Program PWSCF v.5.1.1 starts on 7Dec2015 at 0:28:16 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 64 17 2528 2528 369 Max 65 65 18 2531 2531 376 Sum 3083 3083 851 121393 121393 17881 bravais-lattice index = 14 lattice parameter (alat) = 10.4729 a.u. unit-cell volume = 862.8741 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.472873 celldm(2)= 1.000000 celldm(3)= 0.873871 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.510947 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.510947 0.859612 0.000000 ) a(3) = ( 0.000000 0.000000 0.873871 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.594393 -0.000000 ) b(2) = ( 0.000000 1.163316 -0.000000 ) b(3) = ( 0.000000 0.000000 1.144333 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 O read from file: /home/autes/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. # 3 for Li read from file: /home/autes/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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4369357 ) 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: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2288666), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4577333), wk = 0.0160000 k( 4) = ( 0.0000000 0.2326631 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2326631 0.2288666), wk = 0.0320000 k( 6) = ( 0.0000000 0.2326631 0.4577333), wk = 0.0320000 k( 7) = ( 0.0000000 0.4653262 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4653262 0.2288666), wk = 0.0320000 k( 9) = ( 0.0000000 0.4653262 0.4577333), wk = 0.0320000 k( 10) = ( 0.2000000 0.1188786 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1188786 0.2288666), wk = 0.0320000 k( 12) = ( 0.2000000 0.1188786 0.4577333), wk = 0.0320000 k( 13) = ( 0.2000000 0.3515417 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3515417 0.2288666), wk = 0.0320000 k( 15) = ( 0.2000000 0.3515417 0.4577333), wk = 0.0320000 k( 16) = ( 0.2000000 0.5842048 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5842048 0.2288666), wk = 0.0320000 k( 18) = ( 0.2000000 0.5842048 0.4577333), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464476 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3464476 0.2288666), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464476 0.4577333), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1137845 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1137845 0.2288666), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1137845 0.4577333), wk = 0.0320000 k( 25) = ( 0.4000000 0.2377572 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2377572 0.2288666), wk = 0.0320000 k( 27) = ( 0.4000000 0.2377572 0.4577333), wk = 0.0320000 k( 28) = ( 0.4000000 0.4704203 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4704203 0.2288666), wk = 0.0320000 k( 30) = ( 0.4000000 0.4704203 0.4577333), wk = 0.0320000 k( 31) = ( 0.4000000 0.7030834 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.7030834 0.2288666), wk = 0.0320000 k( 33) = ( 0.4000000 0.7030834 0.4577333), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2275690 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2275690 0.2288666), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2275690 0.4577333), wk = 0.0320000 k( 37) = ( 0.4000000 0.0050941 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0050941 0.2288666), wk = 0.0320000 k( 39) = ( 0.4000000 0.0050941 0.4577333), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 121393 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 640, 68) NL pseudopotentials 0.82 Mb ( 320, 168) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2530) G-vector shells 0.01 Mb ( 1251) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.66 Mb ( 640, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.35 Mb ( 168, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 55.98016, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 66.4 secs per-process dynamical memory: 53.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 96.7 secs total energy = -277.69346101 Ry Harris-Foulkes estimate = -278.98375593 Ry estimated scf accuracy < 3.05165590 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 2.7 total cpu time spent up to now is 122.4 secs total energy = -278.11393589 Ry Harris-Foulkes estimate = -278.17809761 Ry estimated scf accuracy < 0.20133198 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 5.0 total cpu time spent up to now is 174.9 secs total energy = -278.23320922 Ry Harris-Foulkes estimate = -278.24769607 Ry estimated scf accuracy < 0.06341928 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 1.3 total cpu time spent up to now is 199.2 secs total energy = -278.23432512 Ry Harris-Foulkes estimate = -278.23636166 Ry estimated scf accuracy < 0.02255259 