Program PWSCF v.5.1.1 starts on 8Dec2015 at 6:50:17 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 61 61 17 2331 2331 343 Max 62 62 18 2337 2337 346 Sum 2933 2933 823 112077 112077 16541 bravais-lattice index = 14 lattice parameter (alat) = 10.2078 a.u. unit-cell volume = 796.5544 (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)= 10.207828 celldm(2)= 1.000000 celldm(3)= 0.865460 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.501249 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.501249 0.865303 0.000000 ) a(3) = ( 0.000000 0.000000 0.865460 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.579275 -0.000000 ) b(2) = ( 0.000000 1.155664 -0.000000 ) b(3) = ( 0.000000 0.000000 1.155455 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Si read from file: /home/autes/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) 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 [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 ) ( -0.4327301 ) 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 0.2310909), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4621818), wk = 0.0160000 k( 4) = ( 0.0000000 0.2311329 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2311329 0.2310909), wk = 0.0320000 k( 6) = ( 0.0000000 0.2311329 0.4621818), wk = 0.0320000 k( 7) = ( 0.0000000 0.4622657 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4622657 0.2310909), wk = 0.0320000 k( 9) = ( 0.0000000 0.4622657 0.4621818), wk = 0.0320000 k( 10) = ( 0.2000000 0.1158551 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1158551 0.2310909), wk = 0.0320000 k( 12) = ( 0.2000000 0.1158551 0.4621818), wk = 0.0320000 k( 13) = ( 0.2000000 0.3469880 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3469880 0.2310909), wk = 0.0320000 k( 15) = ( 0.2000000 0.3469880 0.4621818), wk = 0.0320000 k( 16) = ( 0.2000000 0.5781208 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5781208 0.2310909), wk = 0.0320000 k( 18) = ( 0.2000000 0.5781208 0.4621818), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464106 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3464106 0.2310909), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464106 0.4621818), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1152778 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1152778 0.2310909), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1152778 0.4621818), wk = 0.0320000 k( 25) = ( 0.4000000 0.2317102 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2317102 0.2310909), wk = 0.0320000 k( 27) = ( 0.4000000 0.2317102 0.4621818), wk = 0.0320000 k( 28) = ( 0.4000000 0.4628430 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4628430 0.2310909), wk = 0.0320000 k( 30) = ( 0.4000000 0.4628430 0.4621818), wk = 0.0320000 k( 31) = ( 0.4000000 0.6939759 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6939759 0.2310909), wk = 0.0320000 k( 33) = ( 0.4000000 0.6939759 0.4621818), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2305556 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2305556 0.2310909), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2305556 0.4621818), wk = 0.0320000 k( 37) = ( 0.4000000 0.0005773 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0005773 0.2310909), wk = 0.0320000 k( 39) = ( 0.4000000 0.0005773 0.4621818), 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: 112077 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 596, 68) NL pseudopotentials 0.95 Mb ( 298, 208) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2337) G-vector shells 0.01 Mb ( 1179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 596, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.43 Mb ( 208, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.98046, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 49.4 secs per-process dynamical memory: 74.