Program PWSCF v.5.1.1 starts on 24Nov2015 at 6:51:16 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 46 27 7 1622 711 111 Max 47 28 8 1627 725 116 Sum 2239 1303 379 77983 34509 5459 bravais-lattice index = 14 lattice parameter (alat) = 9.8406 a.u. unit-cell volume = 790.9364 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.840577 celldm(2)= 1.000000 celldm(3)= 0.927909 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.447091 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447091 0.894488 0.000000 ) a(3) = ( 0.000000 0.000000 0.927909 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.499829 -0.000000 ) b(2) = ( 0.000000 1.117958 -0.000000 ) b(3) = ( 0.000000 0.000000 1.077692 ) 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 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 PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) N 5.00 14.00670 N( 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 ) ( 0.4639543 ) 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 0.2155385), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4310769), wk = 0.0160000 k( 4) = ( 0.0000000 0.2235915 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2235915 0.2155385), wk = 0.0320000 k( 6) = ( 0.0000000 0.2235915 0.4310769), wk = 0.0320000 k( 7) = ( 0.0000000 0.4471830 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4471830 0.2155385), wk = 0.0320000 k( 9) = ( 0.0000000 0.4471830 0.4310769), wk = 0.0320000 k( 10) = ( 0.2000000 0.0999658 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0999658 0.2155385), wk = 0.0320000 k( 12) = ( 0.2000000 0.0999658 0.4310769), wk = 0.0320000 k( 13) = ( 0.2000000 0.3235573 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3235573 0.2155385), wk = 0.0320000 k( 15) = ( 0.2000000 0.3235573 0.4310769), wk = 0.0320000 k( 16) = ( 0.2000000 0.5471489 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5471489 0.2155385), wk = 0.0320000 k( 18) = ( 0.2000000 0.5471489 0.4310769), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472172 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472172 0.2155385), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472172 0.4310769), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1236257 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1236257 0.2155385), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1236257 0.4310769), wk = 0.0320000 k( 25) = ( 0.4000000 0.1999316 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1999316 0.2155385), wk = 0.0320000 k( 27) = ( 0.4000000 0.1999316 0.4310769), wk = 0.0320000 k( 28) = ( 0.4000000 0.4235232 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4235232 0.2155385), wk = 0.0320000 k( 30) = ( 0.4000000 0.4235232 0.4310769), wk = 0.0320000 k( 31) = ( 0.4000000 0.6471147 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6471147 0.2155385), wk = 0.0320000 k( 33) = ( 0.4000000 0.6471147 0.4310769), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2472514 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2472514 0.2155385), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2472514 0.4310769), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0236599 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0236599 0.2155385), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0236599 0.4310769), 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: 77983 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34509 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 184, 58) NL pseudopotentials 0.31 Mb ( 92, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1627) G-vector