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.3 total cpu time spent up to now is 248.4 secs total energy = -278.23688870 Ry Harris-Foulkes estimate = -278.25432776 Ry estimated scf accuracy < 0.04847710 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 1.8 total cpu time spent up to now is 273.9 secs total energy = -278.23400637 Ry Harris-Foulkes estimate = -278.23926542 Ry estimated scf accuracy < 0.01323132 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 3.1 total cpu time spent up to now is 308.4 secs total energy = -278.24109577 Ry Harris-Foulkes estimate = -278.24116870 Ry estimated scf accuracy < 0.00140175 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 2.2 total cpu time spent up to now is 336.4 secs total energy = -278.24074865 Ry Harris-Foulkes estimate = -278.24114676 Ry estimated scf accuracy < 0.00118252 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 1.1 total cpu time spent up to now is 363.2 secs total energy = -278.24070206 Ry Harris-Foulkes estimate = -278.24083025 Ry estimated scf accuracy < 0.00025297 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 3.2 total cpu time spent up to now is 404.4 secs total energy = -278.24084976 Ry Harris-Foulkes estimate = -278.24089248 Ry estimated scf accuracy < 0.00009504 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 427.7 secs total energy = -278.24084703 Ry Harris-Foulkes estimate = -278.24085733 Ry estimated scf accuracy < 0.00001423 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 4.0 total cpu time spent up to now is 474.9 secs total energy = -278.24087743 Ry Harris-Foulkes estimate = -278.24088424 Ry estimated scf accuracy < 0.00006302 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 1.0 total cpu time spent up to now is 499.1 secs total energy = -278.24087081 Ry Harris-Foulkes estimate = -278.24087765 Ry estimated scf accuracy < 0.00004790 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 1.1 total cpu time spent up to now is 523.3 secs total energy = -278.24086483 Ry Harris-Foulkes estimate = -278.24087162 Ry estimated scf accuracy < 0.00002662 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 560.1 secs total energy = -278.24086743 Ry Harris-Foulkes estimate = -278.24086778 Ry estimated scf accuracy < 0.00000358 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-09, avg # of iterations = 1.2 total cpu time spent up to now is 583.9 secs total energy = -278.24086604 Ry Harris-Foulkes estimate = -278.24086747 Ry estimated scf accuracy < 0.00000273 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-09, avg # of iterations = 4.6 total cpu time spent up to now is 625.1 secs total energy = -278.24086695 Ry Harris-Foulkes estimate = -278.24086707 Ry estimated scf accuracy < 0.00000051 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-10, avg # of iterations = 2.9 total cpu time spent up to now is 652.0 secs total energy = -278.24086703 Ry Harris-Foulkes estimate = -278.24086701 Ry estimated scf accuracy < 0.00000033 Ry iteration # 19 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 1.1 total cpu time spent up to now is 676.9 secs total energy = -278.24086684 Ry Harris-Foulkes estimate = -278.24086703 Ry estimated scf accuracy < 0.00000038 Ry iteration # 20 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 4.1 total cpu time spent up to now is 707.5 secs total energy = -278.24086695 Ry Harris-Foulkes estimate = -278.24086695 Ry estimated scf accuracy < 0.00000007 Ry iteration # 21 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.3 total cpu time spent up to now is 742.0 secs total energy = -278.24086691 Ry Harris-Foulkes estimate = -278.24086699 Ry estimated scf accuracy < 0.00000020 Ry iteration # 22 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 781.0 secs total energy = -278.24086680 Ry Harris-Foulkes estimate = -278.24086709 Ry estimated scf accuracy < 0.00000052 Ry iteration # 23 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 820.4 secs total energy = -278.24086695 Ry Harris-Foulkes estimate = -278.24086698 Ry estimated scf accuracy < 0.00000011 Ry iteration # 24 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 1.0 total cpu time spent up to now is 841.4 secs total energy = -278.24086692 Ry Harris-Foulkes estimate = -278.24086696 Ry estimated scf accuracy < 0.00000005 Ry iteration # 25 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 875.5 secs total energy = -278.24086693 Ry Harris-Foulkes estimate = -278.24086697 Ry estimated scf accuracy < 0.00000008 Ry iteration # 26 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-11, avg # of iterations = 4.4 total cpu time spent up to now is 909.