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 89.6 secs total energy = -277.64285794 Ry Harris-Foulkes estimate = -278.70340199 Ry estimated scf accuracy < 2.60828789 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 1.2 total cpu time spent up to now is 112.2 secs total energy = -277.56479563 Ry Harris-Foulkes estimate = -277.83730434 Ry estimated scf accuracy < 0.51220277 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.15E-04, avg # of iterations = 4.3 total cpu time spent up to now is 156.4 secs total energy = -277.92712642 Ry Harris-Foulkes estimate = -278.17099570 Ry estimated scf accuracy < 0.59540219 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 186.7 secs total energy = -277.89285637 Ry Harris-Foulkes estimate = -277.96585268 Ry estimated scf accuracy < 0.14111968 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 3.9 total cpu time spent up to now is 234.3 secs total energy = -277.99463776 Ry Harris-Foulkes estimate = -278.08547118 Ry estimated scf accuracy < 0.24032581 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 259.2 secs total energy = -277.95537458 Ry Harris-Foulkes estimate = -278.00603977 Ry estimated scf accuracy < 0.06515571 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 4.3 total cpu time spent up to now is 314.0 secs total energy = -277.91419851 Ry Harris-Foulkes estimate = -278.17014144 Ry estimated scf accuracy < 0.55936922 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.8 total cpu time spent up to now is 364.9 secs total energy = -278.01648995 Ry Harris-Foulkes estimate = -278.01641079 Ry estimated scf accuracy < 0.00003953 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 7.06E-08, avg # of iterations = 4.7 total cpu time spent up to now is 417.6 secs total energy = -278.01637941 Ry Harris-Foulkes estimate = -278.01665224 Ry estimated scf accuracy < 0.00053034 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.06E-08, avg # of iterations = 4.1 total cpu time spent up to now is 471.4 secs total energy = -278.01650158 Ry Harris-Foulkes estimate = -278.01651353 Ry estimated scf accuracy < 0.00001867 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 4.0 total cpu time spent up to now is 514.2 secs total energy = -278.01650958 Ry Harris-Foulkes estimate = -278.01651076 Ry estimated scf accuracy < 0.00000832 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.1 total cpu time spent up to now is 540.5 secs total energy = -278.01650759 Ry Harris-Foulkes estimate = -278.01650999 Ry estimated scf accuracy < 0.00000612 Ry iteration # 13 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.5 total cpu time spent up to now is 567.8 secs total energy = -278.01650815 Ry Harris-Foulkes estimate = -278.01650843 Ry estimated scf accuracy < 0.00000041 Ry iteration # 14 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-10, avg # of iterations = 4.0 total cpu time spent up to now is 610.0 secs total energy = -278.01650858 Ry Harris-Foulkes estimate = -278.01650895 Ry estimated scf accuracy < 0.00000092 Ry iteration # 15 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-10, avg # of iterations = 2.2 total cpu time spent up to now is 634.6 secs total energy = -278.01650854 Ry Harris-Foulkes estimate = -278.01650864 Ry estimated scf accuracy < 0.00000019 Ry iteration # 16 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 3.2 total cpu time spent up to now is 670.9 secs total energy = -278.01650866 Ry Harris-Foulkes estimate = -278.01650872 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 1.5 total cpu time spent up to now is 693.6 secs total energy = -278.01650867 Ry Harris-Foulkes estimate = -278.01650867 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 4.0 total cpu time spent up to now is 733.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14045 PWs) bands (ev): -38.8792 -38.8792 -38.8609 -38.8609 -38.8599 -38.8599 -38.8585 -38.8585 -17.1994 -17.1994 -15.8193 -15.8193 -13.0007 -13.0007 -12.9499 -12.9499 -12.2892 -12.2892 -12.2020 -12.2020 -5.4353 -5.4353 -3.4628 -3.4628 -1.8969 -1.8969 -1.8369 -1.8369 -0.6850 -0.6850 -0.1506 -0.1506 -0.0435 -0.0435 0.8450 0.8450 1.3219 1.3219 1.4288 1.4288 1.8424 1.8424 2.0465 2.0465 2.7540 2.7540 2.8948 2.8948 3.1500 3.1500 3.1870 3.1870 3.3310 3.3310 3.7783 3.7783 8.9865 8.9865 12.1419 12.1419 12.5097 12.5097 13.2319 13.2319 13.3647 13.3647 14.0109 14.0109 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 0.2311 ( 14103 PWs) bands (ev): -38.8775 -38.8775 -38.8626 -38.8626 -38.8597 -38.8597 -38.8587 -38.8587 -17.0872 -17.0872 -15.9761 -15.9761 -12.9958 -12.9958 -12.9543 -12.9543 -12.2834 -12.2834 -12.2129 -12.2129 -5.2250 -5.2250 -3.6847 -3.6847 -1.7785 -1.7785 -1.7112 -1.7112 -0.6061 -0.6061 -0.3729 -0.3729 -0.0478 -0.0478 0.7397 0.7397 1.3782 1.3782 1.6083 1.6083 1.7426 1.7426 2.0418 2.0418 2.7997 2.7997 2.8150 2.8150 2.9732 2.9732 3.0173 3.0173 3.6100 3.6100 3.8650 3.8650 9.4646 9.4646 12.4092 12.4092 12.5883 12.5883 13.2048 13.2048 13.2557 13.2557 13.3292 13.3292 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 0.4622 ( 14126 PWs) bands (ev): -38.8729 -38.8729 -38.8672 -38.8672 -38.8594 -38.8594 -38.8590 -38.8590 -16.7774 -16.7774 -16.3562 -16.3562 -12.9825 -12.9825 -12.9663 -12.9663 -12.2657 -12.2657 -12.2388 -12.2388 -4.7339 -4.7339 -4.1778 -4.1778 -1.3615 -1.3615 -1.3462 -1.3462 -0.8603 -0.8603 -0.7406 -0.7406 0.0015 0.0015 0.3806 0.3806 1.4702 1.4702 1.5832 1.5832 2.0368 2.0368 2.1153 2.1153 2.6449 2.6449 2.7481 2.7481 2.8397 2.8397 2.8642 2.8642 3.9203 3.9203 3.9976 3.9976 10.5897 10.5897 11.9251 11.9251 12.7691 12.7691 12.9206 12.9206 12.9244 12.9244 13.0268 13.0268 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 0.2311-0.0000 ( 14059 PWs) bands (ev): -38.8779 -38.8779 -38.8635 -38.8635 -38.8601 -38.8601 -38.8571 -38.8571 -17.1942 -17.1942 -15.8203 -15.8202 -13.1320 -13.1318 -12.8166 -12.8165 -12.3050 -12.3048 -12.2053 -12.2053 -5.4314 -5.4312 -3.4661 -3.4659 -1.9467 -1.9461 -1.7414 -1.7409 -0.6207 -0.6192 -0.1583 -0.1572 0.1110 0.1161 0.8647 0.8695 1.1301 1.1342 1.5285 1.5364 1.8579 1.8608 2.1098 2.1137 2.5575 2.5613 2.7007 2.7043 3.1105 3.1151 3.2590 3.2634 3.3303 3.3354 3.7457 3.7533 9.4101 9.4105 12.0929 12.0974 12.6561 12.6596 12.8679 12.8730 13.1263 13.1275 13.6895 13.6909 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 0.2311 0.2311 ( 14073 PWs) bands (ev): -38.8762 -38.8762 -38.8635 -38.8635 -38.8611 -38.8611 -38.8577 -38.8577 -17.0824 -17.0824 -15.9763 -15.9763 -13.1023 -13.1021 -12.8472 -12.8470 -12.2987 -12.2985 -12.2179 -12.2178 -5.2207 -5.2206 -3.6755 -3.6754 -1.8052 -1.8044 -1.6314 -1.6308 -0.5747 -0.5713 -0.3804 -0.3756 0.0863 0.0904 0.7439 0.7476 1.2171 1.2193 1.6140 1.6217 1.8251 1.8273 2.1152 2.1213 2.5084 2.5133 2.7383 2.7412 3.0070 3.0120 3.1822 3.1876 3.5076 3.5115 3.8406 3.8460 9.7853 9.7853 12.1646 12.1689 12.5536 12.5578 12.6777 12.6812 13.0427 13.0441 13.3256 13.3270 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 0.2311 0.4622 ( 14064 PWs) bands (ev): -38.8719 -38.8719 -38.8667 -38.8667 -38.8607 -38.8607 -38.8591 -38.8591 -16.7739 -16.7739 -16.3547 -16.3546 -13.0241 -13.0240 -12.9266 -12.9266 -12.2788 -12.2787 -12.2478 -12.2477 -4.7227 -4.7226 -4.1584 -4.1583 -1.3650 -1.3642 -1.3066 -1.3052 -0.8683 -0.8657 -0.7376 -0.7342 0.1035 0.1039 0.4216 0.4234 1.4151 1.4163 1.6393 1.6427 1.8529 1.8585 2.0590 2.0622 2.6583 2.6636 2.7829 2.7840 2.8736 2.8781 3.0305 3.0326 3.7863 3.7877 3.9296 3.9314 10.7286 10.7293 11.8477 11.8491 12.3341 12.3377 12.4900 12.4959 12.6490 12.6534 12.7046 12.7079 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 0.4623-0.0000 ( 14074 PWs) bands (ev): -38.8743 -38.8743 -38.8682 -38.8682 -38.8596 -38.8596 -38.8564 -38.8564 -17.1858 -17.1858 -15.8219 -15.8218 -13.2258 -13.2256 -12.7197 -12.7196 -12.3285 -12.3284 -12.2118 -12.2118 -5.4245 -5.4244 -3.4735 -3.4734 -2.0128 -2.0125 -1.5596 -1.5592 -0.5493 -0.5485 -0.1460 -0.1452 0.4587 0.4653 0.7669 0.7732 0.9734 0.9747 1.6527 1.6662 1.8767 1.8783 1.9184 1.9296 2.4414 2.4439 2.5111 2.5130 2.9762 2.9784 3.2752 3.2759 3.4632 3.4731 3.6771 3.6870 10.3225 10.3233 11.8739 11.8779 11.9602 11.9608 12.4347 12.4368 13.3394 13.3426 13.5240 13.5249 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 0.4623 0.2311 ( 14058 PWs) bands (ev): -38.8729 -38.8729 -38.8673 -38.8673 -38.8607 -38.8607 -38.8575 -38.8575 -17.0747 -17.0747 -15.9768 -15.9767 -13.1791 -13.1790 -12.7688 -12.7687 -12.3226 -12.3225 -12.2267 -12.2267 -5.2131 -5.2130 -3.6605 -3.6604 -1.8414 -1.8406 -1.4761 -1.4754 -0.5889 -0.5822 -0.3437 -0.3345 0.3813 0.3866 0.6523 0.6573 1.0770 1.0776 1.6403 1.6471 1.8282 1.8368 1.9611 1.9711 2.5287 2.5339 2.6711 2.6736 2.9896 2.9920 3.2596 3.2621 3.4803 3.4866 3.7150 3.7215 10.4771 10.4777 11.7230 11.7248 11.8184 11.8208 12.3122 12.3136 13.0384 13.0412 13.3539 13.3566 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 0.4623 0.4622 ( 14043 PWs) bands (ev): -38.8695 -38.8695 -38.8663 -38.8663 -38.8623 -38.8623 -38.8601 -38.8601 -16.7683 -16.7683 -16.3522 -16.3522 -13.0551 -13.0551 -12.8981 -12.8980 -12.3001 -12.3000 -12.2627 -12.2626 -4.7031 -4.7030 -4.1250 -4.1250 -1.3758 -1.3756 -1.2118 -1.2107 -0.9025 -0.8972 -0.7174 -0.7106 0.2814 0.2826 0.4251 0.4271 1.3181 1.3196 1.5629 1.5660 1.8505 1.8539 1.9430 1.9474 2.7980 2.8013 2.8934 2.8951 2.9409 2.9441 3.2263 3.2280 3.5525 3.5543 3.7035 3.7054 10.9896 10.9903 11.5357 11.5372 11.7424 11.7445 12.0010 12.0023 12.4562 12.4587 12.5453 12.5475 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 0.1159-0.0000 ( 14059 PWs) bands (ev): -38.8779 -38.8779 -38.8635 -38.8635 -38.8601 -38.8601 -38.8571 -38.8571 -17.1942 -17.1942 -15.8203 -15.8202 -13.1320 -13.1318 -12.8166 -12.8165 -12.3050 -12.3048 -12.2053 -12.2053 -5.4314 -5.4312 -3.4661 -3.4659 -1.9467 -1.9461 -1.7414 -1.7409 -0.6207 -0.6192 -0.1583 -0.1572 0.1110 0.1161 0.8647 0.8695 1.1301 1.1342 1.5285 1.5364 1.8579 1.8608 2.1098 2.1137 2.5575 2.5613 2.7007 2.7043 3.1105 3.1151 3.2590 3.2634 3.3303 3.3354 3.7457 3.7533 9.4101 9.4105 12.0929 12.0974 12.6561 12.6596 12.8679 12.8730 13.1263 13.1275 13.6895 13.6909 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 0.1159 0.2311 ( 14073 PWs) bands (ev): -38.8762 -38.8762 -38.8635 -38.8635 -38.8611 -38.8611 -38.8577 -38.8577 -17.0824 -17.0824 -15.9763 -15.9763 -13.1023 -13.1021 -12.8472 -12.8470 -12.2987 -12.2985 -12.2179 -12.2178 -5.2207 -5.2206 -3.6755 -3.6754 -1.8052 -1.8044 -1.6314 -1.6308 -0.5747 -0.5713 -0.3804 -0.3756 0.0863 0.0904 0.7439 0.7476 1.2171 1.2193 1.6140 1.6217 1.8251 1.8273 2.1152 2.1213 2.5084 2.5133 2.7383 2.7412 3.0070 3.0120 3.1822 3.1876 3.5076 3.5115 3.8406 3.8460 9.7853 9.7853 12.1646 12.1689 12.5536 12.5578 12.6777 12.6812 13.0427 13.0441 13.3256 13.3270 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 0.1159 0.4622 ( 14064 PWs) bands (ev): -38.8719 -38.8719 -38.8667 -38.8667 -38.8607 -38.8607 -38.8591 -38.8591 -16.7739 -16.7739 -16.3547 -16.3546 -13.0241 -13.0240 -12.9266 -12.9266 -12.2788 -12.2787 -12.2478 -12.2477 -4.7227 -4.7226 -4.1584 -4.1583 -1.3650 -1.3642 -1.3066 -1.3052 -0.8683 -0.8657 -0.7376 -0.7342 0.1035 0.1039 0.4216 0.4234 1.4151 1.4163 1.6393 1.6427 1.8529 1.8585 2.0590 2.0622 2.6583 2.6636 2.7829 2.7840 2.8736 2.8781 3.0305 3.0326 3.7863 3.7877 3.9296 3.9314 10.7286 10.7293 11.8477 11.8491 12.3341 12.3377 12.4900 12.4959 12.6490 12.6534 12.7046 12.7079 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 0.3470-0.0000 ( 14047 PWs) bands (ev): -38.8755 -38.8755 -38.8663 -38.8663 -38.8609 -38.8609 -38.8559 -38.8559 -17.1866 -17.1866 -15.8219 -15.8218 -13.2269 -13.2267 -12.7159 -12.7158 -12.3374 -12.3374 -12.2003 -12.2003 -5.4224 -5.4223 -3.4714 -3.4713 -1.9902 -1.9895 -1.6349 -1.6349 -0.5345 -0.5334 -0.1423 -0.1422 0.3529 0.3613 0.7882 0.7963 1.0392 1.0417 1.5720 1.5868 1.9379 1.9505 1.9931 1.9942 2.4689 2.4698 2.5155 2.5265 2.9565 2.9658 3.1568 3.1574 3.4511 3.4572 3.8127 3.8202 10.0662 10.0667 11.9992 12.0033 12.2035 12.2057 12.7750 12.7790 12.7809 12.7826 13.5221 13.5230 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 0.3470 0.2311 ( 14080 PWs) bands (ev): -38.8741 -38.8741 -38.8653 -38.8653 -38.8622 -38.8622 -38.8569 -38.8569 -17.0755 -17.0755 -15.9769 -15.9768 -13.1808 -13.1807 -12.7681 -12.7681 -12.3268 -12.3268 -12.2159 -12.2159 -5.2105 -5.2105 -3.6590 -3.6590 -1.8174 -1.8167 -1.5492 -1.5492 -0.5194 -0.5187 -0.3929 -0.3926 0.2673 0.2736 0.6520 0.6584 1.2029 1.2049 1.5678 1.5780 1.9623 1.9721 1.9795 1.9812 2.5299 2.5316 2.5517 2.5578 3.0606 3.0651 3.1719 3.1724 3.4275 3.4312 3.8684 3.8733 10.2527 10.2532 11.8523 11.8534 11.9564 11.9596 12.6748 12.6765 12.7255 12.7264 13.3819 13.3853 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 0.3470 0.4622 ( 14069 PWs) bands (ev): -38.8704 -38.8704 -38.8658 -38.8658 -38.8627 -38.8627 -38.8594 -38.8594 -16.7689 -16.7689 -16.3525 -16.3525 -13.0581 -13.0580 -12.9009 -12.9008 -12.2965 -12.2965 -12.2542 -12.2542 -4.7007 -4.7006 -4.1237 -4.1237 -1.3312 -1.3310 -1.2865 -1.2864 -0.8670 -0.8670 -0.7386 -0.7380 0.1721 0.1726 0.3793 0.3824 1.5134 1.5145 1.6904 1.6958 1.8115 1.8125 1.8666 1.8670 2.7369 2.7385 2.8233 2.8262 2.9993 3.0007 3.0615 3.0618 3.6267 3.6270 3.8492 3.8512 10.8131 10.8146 11.4413 11.4416 12.0587 12.0604 12.4187 12.4210 12.4306 12.4315 12.4951 12.4963 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 0.5781-0.0000 ( 14074 