shells 0.01 Mb ( 822) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 184, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99776, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 67.8 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 89.4 secs total energy = -192.96716753 Ry Harris-Foulkes estimate = -194.09103569 Ry estimated scf accuracy < 2.86160132 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 100.6 secs total energy = -193.09691831 Ry Harris-Foulkes estimate = -193.23580816 Ry estimated scf accuracy < 0.35109255 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 4.6 total cpu time spent up to now is 118.5 secs total energy = -193.23068004 Ry Harris-Foulkes estimate = -193.25013120 Ry estimated scf accuracy < 0.09277525 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 2.6 total cpu time spent up to now is 136.2 secs total energy = -193.21293564 Ry Harris-Foulkes estimate = -193.23321091 Ry estimated scf accuracy < 0.04633071 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 4.5 total cpu time spent up to now is 167.1 secs total energy = -193.22220785 Ry Harris-Foulkes estimate = -193.26382209 Ry estimated scf accuracy < 0.10857535 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 3.8 total cpu time spent up to now is 183.3 secs total energy = -193.23283110 Ry Harris-Foulkes estimate = -193.23438215 Ry estimated scf accuracy < 0.00633535 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.4 total cpu time spent up to now is 193.8 secs total energy = -193.23292675 Ry Harris-Foulkes estimate = -193.23350885 Ry estimated scf accuracy < 0.00220638 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-06, avg # of iterations = 4.2 total cpu time spent up to now is 211.1 secs total energy = -193.23331709 Ry Harris-Foulkes estimate = -193.23338499 Ry estimated scf accuracy < 0.00011356 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 3.8 total cpu time spent up to now is 229.5 secs total energy = -193.23336704 Ry Harris-Foulkes estimate = -193.23338242 Ry estimated scf accuracy < 0.00004767 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 238.5 secs total energy = -193.23336451 Ry Harris-Foulkes estimate = -193.23336932 Ry estimated scf accuracy < 0.00001432 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 3.0 total cpu time spent up to now is 255.2 secs total energy = -193.23337157 Ry Harris-Foulkes estimate = -193.23337158 Ry estimated scf accuracy < 0.00000090 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 1.4 total cpu time spent up to now is 264.5 secs total energy = -193.23337124 Ry Harris-Foulkes estimate = -193.23337159 Ry estimated scf accuracy < 0.00000090 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 277.5 secs total energy = -193.23337135 Ry Harris-Foulkes estimate = -193.23337135 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 3.1 total cpu time spent up to now is 292.3 secs total energy = -193.23337135 Ry Harris-Foulkes estimate = -193.23337136 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-11, avg # of iterations = 1.5 total cpu time spent up to now is 301.