 3.4511 10.7289 10.7294 11.2501 11.2505 11.2538 11.2540 11.4233 11.4248 11.9426 11.9438 11.9444 11.9471 12.2017 12.2026 12.2682 12.2701 12.3772 12.3777 12.3850 12.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4013 0.2208 ( 27827 PWs) bands (ev): -38.3771 -38.3771 -38.3750 -38.3750 -24.0020 -24.0020 -23.9968 -23.9968 -15.9102 -15.9101 -15.6766 -15.6763 -15.2052 -15.2050 -14.9893 -14.9889 -14.4290 -14.4286 -14.3684 -14.3681 -13.0764 -13.0761 -12.9737 -12.9736 -12.5845 -12.5838 -12.5331 -12.5326 -7.7062 -7.7004 -7.6828 -7.6764 -7.4667 -7.4578 -7.4516 -7.4429 -7.3759 -7.3741 -7.3616 -7.3560 -4.5100 -4.5084 -4.2331 -4.2320 -3.3026 -3.3011 -3.0678 -3.0669 -1.9557 -1.9552 -1.8291 -1.8273 -0.7198 -0.7111 -0.5007 -0.4938 -0.1678 -0.1632 -0.0205 -0.0194 0.2364 0.2380 0.4059 0.4076 0.5150 0.5175 0.6650 0.6676 0.7859 0.7903 0.9044 0.9074 1.2242 1.2290 1.3131 1.3168 1.5176 1.5204 1.5322 1.5361 2.1408 2.1450 2.2147 2.2164 2.4704 2.4741 2.5240 2.5271 2.8345 2.8399 2.9306 2.9341 3.0012 3.0064 3.0722 3.0738 3.3290 3.3309 3.4264 3.4271 10.8189 10.8192 11.1816 11.1825 11.2339 11.2347 11.4176 11.4191 11.6692 11.6701 12.0079 12.0090 12.2268 12.2294 12.3702 12.3721 12.3989 12.4010 12.4956 12.4989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5265 ev ! total energy = -519.01648373 Ry Harris-Foulkes estimate = -519.01648373 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.39922343 Ry hartree contribution = 154.38880214 Ry xc contribution = -131.42091553 Ry ewald contribution = -331.58514692 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file KLiSi2O5.save init_run : 17.88s CPU 11.16s WALL ( 1 calls) electrons : 664.68s CPU 471.67s WALL ( 1 calls) Called by init_run: wfcinit : 15.84s CPU 9.89s WALL ( 1 calls) potinit : 0.37s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 532.96s CPU 403.44s WALL ( 17 calls) sum_band : 121.13s CPU 62.70s WALL ( 17 calls) v_of_rho : 0.59s CPU 0.30s WALL ( 18 calls) v_h : 0.06s CPU 0.04s WALL ( 18 calls) v_xc : 0.52s CPU 0.26s WALL ( 18 calls) newd : 9.70s CPU 5.06s WALL ( 18 calls) mix_rho : 0.52s CPU 0.29s WALL ( 17 calls) Called by c_bands: init_us_2 : 2.20s CPU 1.18s WALL ( 735 calls) cegterg : 509.07s CPU 391.00s WALL ( 357 calls) Called by sum_band: sum_band:bec : 10.14s CPU 5.19s WALL ( 357 calls) addusdens : 3.51s CPU 2.21s WALL ( 17 calls) Called by *egterg: h_psi : 366.48s CPU 253.32s WALL ( 1659 calls) s_psi : 18.04s CPU 15.24s WALL ( 1659 calls) g_psi : 0.38s CPU 0.38s WALL ( 1281 calls) cdiaghg : 81.64s CPU 80.46s WALL ( 1638 calls) cegterg:over : 18.36s CPU 18.35s WALL ( 1281 calls) cegterg:upda : 15.29s CPU 14.40s WALL ( 1281 calls) cegterg:last : 4.48s CPU 4.46s WALL ( 357 calls) cdiaghg:chol : 2.89s CPU 3.03s WALL ( 1638 calls) cdiaghg:inve : 2.28s CPU 2.28s WALL ( 1638 calls) cdiaghg:para : 5.69s CPU 5.57s WALL ( 3276 calls) Called by h_psi: h_psi:vloc : 320.85s CPU 216.87s WALL ( 1659 calls) h_psi:vnl : 44.45s CPU 35.64s WALL ( 1659 calls) add_vuspsi : 21.10s CPU 16.98s WALL ( 1659 calls) General routines calbec : 39.61s CPU 26.94s WALL ( 2016 calls) fft : 1.72s CPU 0.91s WALL ( 338 calls) fftw : 395.54s CPU 253.48s WALL ( 568936 calls) Parallel routines fft_scatter : 268.63s CPU 185.73s WALL ( 569274 calls) PWSCF : 11m41.47s CPU 8m28.08s WALL This run was terminated on: 6:47: 1 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=