PWs) bands (ev): -38.8720 -38.8720 -38.8700 -38.8700 -38.8607 -38.8607 -38.8558 -38.8558 -17.1845 -17.1844 -15.8219 -15.8218 -13.2252 -13.2251 -12.7035 -12.7033 -12.3879 -12.3876 -12.1775 -12.1774 -5.4277 -5.4276 -3.4773 -3.4773 -1.9936 -1.9933 -1.5083 -1.5080 -0.5248 -0.5247 -0.1847 -0.1841 0.5834 0.5903 0.6311 0.6383 1.0158 1.0171 1.6996 1.7037 1.8365 1.8391 1.9284 1.9333 2.4660 2.4695 2.5482 2.5499 2.8111 2.8133 3.1136 3.1159 3.5492 3.5512 3.7608 3.7611 10.5889 10.5907 11.6771 11.6782 11.9018 11.9062 12.4983 12.5021 12.9829 12.9858 13.5104 13.5159 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 0.5781 0.2311 ( 14045 PWs) bands (ev): -38.8709 -38.8709 -38.8687 -38.8687 -38.8617 -38.8617 -38.8571 -38.8571 -17.0735 -17.0735 -15.9766 -15.9766 -13.1777 -13.1777 -12.7555 -12.7553 -12.3720 -12.3717 -12.2011 -12.2010 -5.2168 -5.2168 -3.6628 -3.6627 -1.8124 -1.8119 -1.4327 -1.4322 -0.5507 -0.5442 -0.3796 -0.3717 0.4510 0.4526 0.5340 0.5354 1.1313 1.1321 1.6571 1.6608 1.8676 1.8737 1.9143 1.9172 2.5815 2.5850 2.6605 2.6634 2.9161 2.9182 3.1695 3.1719 3.5218 3.5246 3.7314 3.7325 10.5996 10.6021 11.5326 11.5348 11.7451 11.7471 12.4190 12.4208 12.7996 12.8015 13.1599 13.1613 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 0.5781 0.4622 ( 14046 PWs) bands (ev): -38.8681 -38.8681 -38.8660 -38.8660 -38.8636 -38.8636 -38.8605 -38.8605 -16.7674 -16.7674 -16.3517 -16.3517 -13.0514 -13.0513 -12.8901 -12.8900 -12.3251 -12.3250 -12.2595 -12.2595 -4.7061 -4.7060 -4.1262 -4.1261 -1.3278 -1.3275 -1.1933 -1.1929 -0.8577 -0.8521 -0.7316 -0.7251 0.2811 0.2824 0.3470 0.3477 1.3817 1.3830 1.6096 1.6130 1.8175 1.8223 1.8815 1.8840 2.8392 2.8409 2.9448 2.9484 3.0097 3.0121 3.2367 3.2378 3.4591 3.4602 3.6230 3.6258 10.8357 10.8384 11.2345 11.2353 11.7808 11.7821 12.1320 12.1334 12.3557 12.3575 12.4416 12.4460 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 ( 14055 PWs) bands (ev): -38.8752 -38.8752 -38.8662 -38.8662 -38.8607 -38.8607 -38.8564 -38.8564 -17.1908 -17.1908 -15.8203 -15.8202 -13.1331 -13.1330 -12.7939 -12.7935 -12.3881 -12.3875 -12.1660 -12.1659 -5.4394 -5.4392 -3.4761 -3.4759 -1.9495 -1.9491 -1.5663 -1.5650 -0.5977 -0.5951 -0.2448 -0.2436 0.3500 0.3537 0.8000 0.8031 1.1067 1.1080 1.6339 1.6350 1.7712 1.7815 2.0880 2.0967 2.5130 2.5203 2.6286 2.6339 2.8905 2.8943 3.1466 3.1547 3.5220 3.5329 3.6474 3.6605 10.0037 10.0049 12.0275 12.0332 12.2276 12.2305 12.6920 12.6966 13.0416 13.0429 13.6494 13.6507 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 0.2311 ( 14076 PWs) bands (ev): -38.8736 -38.8736 -38.8658 -38.8658 -38.8612 -38.8612 -38.8578 -38.8578 -17.0793 -17.0792 -15.9759 -15.9759 -13.1003 -13.1002 -12.8248 -12.8245 -12.3727 -12.3722 -12.1920 -12.1919 -5.2306 -5.2305 -3.6833 -3.6831 -1.7931 -1.7925 -1.4695 -1.4684 -0.5805 -0.5746 -0.4017 -0.3943 0.3069 0.3104 0.6923 0.6946 1.1229 1.1236 1.6101 1.6145 1.8342 1.8436 2.0279 2.0342 2.5451 2.5511 2.7186 2.7199 2.9564 2.9599 3.1939 3.1998 3.5324 3.5421 3.6500 3.6614 10.2477 10.2486 11.8684 11.8728 12.0633 12.0667 12.5791 12.5822 12.8138 12.8182 13.1094 13.1112 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 0.4622 ( 14059 PWs) bands (ev): -38.8696 -38.8696 -38.8659 -38.8659 -38.8621 -38.8621 -38.8606 -38.8606 -16.7714 -16.7714 -16.3533 -16.3532 -13.0144 -13.0143 -12.9086 -12.9084 -12.3252 -12.3250 -12.2556 -12.2556 -4.7323 -4.7322 -4.1646 -4.1645 -1.3369 -1.3360 -1.1967 -1.1951 -0.8360 -0.8297 -0.7361 -0.7287 0.2814 0.2824 0.4703 0.4714 1.2471 1.2490 1.4615 1.4652 1.8925 1.8991 1.9816 1.9853 2.7633 2.7668 2.7743 2.7778 3.0774 3.0791 3.2198 3.2219 3.5676 3.5708 3.6600 3.6623 10.9041 10.9055 11.5406 11.5428 11.8950 11.8966 12.2201 12.2227 12.3167 12.3202 12.4085 12.4141 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 = 0.2000-0.1153-0.0000 ( 14053 PWs) bands (ev): -38.8777 -38.8777 -38.8632 -38.8632 -38.8600 -38.8600 -38.8576 -38.8576 -17.1968 -17.1968 -15.8193 -15.8193 -13.0207 -13.0206 -12.9178 -12.9173 -12.3459 -12.3453 -12.1749 -12.1748 -5.4413 -5.4412 -3.4707 -3.4705 -1.9016 -1.9012 -1.7312 -1.7298 -0.6251 -0.6219 -0.2334 -0.2315 0.0946 0.0947 0.8934 0.8943 1.2180 1.2263 1.5363 1.5426 1.6748 1.6825 2.1894 2.1952 2.6711 2.6764 2.7643 2.7649 2.9908 2.9923 3.2072 3.2183 3.4774 3.4788 3.6097 3.6162 9.3925 9.3930 12.1467 12.1523 12.7164 12.7180 12.7727 