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15229 PWs) bands (ev): -39.0202 -39.0202 -38.9997 -38.9997 -38.9986 -38.9986 -38.9970 -38.9970 -15.7831 -15.7831 -14.2847 -14.2847 -13.6215 -13.6215 -13.3290 -13.3290 -12.9970 -12.9970 -12.9657 -12.9657 -4.7067 -4.7067 -2.2495 -2.2495 -1.8633 -1.8633 -1.4036 -1.4036 -1.1746 -1.1746 0.0900 0.0900 0.4114 0.4114 0.4714 0.4714 1.0734 1.0734 1.4135 1.4135 1.7122 1.7122 1.9826 1.9826 2.1072 2.1072 2.2736 2.2736 2.5627 2.5627 2.6004 2.6004 2.7603 2.7603 2.7777 2.7777 7.0077 7.0077 10.2763 10.2763 11.2098 11.2098 11.9839 11.9839 12.1745 12.1745 12.7120 12.7120 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 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 0.2289 ( 15237 PWs) bands (ev): -39.0179 -39.0179 -38.9996 -38.9996 -38.9991 -38.9991 -38.9987 -38.9987 -15.6685 -15.6685 -14.4770 -14.4770 -13.5715 -13.5715 -13.3490 -13.3490 -12.9953 -12.9953 -12.9700 -12.9700 -4.5419 -4.5419 -2.8750 -2.8750 -1.3669 -1.3669 -1.1908 -1.1908 -1.0573 -1.0573 0.2231 0.2231 0.2423 0.2423 0.3321 0.3321 1.1539 1.1539 1.5337 1.5337 1.5407 1.5407 2.1013 2.1013 2.1126 2.1126 2.2101 2.2101 2.4045 2.4045 2.5530 2.5530 2.7072 2.7072 2.8220 2.8220 7.4810 7.4810 10.0359 10.0359 11.4315 11.4315 11.8192 11.8192 12.1857 12.1857 12.4371 12.4371 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 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 0.4577 ( 15216 PWs) bands (ev): -39.0121 -39.0121 -39.0049 -39.0049 -38.9993 -38.9993 -38.9989 -38.9989 -15.3487 -15.3487 -14.9028 -14.9028 -13.4845 -13.4845 -13.4047 -13.4047 -12.9896 -12.9896 -12.9799 -12.9799 -4.1404 -4.1404 -3.5851 -3.5851 -0.8177 -0.8177 -0.7280 -0.7280 -0.5687 -0.5687 -0.2556 -0.2556 -0.1824 -0.1824 0.3049 0.3049 1.2503 1.2503 1.3581 1.3581 1.7519 1.7519 1.7948 1.7948 2.1536 2.1536 2.1591 2.1591 2.3364 2.3364 2.4384 2.4384 2.9132 2.9132 2.9408 2.9408 8.4651 8.4651 9.4014 9.4014 11.1722 11.1722 11.3141 11.3141 12.0947 12.0947 12.4101 12.4101 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 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 0.2327-0.0000 ( 15229 PWs) bands (ev): -39.0187 -39.0187 -39.0036 -39.0036 -38.9968 -38.9968 -38.9963 -38.9963 -15.7633 -15.7631 -14.2916 -14.2904 -13.6858 -13.6852 -13.2817 -13.2805 -13.0138 -13.0129 -12.9648 -12.9645 -4.6860 -4.6853 -2.2246 -2.2214 -1.8853 -1.8628 -1.4564 -1.4351 -1.0457 -1.0423 0.0903 0.1201 0.4319 0.4378 0.5610 0.5887 1.0995 1.1011 1.5063 1.5148 1.7353 1.7398 1.8124 1.8216 1.9772 1.9839 2.2666 2.2718 2.3965 2.3984 2.5787 2.5806 2.7197 2.7286 2.7571 2.7664 7.4245 7.4272 10.2877 10.2950 10.9265 10.9790 11.9188 11.9217 12.0207 12.0264 12.4468 12.4530 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 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 0.2327 0.2289 ( 15231 PWs) bands (ev): -39.0166 -39.0166 -39.0029 -39.0029 -38.9987 -38.9987 -38.9971 -38.9971 -15.6496 -15.6496 -14.4782 -14.4775 -13.6283 -13.6281 -13.3134 -13.3124 -13.0114 -13.0107 -12.9713 -12.9710 -4.5287 -4.5284 -2.8589 -2.8582 -1.4352 -1.4041 -1.1456 -1.1144 -0.9361 -0.9283 0.1638 0.1728 0.2495 0.2710 0.4949 0.5221 1.1294 1.1311 1.5432 1.5515 1.5967 1.6017 1.8733 1.8788 2.0038 2.0100 2.2393 2.2417 2.3063 2.3119 2.5909 2.5983 2.6631 2.6732 2.8131 2.8220 7.8020 7.8030 10.0650 10.0689 10.8939 10.9437 11.7434 11.7587 11.9843 11.9924 12.3011 12.3120 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 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 0.2327 0.4577 ( 15217 PWs) bands (ev): -39.0110 -39.0110 -39.0042 -39.0042 -39.0011 -39.0011 -38.9989 -38.9989 -15.3334 -15.3333 -14.8943 -14.8940 -13.5164 -13.5163 -13.4002 -13.3997 -13.0023 -13.0019 -12.9866 -12.9864 -4.1341 -4.1339 -3.5737 -3.5734 -0.8369 -0.8157 -0.6524 -0.6362 -0.5517 -0.5317 -0.2115 -0.2013 -0.0666 -0.0585 0.3498 0.3574 1.2410 1.2461 1.4153 1.4216 1.5436 1.5495 1.7294 1.7330 2.1279 2.1312 2.1752 2.1784 2.3245 2.3288 2.4563 2.4584 2.8252 2.8293 2.9088 2.9109 8.6682 8.6691 9.5261 9.5272 10.7495 10.7725 11.0832 11.0968 11.9057 11.9276 11.9677 11.9884 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 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 0.4653-0.0000 ( 15227 PWs) bands (ev): -39.0147 -39.0147 -39.0091 -39.0091 -38.9962 -38.9962 -38.9953 -38.9953 -15.7294 -15.7293 -14.3058 -14.3050 -13.7627 -13.7622 -13.2279 -13.2271 -13.0347 -13.0342 -12.9686 -12.9682 -4.6504 -4.6499 -2.1546 -2.1526 -1.8398 -1.8135 -1.6385 -1.6136 -0.8136 -0.8112 0.1989 0.2071 0.5629 0.5864 0.7147 0.7418 1.0740 1.0752 1.2904 1.2933 1.6327 1.6343 1.7412 1.7438 1.9702 1.9711 2.0544 2.0580 2.4439 2.4541 2.5124 2.5252 2.6569 2.6669 2.7780 2.7870 8.2003 8.2039 9.8880 9.8904 10.5946 10.6098 11.5750 11.5789 11.7878 11.7934 12.3046 12.3123 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 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 0.4653 0.2289 ( 15230 PWs) bands (ev): -39.0129 -39.0129 -39.0078 -39.0078 -38.9979 -38.9979 -38.9967 -38.9967 -15.6177 -15.6176 -14.4814 -14.4809 -13.6993 -13.6990 -13.2741 -13.2733 -13.0334 -13.0329 -12.9774 -12.9771 -4.5060 -4.5057 -2.8198 -2.8195 -1.4294 -1.4105 -1.1630 -1.1444 -0.7251 -0.7206 0.1147 0.1189 0.4717 0.4876 0.7156 0.7302 1.0295 1.0346 1.3149 1.3164 1.5624 1.5641 1.6388 1.6457 2.0218 2.0280 2.1599 2.1619 2.4593 2.4666 2.4755 2.4781 2.6744 2.6817 2.7863 2.7948 8.3847 8.3861 9.7840 9.7858 10.6562 10.6739 11.2020 11.2196 11.6483 11.6552 12.0822 12.1006 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 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 0.4653 0.4577 ( 15235 PWs) bands (ev): -39.0082 -39.0082 -39.0045 -39.0045 -39.0024 -39.0024 -39.0001 -39.0001 -15.3076 -15.3076 -14.8803 -14.8801 -13.5604 -13.5603 -13.4004 -13.4000 -13.0213 -13.0209 -12.9988 -12.9986 -4.1207 -4.1203 -3.5482 -3.5478 -0.8177 -0.7999 -0.6393 -0.6206 -0.4099 -0.3978 -0.1477 -0.1351 0.1355 0.1516 0.4723 0.4787 1.0938 1.1021 1.2801 1.2866 1.4989 1.5044 1.5765 1.5810 2.1925 2.1938 2.2808 2.2859 2.3383 2.3443 2.5102 2.5128 2.6539 2.6582 2.7764 2.7782 8.9710 8.9728 9.6029 9.6041 10.5574 10.5662 10.7893 10.7994 11.2458 11.2593 11.4300 11.4527 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 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 0.1189-0.0000 ( 15229 PWs) bands (ev): -39.0187 -39.0187 -39.0036 -39.0036 -38.9968 -38.9968 -38.9963 -38.9963 -15.7633 -15.7631 -14.2916 -14.2904 -13.6858 -13.6852 -13.2817 -13.2805 -13.0138 -13.0129 -12.9648 -12.9645 -4.6860 -4.6853 -2.2246 -2.2214 -1.8853 -1.8628 -1.4564 -1.4351 -1.0457 -1.0423 0.0903 0.1201 0.4319 0.4378 0.5610 0.5887 1.0995 1.1011 1.5063 1.5148 1.7353 1.7398 1.8124 1.8216 1.9772 1.9839 2.2666 2.2718 2.3965 2.3984 2.5787 2.5806 2.7197 2.7286 2.7571 2.7664 7.4245 7.4272 10.2877 10.2950 10.9265 10.9790 11.9188 11.9217 12.0207 12.0264 12.4468 12.4530 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 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 0.1189 0.2289 ( 15231 PWs) bands (ev): -39.0166 -39.0166 -39.0029 -39.0029 -38.9987 -38.9987 -38.9971 -38.9971 -15.6496 -15.6496 -14.4782 -14.4775 -13.6283 -13.6281 -13.3134 -13.3124 -13.0114 -13.0107 -12.9713 -12.9710 -4.5287 -4.5284 -2.8589 -2.8582 -1.4352 -1.4041 -1.1456 -1.1144 -0.9361 -0.9283 0.1638 0.1728 0.2495 0.2710 0.4949 0.5221 1.1294 1.1311 1.5432 1.5515 1.5967 1.6017 1.8733 1.8788 2.0038 2.0100 2.2393 2.2417 2.3063 2.3119 2.5909 2.5983 2.6631 2.6732 2.8131 2.8220 7.8020 7.8030 10.0650 10.0689 10.8939 10.9437 11.7434 11.7587 11.9843 11.9924 12.3011 12.3120 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 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 0.1189 0.4577 ( 15217 PWs) bands (ev): -39.0110 -39.0110 -39.0042 -39.0042 -39.0011 -39.0011 -38.9989 -38.9989 -15.3334 -15.3333 -14.8943 -14.8940 -13.5164 -13.5163 -13.4002 -13.3997 -13.0023 -13.0019 -12.9866 -12.9864 -4.1341 -4.1339 -3.5737 -3.5734 -0.8369 -0.8157 -0.6524 -0.6362 -0.5517 -0.5317 -0.2115 -0.2013 -0.0666 -0.0585 0.3498 0.3574 1.2410 1.2461 1.4153 1.4216 1.5436 1.5495 1.7294 1.7330 2.1279 2.1312 2.1752 2.1784 2.3245 2.3288 2.4563 2.4584 2.8252 2.8293 2.9088 2.9109 8.6682 8.6691 9.5261 9.5272 10.7495 10.7725 11.0832 11.0968 11.9057 11.9276 11.9677 11.9884 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 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 0.3515-0.0000 ( 15247 PWs) bands (ev): -39.0151 -39.0151 -39.0087 -39.0087 -38.9964 -38.9964 -38.9952 -38.9952 -15.7332 -15.7331 -14.3049 -14.3038 -13.7588 -13.7581 -13.2246 -13.2241 -13.0517 -13.0515 -12.9507 -12.9506 -4.6516 -4.6511 -2.1434 -2.1423 -1.8601 -1.8325 -1.5946 -1.5683 -0.9674 -0.9666 0.3349 0.3690 0.3755 0.3779 0.7924 0.8257 1.0560 1.0568 1.4147 1.4241 1.6507 1.6510 1.7795 1.7867 1.8350 1.8389 2.1134 2.1207 2.3982 2.4078 2.5449 2.5522 2.6312 2.6375 2.8381 2.8506 8.0165 8.0197 9.9788 9.9807 10.6260 10.6482 11.6355 11.6424 11.6861 11.7122 12.5120 12.5131 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 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 0.3515 0.2289 ( 15236 PWs) bands (ev): -39.0133 -39.0133 -39.0074 -39.0074 -38.9981 -38.9981 -38.9965 -38.9965 -15.6213 -15.6213 -14.4816 -14.4810 -13.6957 -13.6954 -13.2738 -13.2733 -13.0434 -13.0433 -12.9617 -12.9617 -4.5053 -4.5052 -2.8178 -2.8178 -1.4252 -1.3991 -1.1204 -1.0944 -0.8909 -0.8896 0.1587 0.1613 0.3638 0.3894 0.7280 0.7529 1.1282 1.1284 1.3738 1.3855 1.6144 1.6241 1.6276 1.6293 1.9381 1.9440 2.1746 2.1787 2.3963 2.4046 2.5710 2.5765 2.5990 2.6009 2.8610 2.8698 8.2481 8.2493 9.8010 9.8017 10.6880 10.7126 11.4556 11.4595 11.5532 11.5573 12.2478 12.2481 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 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 0.3515 0.4577 ( 15247 PWs) bands (ev): -39.0086 -39.0086 -39.0040 -39.0040 -39.0028 -39.0028 -38.9998 -38.9998 -15.3106 -15.3106 -14.8822 -14.8820 -13.5590 -13.5589 -13.4013 -13.4010 -13.0204 -13.0204 -12.9892 -12.9892 -4.1186 -4.1183 -3.5469 -3.5467 -0.7249 -0.7010 -0.6551 -0.6535 -0.5056 -0.4887 -0.2667 -0.2653 0.1037 0.1074 0.4383 0.4422 1.3124 1.3128 1.3420 1.3511 1.5149 1.5161 1.5272 1.5295 2.1166 2.1210 2.2888 2.2916 2.2969 2.2988 2.4540 2.4554 2.7098 2.7139 2.8669 2.8681 8.9022 8.9078 9.5552 9.5556 10.5422 10.5537 10.8020 10.8045 11.5211 11.5239 11.8000 11.8012 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 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 0.5842-0.0000 ( 15236 PWs) bands (ev): -39.0139 -39.0139 -39.0099 -39.0099 -38.9964 -38.9964 -38.9952 -38.9952 -15.7234 -15.7233 -14.3069 -14.3067 -13.7656 -13.7654 -13.2145 -13.2132 -13.0899 -13.0882 -12.9372 -12.9369 -4.6454 -4.6450 -2.1644 -2.1631 -1.7816 -1.7686 -1.6529 -1.6411 -0.7551 -0.7531 0.3056 0.3116 0.5961 0.6167 0.6774 0.7052 0.9297 0.9329 1.2866 1.2934 1.5236 1.5270 1.7987 1.8050 1.9478 1.9586 2.1142 2.1257 2.3565 2.3642 2.5011 2.5142 2.6463 2.6527 2.8680 2.8753 8.4015 8.4056 9.7652 9.7682 10.5414 10.5466 11.2786 11.2860 11.7906 11.8133 12.3166 12.3467 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 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 0.5842 0.2289 ( 15230 PWs) bands (ev): -39.0121 -39.0121 -39.0085 -39.0085 -38.9977 -38.9977 -38.9969 -38.9969 -15.6119 -15.6119 -14.4809 -14.4808 -13.7022 -13.7020 -13.2638 -13.2630 -13.0790 -13.0780 -12.9540 -12.9538 -4.5038 -4.5034 -2.8167 -2.8165 -1.3740 -1.3691 -1.1573 -1.1532 -0.6865 -0.6838 0.1709 0.1746 0.4388 0.4461 0.7360 0.7464 0.9563 0.9594 1.3080 1.3189 1.5246 1.5284 1.6448 1.6516 1.9962 2.0008 2.2041 2.2109 2.3688 2.3738 2.5246 2.5341 2.6728 2.6803 2.8210 2.8290 8.4875 8.4951 9.6651 9.6705 10.6279 10.6369 11.1181 11.1284 11.5543 11.5628 12.0986 12.1025 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 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 0.5842 0.4577 ( 15240 PWs) bands (ev): -39.0074 -39.0074 -39.0051 -39.0051 -39.0017 -39.0017 -39.0009 -39.0009 -15.3028 -15.3028 -14.8773 -14.8772 -13.5613 -13.5612 -13.3965 -13.3962 -13.0442 -13.0439 -12.9960 -12.9960 -4.1193 -4.1191 -3.5442 -3.5439 -0.7411 -0.7294 -0.5851 -0.5784 -0.4281 -0.4117 -0.1510 -0.1422 0.0851 0.0931 0.5157 0.5264 1.1029 1.1073 1.2930 1.2997 1.4785 1.4871 1.5257 1.5275 2.2267 2.2291 2.3109 2.3150 2.4133 2.4176 2.4897 2.4942 2.5989 2.6013 2.7162 2.7188 8.9441 8.9550 9.5184 9.5191 10.4931 10.5044 10.7702 10.7811 11.1332 11.1433 11.5032 11.5182 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 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 = 0.2000-0.3464 0.0000 ( 15230 PWs) bands (ev): -39.0179 -39.0179 -39.0043 -39.0043 -38.9973 -38.9973 -38.9958 -38.9958 -15.7480 -15.7479 -14.2939 -14.2930 -13.7013 -13.7008 -13.2651 -13.2622 -13.0818 -13.0787 -12.9339 -12.9338 -4.6769 -4.6762 -2.2773 -2.2735 -1.8138 -1.7928 -1.4971 -1.4778 -0.6858 -0.6845 0.1392 0.1499 0.3972 0.4010 0.5587 0.5629 1.1219 1.1222 1.4113 1.4166 1.6178 1.6216 1.7033 1.7100 2.0547 2.0622 2.2095 2.2229 2.2942 2.3020 2.4970 2.5134 2.7394 2.7469 2.7732 2.7818 7.9547 7.9595 10.2018 10.2079 10.8666 10.9040 11.5325 11.5340 11.8843 11.8901 12.0928 12.1133 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 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 = 0.2000-0.3464 0.2289 ( 15230 PWs) bands (ev): -39.0158 -39.0158 -39.0036 -39.0036 -38.9984 -38.9984 -38.9975 -38.9975 -15.6351 -15.6350 -14.4766 -14.4760 -13.6416 -13.6414 -13.2969 -13.2949 -13.0741 -13.0720 -12.9514 -12.9513 -4.5272 -4.5267 -2.8697 -2.8687 -1.3830 -1.3559 -1.1669 -1.1400 -0.5970 -0.5951 0.1332 0.1364 0.3157 0.3249 0.5399 0.5495 1.0355 1.0385 1.3460 1.3549 1.6469 1.6563 1.7196 1.7295 2.0377 2.0427 2.2007 2.2099 2.3876 2.3938 2.4588 2.4703 2.7244 2.7292 2.7597 2.7636 8.1945 8.1985 9.9446 9.9482 10.8651 10.8989 11.3516 11.3689 11.6479 11.6636 12.0236 12.0320 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 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 = 0.2000-0.3464 0.4577 ( 15246 PWs) bands (ev): -39.0103 -39.0103 -39.0036 -39.0036 -39.0017 -39.0017 -38.9995 -38.9995 -15.3211 -15.3210 -14.8864 -14.8862 -13.5209 -13.5207 -13.3918 -13.3910 -13.0431 -13.0422 -12.9949 -12.9947 -4.1388 -4.1386 -3.5767 -3.5763 -0.8208 -0.8030 -0.6058 -0.5898 -0.3696 -0.3609 -0.0829 -0.0724 0.0462 0.0616 0.4532 0.4686 1.0108 1.0170 1.1607 1.1699 1.6036 1.6077 1.7147 1.7205 2.1362 2.1396 2.2521 2.2580 2.3856 2.3927 2.4563 2.4577 2.6931 2.6958 2.7760 2.7770 8.8574 8.8621 9.5489 9.5522 10.6057 10.6221 10.8473 10.8621 11.3188 11.3366 11.5707 11.5905 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 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 = 0.2000-0.1138-0.0000 ( 15275 PWs) bands (ev): -39.0197 -39.0197 -39.0001 -39.0001 -38.9992 -38.9992 -38.9964 -38.9964 -15.7719 -15.7718 -14.2860 -14.2857 -13.6383 -13.6379 -13.3167 -13.3142 -13.0442 -13.0416 -12.9432 -12.9432 -4.7006 -4.7005 -2.3102 -2.3050 -1.8223 -1.8196 -1.4269 -1.4247 -0.8864 -0.8831 0.1404 0.1477 0.2594 0.2601 0.5197 0.5236 1.1337 1.1362 1.5245 1.5256 1.5860 1.5910 1.8460 1.8536 2.1314 2.1369 2.1987 2.2016 2.4536 2.4550 2.5745 2.5812 2.6849 2.6880 2.7791 2.7831 7.4057 7.4087 10.3553 10.3581 11.2266 11.2280 11.9754 11.9791 12.0862 12.1112 12.1247 12.1306 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 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 = 0.2000-0.1138 0.2289 ( 15224 PWs) bands (ev): -39.0175 -39.0175 -39.0000 -39.0000 -38.9995 -38.9995 -38.9983 -38.9983 -15.6577 -15.6576 -14.4756 -14.4754 -13.5854 -13.5852 -13.3372 -13.3352 -13.0390 -13.0370 -12.9558 -12.9558 -4.5417 -4.5416 -2.8930 -2.8915 -1.3610 -1.3609 -1.1950 -1.1927 -0.7757 -0.7746 0.1510 0.1510 0.3086 0.3095 0.3641 0.3710 1.1065 1.1070 1.4667 1.4730 1.6546 1.6593 1.8349 1.8390 2.0841 2.0878 2.1908 2.1908 2.4816 2.4887 2.4994 2.5016 2.6908 2.6929 2.7556 2.7591 7.7876 7.7890 10.0646 10.0655 11.3702 11.3879 11.5195 11.5323 12.0357 12.0470 12.0649 12.0691 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 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 = 0.2000-0.1138 0.4577 ( 15208 PWs) bands (ev): -39.0117 -39.0117 -39.0045 -39.0045 -38.9997 -38.9997 -38.9993 -38.9993 -15.3395 -15.3395 -14.8968 -14.8967 -13.4892 -13.4891 -13.3985 -13.3977 -13.0193 -13.0184 -12.9867 -12.9864 -4.1465 -4.1465 -3.5927 -3.5924 -0.8541 -0.8531 -0.6027 -0.5972 -0.4688 -0.4639 -0.2148 -0.2143 -0.0229 -0.0146 0.3423 0.3551 1.1306 1.1360 1.2616 1.2692 1.7063 1.7074 1.7616 1.7661 2.0842 2.0844 2.1924 2.1927 2.4036 2.4068 2.4186 2.4193 2.8241 2.8243 2.8591 2.8599 8.6537 8.6538 9.4961 9.4964 10.9011 10.9170 11.0013 11.0219 11.8346 11.8353 11.9142 11.9167 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 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 0.2378-0.0000 ( 15227 PWs) bands (ev): -39.0147 -39.0147 -39.0091 -39.0091 -38.9962 -38.9962 -38.9953 -38.9953 -15.7294 -15.7293 -14.3058 -14.3050 -13.7627 -13.7622 -13.2279 -13.2271 -13.0347 -13.0342 -12.9686 -12.9682 -4.6504 -4.6499 -2.1546 -2.1526 -1.8398 -1.8135 -1.6385 -1.6136 -0.8136 -0.8112 0.1989 0.2071 0.5629 0.5864 0.7147 0.7418 1.0740 1.0752 1.2904 1.2933 1.6327 1.6343 1.7412 1.7438 1.9702 1.9711 2.0544 2.0580 2.4439 2.4541 2.5124 2.5252 2.6569 2.6669 2.7780 2.7870 8.2003 8.2039 9.8880 9.8904 10.5946 10.6098 11.5750 11.5789 11.7878 11.7934 12.3046 12.3123 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 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 0.2378 0.2289 ( 15230 PWs) bands (ev): -39.0129 -39.0129 -39.0078 -39.0078 -38.9979 -38.9979 -38.9967 -38.9967 -15.6177 -15.6176 -14.4814 -14.4809 -13.6993 -13.6990 -13.2741 -13.2733 -13.0334 -13.0329 -12.9774 -12.9771 -4.5060 -4.5057 -2.8198 -2.8195 -1.4294 -1.4105 -1.1630 -1.1444 -0.7251 -0.7206 0.1147 0.1189 0.4717 0.4876 0.7156 0.7302 1.0295 1.0346 1.3149 1.3164 1.5624 1.5641 1.6388 1.6457 2.0218 2.0280 2.1599 2.1619 2.4593 2.4666 2.4755 2.4781 2.6744 2.6817 2.7863 2.7948 8.3847 8.3861 9.7840 9.7858 10.6562 10.6739 11.2020 11.2196 11.6483 11.6552 12.0822 12.1006 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 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 0.2378 0.4577 ( 15235 PWs) bands (ev): -39.0082 -39.0082 -39.0045 -39.0045 -39.0024 -39.0024 -39.0001 -39.0001 -15.3076 -15.3076 -14.8803 -14.8801 -13.5604 -13.5603 -13.4004 -13.4000 -13.0213 -13.0209 -12.9988 -12.9986 -4.1207 -4.1203 -3.5482 -3.5478 -0.8177 -0.7999 -0.6393 -0.6206 -0.4099 -0.3978 -0.1477 -0.1351 0.1355 0.1516 0.4723 0.4787 1.0938 1.1021 1.2801 1.2866 1.4989 1.5044 1.5765 1.5810 2.1925 2.1938 2.2808 2.2859 2.3383 2.3443 2.5102 2.5128 2.6539 2.6582 2.7764 2.7782 8.9710 8.9728 9.6029 9.6041 10.5574 10.5662 10.7893 10.7994 11.2458 11.2593 11.4300 11.4527 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 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 0.4704-0.0000 ( 15236 PWs) bands (ev): -39.0139 -39.0139 -39.0099 -39.0099 -38.9964 -38.9964 -38.9952 -38.9952 -15.7234 -15.7233 -14.3069 -14.3067 -13.7656 -13.7654 -13.2145 -13.2132 -13.0899 -13.0882 -12.9372 -12.9369 -4.6454 -4.6450 -2.1644 -2.1631 -1.7816 -1.7686 -1.6529 -1.6411 -0.7551 -0.7531 0.3056 0.3116 0.5961 0.6167 0.6774 0.7052 0.9297 0.9329 1.2866 1.2934 1.5236 1.5270 1.7987 1.8050 1.9478 1.9586 2.1142 2.1257 2.3565 2.3642 2.5011 2.5142 2.6463 2.6527 2.8680 2.8753 8.4015 8.4056 9.7652 9.7682 10.5414 10.5466 11.2786 11.2860 11.7906 11.8133 12.3166 12.3467 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 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 0.4704 0.2289 ( 15230 PWs) bands (ev): -39.0121 -39.0121 -39.0085 -39.0085 -38.9977 -38.9977 -38.9969 -38.9969 -15.6119 -15.6119 -14.4809 -14.4808 -13.7022 -13.7020 -13.2638 -13.2630 -13.0790 -13.0780 -12.9540 -12.9538 -4.5038 -4.5034 -2.8167 -2.8165 -1.3740 -1.3691 -1.1573 -1.1532 -0.6864 -0.6838 0.1709 0.1746 0.4388 0.4461 0.7360 0.7464 0.9563 0.9594 1.3080 1.3189 1.5246 1.5284 1.6448 1.6516 1.9962 2.0008 2.2041 2.2109 2.3688 2.3738 2.5246 2.5341 2.6728 2.6803 2.8210 2.8290 8.4875 8.4951 9.6651 9.6705 10.6279 10.6369 11.1181 11.1284 11.5543 11.5628 12.0986 12.1026 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 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 0.4704 0.4577 ( 15240 PWs) bands (ev): -39.0074 -39.0074 -39.0051 -39.0051 -39.0017 -39.0017 -39.0009 -39.0009 -15.3028 -15.3028 -14.8773 -14.8772 -13.5613 -13.5612 -13.3965 -13.3962 -13.0442 -13.0439 -12.9960 -12.9960 -4.1193 -4.1191 -3.5442 -3.5439 -0.7411 -0.7294 -0.5851 -0.5784 -0.4281 -0.4117 -0.1510 -0.1422 0.0851 0.0931 0.5157 0.5264 1.1029 1.1073 1.2930 1.2997 1.4785 1.4871 1.5257 1.5275 2.2267 2.2291 2.3109 2.3150 2.4133 2.4176 2.4897 2.4942 2.5989 2.6013 2.7162 2.7188 8.9441 8.9550 9.5184 9.5191 10.4931 10.5044 10.7702 10.7811 11.1332 11.1433 11.5032 11.5182 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 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 0.7031-0.0000 ( 15238 PWs) bands (ev): -39.0174 -39.0174 -39.0048 -39.0048 -38.9976 -38.9976 -38.9955 -38.9955 -15.7385 -15.7384 -14.2954 -14.2947 -13.7091 -13.7086 -13.2313 -13.2308 -13.1485 -13.1481 -12.9115 -12.9114 -4.6699 -4.6691 -2.2982 -2.2969 -1.7459 -1.7275 -1.5103 -1.4935 -0.5460 -0.5443 0.2210 0.2237 0.4639 0.4758 0.5433 0.5481 0.9078 0.9101 1.3863 1.3883 1.5228 1.5252 1.8697 1.8727 1.9081 1.9124 2.2560 2.2733 2.2833 2.2861 2.3738 2.3897 2.7449 2.7459 2.8588 2.8594 8.3021 8.3073 10.0917 10.0937 10.8197 10.8395 11.0098 11.0136 11.6340 11.6419 12.3324 12.3630 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 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 0.7031 0.2289 ( 15222 PWs) bands (ev): -39.0153 -39.0153 -39.0041 -39.0041 -38.9983 -38.9983 -38.9976 -38.9976 -15.6260 -15.6259 -14.4757 -14.4752 -13.6485 -13.6483 -13.2733 -13.2730 -13.1279 -13.1277 -12.9363 -12.9362 -4.5247 -4.5242 -2.8707 -2.8706 -1.3158 -1.2923 -1.1528 -1.1297 -0.4814 -0.4801 0.1761 0.1774 0.2896 0.2945 0.6087 0.6093 0.8757 0.8773 1.3363 1.3378 1.5564 1.5617 1.8053 1.8102 2.0569 2.0598 2.2222 2.2351 2.2707 2.2722 2.3823 2.3956 2.7614 2.7671 2.8081 2.8131 8.4209 8.4281 9.8095 9.8104 10.8436 10.8640 11.0073 11.0090 11.4624 11.4684 12.0033 12.0164 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 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 0.7031 0.4577 ( 15271 PWs) bands (ev): -39.0098 -39.0098 -39.0031 -39.0031 -39.0023 -39.0023 -39.0001 -39.0001 -15.3134 -15.3134 -14.8815 -14.8813 -13.5229 -13.5228 -13.3836 -13.3834 -13.0721 -13.0721 -12.9990 -12.9990 -4.1391 -4.1391 -3.5747 -3.5745 -0.7509 -0.7365 -0.5386 -0.5300 -0.2899 -0.2897 -0.0297 -0.0295 -0.0110 -0.0088 0.5073 0.5116 0.9415 0.9417 1.1553 1.1558 1.5828 1.5847 1.6925 1.6939 2.1925 2.1954 2.3447 2.3467 2.3566 2.3599 2.4070 2.4119 2.5914 2.5941 2.7442 2.7465 8.9083 8.9192 9.4741 9.4771 10.5077 10.5207 10.7123 10.7281 11.1546 11.1551 11.6369 11.6372 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 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 = 0.4000-0.2276 0.0000 ( 15230 PWs) bands (ev): -39.0189 -39.0189 -39.0009 -39.0009 -38.9997 -38.9997 -38.9958 -38.9958 -15.7533 -15.7533 -14.2882 -14.2880 -13.6617 -13.6615 -13.2735 -13.2702 -13.1404 -13.1371 -12.9098 -12.9098 -4.6887 -4.6886 -2.3690 -2.3666 -1.7123 -1.7109 -1.4515 -1.4504 -0.4494 -0.4493 0.0587 0.0609 0.3399 0.3481 0.5147 0.5175 1.1086 1.1159 1.2905 1.2918 1.6869 1.6885 1.7500 1.7501 2.0110 2.0135 2.2159 2.2174 2.3274 2.3283 2.3842 2.3862 2.7773 2.7773 2.7949 2.7957 8.0911 8.0940 10.4035 10.4045 11.1162 11.1316 11.1697 11.1808 11.3551 11.3573 12.1476 12.1482 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 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 = 0.4000-0.2276 0.2289 ( 15235 PWs) bands (ev): -39.0167 -39.0167 -39.0007 -39.0007 -38.9999 -38.9999 -38.9980 -38.9980 -15.6399 -15.6399 -14.4733 -14.4732 -13.6054 -13.6053 -13.3009 -13.2989 -13.1238 -13.1217 -12.9350 -12.9350 -4.5392 -4.5391 -2.9086 -2.9078 -1.2690 -1.2684 -1.1756 -1.1747 -0.3664 -0.3646 0.0429 0.0450 0.2817 0.2838 0.4959 0.5067 1.0541 1.0629 1.1846 1.1849 1.7003 1.7005 1.8566 1.8588 2.1070 2.1088 2.1203 2.1237 2.3135 2.3170 2.3489 2.3500 2.7189 2.7209 2.8257 2.8269 8.3046 8.3062 9.9660 9.9662 11.0225 11.0492 11.2046 11.2318 11.3749 11.3877 12.0827 12.0853 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 