12.7768 13.0828 13.0837 13.8846 13.8866 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 = 0.2000-0.1153 0.2311 ( 14076 PWs) bands (ev): -38.8760 -38.8760 -38.8637 -38.8637 -38.8601 -38.8601 -38.8587 -38.8587 -17.0847 -17.0847 -15.9758 -15.9757 -13.0095 -13.0094 -12.9255 -12.9251 -12.3343 -12.3338 -12.1957 -12.1956 -5.2327 -5.2325 -3.6918 -3.6917 -1.7728 -1.7723 -1.6100 -1.6088 -0.5676 -0.5652 -0.4095 -0.4086 0.0951 0.0956 0.7704 0.7706 1.2764 1.2806 1.4899 1.4952 1.7992 1.8027 2.1393 2.1444 2.6123 2.6159 2.6938 2.6946 3.0406 3.0408 3.1890 3.1949 3.5535 3.5539 3.7023 3.7057 9.7926 9.7926 12.2443 12.2491 12.5233 12.5235 12.6488 12.6502 12.9927 12.9932 13.3698 13.3711 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 = 0.2000-0.1153 0.4622 ( 14063 PWs) bands (ev): -38.8716 -38.8716 -38.8665 -38.8665 -38.8602 -38.8602 -38.8600 -38.8600 -16.7755 -16.7755 -16.3551 -16.3551 -12.9807 -12.9807 -12.9483 -12.9480 -12.2989 -12.2987 -12.2458 -12.2457 -4.7420 -4.7419 -4.1839 -4.1839 -1.3403 -1.3390 -1.2819 -1.2803 -0.8271 -0.8261 -0.7451 -0.7433 0.1520 0.1524 0.4622 0.4622 1.3566 1.3571 1.4254 1.4280 2.0224 2.0242 2.0816 2.0851 2.6018 2.6042 2.6596 2.6604 3.0049 3.0052 3.1046 3.1065 3.7707 3.7710 3.8373 3.8378 10.7710 10.7722 11.8740 11.8766 12.1989 12.2007 12.3845 12.3879 12.5880 12.5932 12.7260 12.7289 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 0.2317-0.0000 ( 14074 PWs) bands (ev): -38.8743 -38.8743 -38.8682 -38.8682 -38.8596 -38.8596 -38.8564 -38.8564 -17.1858 -17.1858 -15.8219 -15.8218 -13.2258 -13.2256 -12.7197 -12.7196 -12.3285 -12.3284 -12.2118 -12.2118 -5.4245 -5.4244 -3.4735 -3.4734 -2.0128 -2.0125 -1.5596 -1.5592 -0.5493 -0.5485 -0.1460 -0.1452 0.4587 0.4653 0.7669 0.7732 0.9734 0.9747 1.6527 1.6662 1.8767 1.8783 1.9184 1.9296 2.4414 2.4439 2.5111 2.5130 2.9762 2.9784 3.2752 3.2759 3.4632 3.4731 3.6771 3.6870 10.3225 10.3233 11.8739 11.8779 11.9602 11.9608 12.4347 12.4368 13.3394 13.3426 13.5240 13.5249 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 0.2317 0.2311 ( 14058 PWs) bands (ev): -38.8729 -38.8729 -38.8673 -38.8673 -38.8607 -38.8607 -38.8575 -38.8575 -17.0747 -17.0747 -15.9768 -15.9767 -13.1791 -13.1790 -12.7688 -12.7687 -12.3226 -12.3225 -12.2267 -12.2267 -5.2131 -5.2130 -3.6605 -3.6604 -1.8414 -1.8406 -1.4761 -1.4754 -0.5889 -0.5822 -0.3437 -0.3345 0.3813 0.3866 0.6523 0.6573 1.0770 1.0776 1.6403 1.6471 1.8282 1.8368 1.9611 1.9711 2.5287 2.5339 2.6711 2.6736 2.9896 2.9920 3.2596 3.2621 3.4803 3.4866 3.7150 3.7215 10.4771 10.4777 11.7230 11.7248 11.8184 11.8208 12.3122 12.3136 13.0384 13.0412 13.3539 13.3566 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 0.2317 0.4622 ( 14043 PWs) bands (ev): -38.8695 -38.8695 -38.8663 -38.8663 -38.8623 -38.8623 -38.8601 -38.8601 -16.7683 -16.7683 -16.3522 -16.3522 -13.0551 -13.0551 -12.8981 -12.8980 -12.3001 -12.3000 -12.2627 -12.2626 -4.7031 -4.7030 -4.1250 -4.1250 -1.3758 -1.3756 -1.2118 -1.2107 -0.9025 -0.8972 -0.7174 -0.7106 0.2814 0.2826 0.4251 0.4271 1.3181 1.3196 1.5629 1.5660 1.8505 1.8539 1.9430 1.9474 2.7980 2.8013 2.8934 2.8951 2.9409 2.9441 3.2263 3.2280 3.5525 3.5543 3.7035 3.7054 10.9896 10.9903 11.5357 11.5372 11.7424 11.7445 12.0010 12.0023 12.4562 12.4587 12.5453 12.5475 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 0.4628-0.0000 ( 14074 PWs) bands (ev): -38.8720 -38.8720 -38.8700 -38.8699 -38.8607 -38.8607 -38.8558 -38.8558 -17.1845 -17.1844 -15.8219 -15.8218 -13.2252 -13.2251 -12.7035 -12.7033 -12.3879 -12.3876 -12.1775 -12.1774 -5.4277 -5.4276 -3.4773 -3.4773 -1.9936 -1.9933 -1.5083 -1.5080 -0.5248 -0.5247 -0.1847 -0.1841 0.5834 0.5903 0.6311 0.6383 1.0158 1.0171 1.6996 1.7037 1.8365 1.8391 1.9284 1.9333 2.4660 2.4695 2.5482 2.5499 2.8111 2.8133 3.1136 3.1159 3.5492 3.5512 3.7608 3.7611 10.5889 10.5907 11.6771 11.6782 11.9018 11.9062 12.4983 12.5021 12.9829 12.9858 13.5104 13.5159 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 0.4628 0.2311 ( 14045 PWs) bands (ev): -38.8709 -38.8709 -38.8687 -38.8687 -38.8617 -38.8617 -38.8571 -38.8571 -17.0735 -17.0735 -15.9766 -15.9766 -13.1777 -13.1777 -12.7555 -12.7553 -12.3720 -12.3717 -12.2011 -12.2010 -5.2168 -5.2168 -3.6628 -3.6627 -1.8124 -1.8119 -1.4327 -1.4322 -0.5507 -0.5442 -0.3796 -0.3717 0.4510 0.4526 0.5340 0.5354 1.1313 1.1321 1.6571 1.6608 1.8676 1.8737 1.9143 1.9172 2.5815 2.5850 2.6605 2.6634 2.9161 2.9182 3.1695 3.1719 3.5218 3.5246 3.7314 3.7325 10.5996 10.6021 11.5326 11.5348 11.7451 11.7471 12.4190 12.4208 12.7996 12.8015 13.1599 13.1613 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 0.4628 0.4622 ( 14046 PWs) bands (ev): -38.8681 -38.8681 -38.8660 -38.8660 -38.8636 -38.8636 -38.8605 -38.8605 -16.7674 -16.7674 -16.3517 -16.3517 -13.0514 -13.0513 -12.8901 -12.8900 -12.3251 -12.3250 -12.2595 -12.2595 -4.7061 -4.7060 -4.1262 -4.1261 -1.3278 -1.3275 -1.1933 -1.1929 -0.8577 -0.8521 -0.7316 -0.7251 0.2811 0.2824 0.3470 0.3477 1.3817 1.3830 1.6096 1.6130 1.8175 1.8223 1.8815 1.8840 2.8392 2.8409 2.9448 2.9484 3.0097 3.0121 3.2367 3.2378 3.4591 3.4602 3.6230 3.6258 10.8357 10.8384 11.2345 11.2353 11.7808 11.7821 12.1320 12.1334 12.3557 12.3575 12.4416 12.4460 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 0.6940-0.0000 ( 14066 PWs) bands (ev): -38.8727 -38.8727 -38.8678 -38.8678 -38.8623 -38.8623 -38.8556 -38.8556 -17.1887 -17.1887 -15.8203 -15.8202 -13.1361 -13.1360 -12.7606 -12.7605 -12.4583 -12.4583 -12.1388 -12.1388 -5.4442 -5.4441 -3.4825 -3.4824 -1.9361 -1.9360 -1.4384 -1.4380 -0.6178 -0.6171 -0.3043 -0.3042 0.4829 0.4876 0.7236 0.7279 1.1972 1.1992 1.6735 1.6739 1.7617 1.7721 2.0764 2.0863 2.5440 2.5575 2.5589 2.5595 2.6647 2.6776 2.9978 3.0003 3.5831 3.5896 3.7468 3.7553 10.4182 10.4198 11.9020 11.9035 12.0490 12.0494 12.6077 12.6098 12.9643 12.9665 13.2563 13.2601 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 0.6940 0.2311 ( 14041 PWs) bands (ev): -38.8711 -38.8711 -38.8673 -38.8673 -38.8628 -38.8628 -38.8572 -38.8572 -17.0773 -17.0773 -15.9757 -15.9756 -13.1013 -13.1012 -12.7977 -12.7977 -12.4315 -12.4314 -12.1733 -12.1733 -5.2365 -5.2364 -3.6878 -3.6877 -1.7686 -1.7685 -1.3542 -1.3539 -0.5734 -0.5726 -0.4431 -0.4431 0.3818 0.3860 0.6047 0.6083 1.2165 1.2178 1.6466 1.6472 1.7457 1.7520 2.0583 2.0628 2.6526 2.6608 2.7156 2.7180 2.7680 2.7744 3.0379 3.0423 3.6020 3.6130 3.6611 3.6738 10.5066 10.5086 11.7719 11.7722 11.8431 11.8442 12.5529 12.5539 12.6297 12.6298 12.8110 12.8161 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 0.6940 0.4622 ( 14048 PWs) bands (ev): -38.8668 -38.8668 -38.8659 -38.8659 -38.8642 -38.8642 -38.8615 -38.8615 -16.7699 -16.7699 -16.3524 -16.3524 -13.0094 -13.0093 -12.8936 -12.8936 -12.3577 -12.3577 -12.2593 -12.2593 -4.7376 -4.7376 -4.1677 -4.1676 -1.3027 -1.3024 -1.1133 -1.1131 -0.7714 -0.7714 -0.7567 -0.7563 0.2853 0.2867 0.4010 0.4023 1.3214 1.3217 1.5040 1.5044 1.7794 1.7825 1.9321 1.9323 2.8636 2.8662 2.9262 2.9265 3.0842 3.0941 3.2044 3.2136 3.4408 3.4442 3.5344 3.5383 10.8407 10.8437 11.2988 11.2997 11.9002 11.9011 12.0441 12.0456 12.2330 12.2337 12.2707 12.2756 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 = 0.4000-0.2306-0.0000 ( 14076 PWs) bands (ev): -38.8745 -38.8745 -38.8649 -38.8649 -38.8633 -38.8633 -38.8559 -38.8559 -17.1926 -17.1926 -15.8193 -15.8193 -13.0505 -13.0504 -12.8464 -12.8459 -12.4558 -12.4553 -12.1335 -12.1335 -5.4506 -5.4506 -3.4837 -3.4836 -1.9070 -1.9068 -1.4796 -1.4780 -0.6584 -0.6554 -0.3446 -0.3437 0.3851 0.3855 0.8205 0.8215 1.3809 1.3852 1.3979 1.4015 1.9415 1.9473 2.0004 2.0033 2.6011 2.6028 2.6477 2.6509 2.6802 2.6805 3.0149 3.0202 3.6012 3.6038 3.6593 3.6601 10.1465 10.1472 12.0685 12.0710 12.4448 12.4501 12.4576 12.4594 12.9651 12.9690 13.3149 13.3153 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 = 0.4000-0.2306 0.2311 ( 14049 PWs) bands (ev): -38.8728 -38.8728 -38.8648 -38.8648 -38.8633 -38.8633 -38.8575 -38.8575 -17.0808 -17.0808 -15.9753 -15.9753 -13.0302 -13.0302 -12.8645 -12.8641 -12.4301 -12.4297 -12.1691 -12.1691 -5.2444 -5.2443 -3.7022 -3.7022 -1.7584 -1.7581 -1.3782 -1.3770 -0.5932 -0.5909 -0.4616 -0.4611 0.3354 0.3356 0.6958 0.6963 1.3531 1.3566 1.3654 1.3674 1.9311 1.9347 2.0165 2.0183 2.6246 2.6250 2.6644 2.6664 2.8744 2.8756 3.0664 3.0705 3.5834 3.5840 3.6439 3.6458 10.3814 10.3816 11.9902 11.9914 12.2360 12.2375 12.3078 12.3089 12.5198 12.5215 12.9883 12.9894 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 = 0.4000-0.2306 0.4622 ( 14036 PWs) bands (ev): -38.8685 -38.8685 -38.8650 -38.8650 -38.8633 -38.8633 -38.8615 -38.8615 -16.7724 -16.7724 -16.3534 -16.3534 -12.9776 -12.9776 -12.9140 -12.9138 -12.3572 -12.3570 -12.2574 -12.2574 -4.7539 -4.7538 -4.1923 -4.1923 -1.3146 -1.3139 -1.1097 -1.1081 -0.7664 -0.7655 -0.7545 -0.7540 0.3149 0.3151 0.4822 0.4823 1.3106 1.3109 1.3160 1.3180 1.8735 1.8758 1.9631 1.9642 2.7702 2.7720 2.7931 2.7939 3.1735 3.1740 3.1787 3.1812 3.4768 3.4772 3.6118 3.6125 11.0229 11.0240 11.5961 11.5968 11.7811 11.7832 12.1225 12.1238 12.1415 12.1429 12.2894 12.2915 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 0.0006-0.0000 ( 14055 PWs) bands (ev): -38.8752 -38.8752 -38.8662 -38.8662 -38.8607 -38.8607 -38.8564 -38.8564 -17.1908 -17.1908 -15.8203 -15.8202 -13.1331 -13.1330 -12.7939 -12.7935 -12.3881 -12.3875 -12.1660 -12.1659 -5.4394 -5.4392 -3.4761 -3.4759 -1.9495 -1.9491 -1.5663 -1.5650 -0.5977 -0.5951 -0.2448 -0.2436 0.3500 0.3537 0.8000 0.8031 1.1067 1.1080 1.6339 1.6350 1.7712 1.7815 2.0880 2.0967 2.5130 2.5203 2.6286 2.6339 2.8905 2.8943 3.1466 3.1547 3.5220 3.5329 3.6474 3.6605 10.0037 10.0049 12.0275 12.0332 12.2276 12.2305 12.6920 12.6966 13.0416 13.0429 13.6494 13.6507 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 0.0006 0.2311 ( 14076 PWs) bands (ev): -38.8736 -38.8736 -38.8658 -38.8658 -38.8612 -38.8612 -38.8578 -38.8578 -17.0793 -17.0792 -15.9759 -15.9759 -13.1003 -13.1002 -12.8248 -12.8245 -12.3727 -12.3722 -12.1920 -12.1919 -5.2306 -5.2305 -3.6833 -3.6831 -1.7931 -1.7925 -1.4695 -1.4684 -0.5805 -0.5746 -0.4017 -0.3943 0.3069 0.3104 0.6923 0.6946 1.1229 1.1236 1.6101 1.6145 1.8342 1.8436 2.0279 2.0342 2.5451 2.5511 2.7186 2.7199 2.9564 2.9599 3.1939 3.1998 3.5324 3.5421 3.6500 3.6614 10.2477 10.2486 11.8684 11.8728 12.0633 12.0667 12.5791 12.5822 12.8138 12.8182 13.1094 13.1112 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 0.0006 0.4622 ( 14059 PWs) bands (ev): -38.8696 -38.8696 -38.8659 -38.8659 -38.8621 -38.8621 -38.8606 -38.8606 -16.7714 -16.7714 -16.3533 -16.3532 -13.0144 -13.0143 -12.9086 -12.9084 -12.3252 -12.3250 -12.2556 -12.2556 -4.7323 -4.7322 -4.1646 -4.1645 -1.3369 -1.3360 -1.1967 -1.1951 -0.8360 -0.8297 -0.7361 -0.7287 0.2814 0.2824 0.4703 0.4714 1.2471 1.2490 1.4615 1.4652 1.8925 1.8991 1.9816 1.9853 2.7633 2.7668 2.7743 2.7778 3.0774 3.0791 3.2198 3.2219 3.5676 3.5708 3.6600 3.6623 10.9041 10.9055 11.5406 11.5428 11.8950 11.8966 12.2201 12.2227 12.3167 12.3202 12.4085 12.4141 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 7.4200 ev ! total energy = -278.01650869 Ry Harris-Foulkes estimate = -278.01650869 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.64582799 Ry hartree contribution = 79.16147164 Ry xc contribution = -73.17095012 Ry ewald contribution = -175.36120221 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file Li2SiO3.save init_run : 15.58s CPU 27.12s WALL ( 1 calls) electrons : 673.29s CPU 684.22s WALL ( 1 calls) Called by init_run: wfcinit : 12.11s CPU 13.27s WALL ( 1 calls) potinit : 0.25s CPU 2.02s WALL ( 1 calls) Called by electrons: c_bands : 595.13s CPU 602.63s WALL ( 18 calls) sum_band : 70.82s CPU 71.99s WALL ( 18 calls) v_of_rho : 0.37s CPU 1.51s WALL ( 19 calls) v_h : 0.03s CPU 0.03s WALL ( 19 calls) v_xc : 0.34s CPU 0.99s WALL ( 19 calls) newd : 6.06s CPU 6.17s WALL ( 19 calls) mix_rho : 0.78s CPU 1.80s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.65s CPU 2.01s WALL ( 1443 calls) cegterg : 573.24s CPU 580.52s WALL ( 702 calls) Called by sum_band: sum_band:bec : 3.58s CPU 3.76s WALL ( 702 calls) addusdens : 2.38s CPU 2.38s WALL ( 18 calls) Called by *egterg: h_psi : 352.22s CPU 355.32s WALL ( 3043 calls) s_psi : 34.06s CPU 34.24s WALL ( 3043 calls) g_psi : 0.92s CPU 0.92s WALL ( 2302 calls) cdiaghg : 97.30s CPU 96.77s WALL ( 3004 calls) cegterg:over : 42.68s CPU 42.25s WALL ( 2302 calls) cegterg:upda : 17.55s CPU 18.28s WALL ( 2302 calls) cegterg:last : 9.97s CPU 10.21s WALL ( 779 calls) Called by h_psi: h_psi:vloc : 279.50s CPU 281.23s WALL ( 3043 calls) h_psi:vnl : 71.75s CPU 72.82s WALL ( 3043 calls) add_vuspsi : 29.17s CPU 30.13s WALL ( 3043 calls) General routines calbec : 55.82s CPU 55.85s WALL ( 3745 calls) fft : 0.87s CPU 1.84s WALL ( 357 calls) fftw : 303.21s CPU 304.54s WALL ( 676128 calls) Parallel routines fft_scatter : 135.61s CPU 135.54s WALL ( 676485 calls) PWSCF : 11m44.11s CPU 12m39.62s WALL This run was terminated on: 7: 2:56 8Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=