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 = 0.4000-0.2276 0.4577 ( 15275 PWs) bands (ev): -39.0109 -39.0109 -39.0038 -39.0038 -39.0004 -39.0004 -39.0000 -39.0000 -15.3245 -15.3245 -14.8871 -14.8870 -13.4958 -13.4958 -13.3830 -13.3824 -13.0713 -13.0706 -12.9985 -12.9983 -4.1526 -4.1526 -3.5980 -3.5978 -0.7814 -0.7800 -0.5693 -0.5686 -0.1722 -0.1636 -0.1259 -0.1179 0.0832 0.0925 0.4638 0.4798 0.9443 0.9529 0.9846 0.9866 1.7054 1.7063 1.8236 1.8262 2.0598 2.0621 2.2590 2.2604 2.3359 2.3382 2.3986 2.4002 2.6456 2.6463 2.8010 2.8013 8.9203 8.9205 9.5108 9.5109 10.5827 10.5923 10.7344 10.7431 11.2977 11.3044 11.6915 11.6938 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 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 0.0051-0.0000 ( 15230 PWs) bands (ev): -39.0179 -39.0179 -39.0043 -39.0043 -38.9973 -38.9973 -38.9958 -38.9958 -15.7480 -15.7479 -14.2939 -14.2930 -13.7013 -13.7008 -13.2651 -13.2622 -13.0818 -13.0787 -12.9339 -12.9338 -4.6769 -4.6762 -2.2773 -2.2735 -1.8138 -1.7928 -1.4971 -1.4778 -0.6858 -0.6845 0.1392 0.1499 0.3972 0.4010 0.5587 0.5629 1.1219 1.1222 1.4113 1.4166 1.6178 1.6216 1.7033 1.7100 2.0547 2.0622 2.2095 2.2229 2.2942 2.3020 2.4970 2.5134 2.7394 2.7469 2.7732 2.7818 7.9547 7.9595 10.2018 10.2079 10.8666 10.9040 11.5325 11.5340 11.8843 11.8901 12.0928 12.1133 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 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 0.0051 0.2289 ( 15230 PWs) bands (ev): -39.0158 -39.0158 -39.0036 -39.0036 -38.9984 -38.9984 -38.9975 -38.9975 -15.6351 -15.6350 -14.4766 -14.4760 -13.6416 -13.6414 -13.2969 -13.2949 -13.0741 -13.0720 -12.9514 -12.9513 -4.5272 -4.5267 -2.8697 -2.8687 -1.3830 -1.3559 -1.1669 -1.1400 -0.5970 -0.5951 0.1332 0.1364 0.3157 0.3249 0.5399 0.5495 1.0355 1.0385 1.3460 1.3549 1.6469 1.6563 1.7196 1.7295 2.0377 2.0427 2.2007 2.2099 2.3876 2.3938 2.4588 2.4703 2.7244 2.7292 2.7597 2.7636 8.1945 8.1985 9.9446 9.9482 10.8651 10.8989 11.3516 11.3689 11.6479 11.6636 12.0236 12.0320 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 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 0.0051 0.4577 ( 15246 PWs) bands (ev): -39.0103 -39.0103 -39.0036 -39.0036 -39.0017 -39.0017 -38.9995 -38.9995 -15.3211 -15.3210 -14.8864 -14.8862 -13.5209 -13.5207 -13.3918 -13.3910 -13.0431 -13.0422 -12.9949 -12.9947 -4.1388 -4.1386 -3.5767 -3.5763 -0.8208 -0.8030 -0.6058 -0.5898 -0.3696 -0.3609 -0.0829 -0.0724 0.0462 0.0616 0.4532 0.4686 1.0108 1.0170 1.1607 1.1699 1.6036 1.6077 1.7147 1.7205 2.1362 2.1396 2.2521 2.2580 2.3856 2.3927 2.4563 2.4577 2.6931 2.6958 2.7760 2.7770 8.8574 8.8621 9.5489 9.5522 10.6057 10.6221 10.8473 10.8621 11.3188 11.3366 11.5707 11.5905 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 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 6.2659 ev ! total energy = -278.24086695 Ry Harris-Foulkes estimate = -278.24086695 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.82549862 Ry hartree contribution = 77.69223133 Ry xc contribution = -73.39607106 Ry ewald contribution = -175.71152860 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file Li2GeO3.save init_run : 16.84s CPU 37.06s WALL ( 1 calls) electrons : 828.95s CPU 843.19s WALL ( 1 calls) Called by init_run: wfcinit : 14.22s CPU 17.61s WALL ( 1 calls) potinit : 0.41s CPU 2.36s WALL ( 1 calls) Called by electrons: c_bands : 723.68s CPU 734.27s WALL ( 26 calls) sum_band : 100.09s CPU 101.20s WALL ( 26 calls) v_of_rho : 0.52s CPU 1.59s WALL ( 27 calls) v_h : 0.04s CPU 0.04s WALL ( 27 calls) v_xc : 0.48s CPU 1.06s WALL ( 27 calls) newd : 3.73s CPU 4.63s WALL ( 27 calls) mix_rho : 0.68s CPU 1.93s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.77s CPU 2.24s WALL ( 2067 calls) cegterg : 702.14s CPU 712.34s WALL ( 1014 calls) Called by sum_band: sum_band:bec : 3.22s CPU 3.50s WALL ( 1014 calls) addusdens : 1.64s CPU 1.64s WALL ( 26 calls) Called by *egterg: h_psi : 442.92s CPU 447.27s WALL ( 3847 calls) s_psi : 32.58s CPU 32.72s WALL ( 3847 calls) g_psi : 1.15s CPU 1.17s WALL ( 2794 calls) cdiaghg : 111.70s CPU 111.39s WALL ( 3808 calls) cegterg:over : 53.09s CPU 52.50s WALL ( 2794 calls) cegterg:upda : 20.68s CPU 21.67s WALL ( 2794 calls) cegterg:last : 10.15s CPU 10.45s WALL ( 1014 calls) Called by h_psi: h_psi:vloc : 363.37s CPU 365.94s WALL ( 3847 calls) h_psi:vnl : 76.85s CPU 78.23s WALL ( 3847 calls) add_vuspsi : 28.63s CPU 29.93s WALL ( 3847 calls) General routines calbec : 65.62s CPU 65.41s WALL ( 4861 calls) fft : 0.92s CPU 2.28s WALL ( 509 calls) fftw : 401.88s CPU 403.83s WALL ( 873944 calls) Parallel routines fft_scatter : 172.23s CPU 174.11s WALL ( 874453 calls) PWSCF : 14m20.96s CPU 15m52.73s WALL This run was terminated on: 0:44: 5 7Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=