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4311 PWs) bands (ev): -13.7190 -13.7190 -13.1359 -13.1359 -10.7873 -10.7873 -9.1079 -9.1079 -8.9695 -8.9695 -8.8656 -8.8656 -3.4665 -3.4665 -3.1759 -3.1759 -2.8944 -2.8944 -0.6915 -0.6915 -0.0891 -0.0891 -0.0194 -0.0194 0.4220 0.4220 0.9534 0.9534 1.5143 1.5143 2.2114 2.2114 2.6778 2.6778 3.3963 3.3963 3.5748 3.5748 3.8051 3.8051 3.8481 3.8481 4.4561 4.4561 4.6389 4.6389 5.4650 5.4650 10.7894 10.7894 12.0264 12.0264 12.1693 12.1693 13.0656 13.0656 13.5641 13.5642 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 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 0.2155 ( 4306 PWs) bands (ev): -13.6535 -13.6535 -13.1806 -13.1806 -10.6812 -10.6812 -9.1824 -9.1824 -9.0577 -9.0577 -8.9430 -8.9430 -3.6690 -3.6690 -3.5016 -3.5016 -2.2891 -2.2891 -0.7273 -0.7273 -0.0521 -0.0521 -0.0063 -0.0063 0.8623 0.8623 1.2563 1.2563 1.4159 1.4159 2.0020 2.0020 2.7276 2.7276 3.2900 3.2900 3.4716 3.4716 3.6268 3.6268 3.7951 3.7951 4.3719 4.3719 4.8008 4.8008 5.4520 5.4520 11.2738 11.2738 12.0344 12.0344 12.6527 12.6527 13.0335 13.0335 13.0519 13.0521 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 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 0.4311 ( 4302 PWs) bands (ev): -13.4905 -13.4905 -13.3092 -13.3092 -10.3533 -10.3533 -9.8092 -9.8092 -8.9582 -8.9582 -8.9124 -8.9124 -3.9710 -3.9710 -3.9331 -3.9331 -0.8769 -0.8769 -0.5901 -0.5901 -0.2986 -0.2986 0.1381 0.1381 0.8365 0.8365 1.0866 1.0866 1.6703 1.6703 1.9358 1.9358 2.6759 2.6759 2.7152 2.7152 3.5917 3.5917 3.7116 3.7116 3.8769 3.8769 4.1918 4.1918 5.1485 5.1485 5.3974 5.3974 11.6622 11.6622 11.6769 11.6769 12.0417 12.0417 12.0762 12.0762 12.7498 12.7498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2236-0.0000 ( 4308 PWs) bands (ev): -13.6541 -13.6540 -13.1432 -13.1430 -10.7807 -10.7803 -9.7217 -9.7187 -8.8161 -8.8126 -8.5825 -8.5745 -3.5406 -3.5391 -2.9585 -2.9570 -2.4383 -2.4367 -0.8301 -0.8217 -0.2191 -0.2154 -0.0824 -0.0817 0.3639 0.3678 1.4151 1.4257 1.4398 1.4486 2.0643 2.0735 2.6629 2.6703 3.1556 3.1622 3.3430 3.3468 3.6040 3.6151 3.7453 3.7584 4.4482 4.4495 4.6597 4.6620 5.3644 5.3680 11.3098 11.3105 12.0027 12.0072 12.4469 12.4495 13.1237 13.1296 13.5069 13.5104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2236 0.2155 ( 4308 PWs) bands (ev): -13.5953 -13.5952 -13.1813 -13.1811 -10.6676 -10.6674 -9.6156 -9.6133 -9.1258 -9.1230 -8.6788 -8.6721 -3.6811 -3.6791 -2.9826 -2.9803 -2.1448 -2.1439 -0.7071 -0.7038 -0.1790 -0.1750 0.1116 0.1133 0.5051 0.5109 1.1457 1.1490 1.7188 1.7252 1.9410 1.9433 2.6917 2.6967 3.0026 3.0063 3.2830 3.2880 3.6005 3.6075 3.7158 3.7245 4.3609 4.3622 4.7808 4.7830 5.3416 5.3441 11.6971 11.6981 12.0104 12.0152 12.4378 12.4399 12.8340 12.8391 12.9719 12.9770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2236 0.4311 ( 4310 PWs) bands (ev): -13.4506 -13.4504 -13.2920 -13.2918 -10.3236 -10.3232 -9.7692 -9.7679 -9.3100 -9.3091 -8.9535 -8.9503 -3.7428 -3.7409 -3.4392 -3.4374 -0.9637 -0.9596 -0.5624 -0.5604 -0.1939 -0.1908 0.1549 0.1560 0.6838 0.6859 1.1383 1.1454 1.3967 1.4012 1.9066 1.9077 2.6112 2.6156 2.7376 2.7448 3.4129 3.4180 3.5379 3.5448 3.8681 3.8730 4.1663 4.1681 5.0519 5.0535 5.2673 5.2677 11.6153 11.6178 11.9669 11.9703 12.1748 12.1794 12.3875 12.3921 12.7733 12.7743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4472-0.0000 ( 4301 PWs) bands (ev): -13.5266 -13.5265 -13.1716 -13.1715 -10.7256 -10.7250 -10.2646 -10.2633 -8.6750 -8.6684 -8.5257 -8.5173 -3.2774 -3.2761 -2.7678 -2.7659 -1.7055 -1.7033 -1.2803 -1.2710 -0.4621 -0.4580 0.0773 0.0788 0.6823 0.6873 1.1589 1.1690 1.6782 1.6788 1.8439 1.8441 2.5733 2.5756 2.7028 2.7064 3.1672 3.1748 3.3887 3.3953 3.6567 3.6662 4.2953 4.2962 4.7655 4.7682 5.1624 5.1659 12.2836 12.2878 12.4622 12.4671 12.5941 12.6031 13.0056 13.0104 13.6175 13.6188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4472 0.2155 ( 4304 PWs) bands (ev): -13.4832 -13.4831 -13.1952 -13.1951 -10.5916 -10.5912 -10.1470 -10.1459 -8.9640 -8.9589 -8.7494 -8.7427 -3.2467 -3.2447 -2.6491 -2.6470 -1.6230 -1.6226 -0.9179 -0.9136 -0.2694 -0.2642 0.1107 0.1150 0.5408 0.5420 0.8454 0.8483 1.6377 1.6390 1.9142 1.9157 2.3539 2.3551 2.7875 2.7915 3.2659 3.2698 3.5415 3.5434 3.5836 3.5860 4.3131 4.3141 4.7746 4.7767 5.1217 5.1243 12.0570 12.0631 12.1419 12.1462 12.5144 12.5160 12.9923 12.9972 13.4936 13.4945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4472 0.4311 ( 4308 PWs) bands (ev): -13.3783 -13.3782 -13.2678 -13.2677 -10.2051 -10.2046 -9.8394 -9.8389 -9.5423 -9.5403 -9.2531 -9.2499 -3.0602 -3.0582 -2.7416 -2.7399 -1.1990 -1.1954 -0.7385 -0.7346 -0.0278 -0.0237 0.2573 0.2601 0.6457 0.6549 0.9163 0.9240 1.3174 1.3242 1.6210 1.6260 2.3782 2.3798 2.6701 2.6736 3.2998 3.3010 3.3427 3.3465 3.8752 3.8783 4.2022 4.2028 4.8517 4.8529 5.0006 5.0015 11.9916 11.9983 12.1670 12.1729 12.5628 12.5665 12.8779 12.8836 13.1196 13.1221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.0000 ( 4308 PWs) bands (ev): -13.6541 -13.6540 -13.1432 -13.1430 -10.7807 -10.7803 -9.7217 -9.7187 -8.8161 -8.8126 -8.5825 -8.5745 -3.5406 -3.5391 -2.9585 -2.9570 -2.4383 -2.4367 -0.8301 -0.8217 -0.2191 -0.2154 -0.0824 -0.0817 0.3639 0.3678 1.4151 1.4257 1.4398 1.4486 2.0643 2.0735 2.6629 2.6703 3.1556 3.1622 3.3430 3.3468 3.6040 3.6151 3.7453 3.7584 4.4482 4.4495 4.6597 4.6620 5.3644 5.3680 11.3098 11.3105 12.0027 12.0072 12.4469 12.4495 13.1237 13.1296 13.5069 13.5104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000 0.2155 ( 4308 PWs) bands (ev): -13.5953 -13.5952 -13.1813 -13.1811 -10.6676 -10.6674 -9.6156 -9.6133 -9.1258 -9.1230 -8.6788 -8.6721 -3.6811 -3.6791 -2.9826 -2.9803 -2.1448 -2.1439 -0.7071 -0.7038 -0.1790 -0.1750 0.1116 0.1133 0.5051 0.5109 1.1457 1.1490 1.7188 1.7252 1.9410 1.9433 2.6917 2.6967 3.0026 3.0063 3.2830 3.2880 3.6005 3.6075 3.7158 3.7245 4.3609 4.3622 4.7808 4.7830 5.3416 5.3441 11.6971 11.6981 12.0104 12.0152 12.4378 12.4399 12.8340 12.8391 12.9719 12.9769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000 0.4311 ( 4310 PWs) bands (ev): -13.4506 -13.4504 -13.2920 -13.2918 -10.3236 -10.3232 -9.7692 -9.7679 -9.3100 -9.3091 -8.9535 -8.9503 -3.7428 -3.7409 -3.4392 -3.4374 -0.9637 -0.9596 -0.5624 -0.5604 -0.1939 -0.1908 0.1549 0.1560 0.6838 0.6859 1.1383 1.1454 1.3967 1.4012 1.9066 1.9077 2.6112 2.6156 2.7376 2.7448 3.4129 3.4180 3.5379 3.5448 3.8681 3.8730 4.1663 4.1681 5.0519 5.0535 5.2673 5.2677 11.6153 11.6178 11.9669 11.9703 12.1748 12.1794 12.3875 12.3921 12.7733 12.7744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3236-0.0000 ( 4301 PWs) bands (ev): -13.5757 -13.5756 -13.1501 -13.1500 -10.4712 -10.4698 -10.4592 -10.4584 -8.6820 -8.6753 -8.5077 -8.4992 -3.5508 -3.5490 -2.3927 -2.3882 -2.0423 -2.0391 -1.1527 -1.1436 -0.6669 -0.6588 0.3016 0.3032 0.8432 0.8497 0.8626 0.8739 1.5090 1.5214 2.1523 2.1659 2.5339 2.5482 2.7614 2.7683 3.0956 3.1059 3.6180 3.6269 3.7594 3.7595 4.2279 4.2304 4.5884 4.5899 5.2600 5.2664 11.9651 11.9677 12.2603 12.2684 12.7245 12.7329 13.2079 13.2092 13.4752 13.4767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3236 0.2155 ( 4309 PWs) bands (ev): -13.5262 -13.5261 -13.1814 -13.1814 -10.3521 -10.3515 -10.3228 -10.3219 -8.9508 -8.9457 -8.7508 -8.7441 -3.5119 -3.5108 -2.2676 -2.2654 -1.9964 -1.9951 -0.7406 -0.7351 -0.4631 -0.4537 0.4314 0.4344 0.4574 0.4615 0.6544 0.6577 1.5048 1.5074 2.2553 2.2614 2.3591 2.3639 2.7363 2.7424 3.2237 3.2305 3.6009 3.6013 3.8233 3.8236 4.3550 4.3572 4.4992 4.5002 5.2196 5.2249 11.9575 11.9587 12.0837 12.0904 12.3224 12.3264 13.1562 13.1576 13.3605 13.3627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3236 0.4311 ( 4301 PWs) bands (ev): -13.4050 -13.4049 -13.2730 -13.2729 -10.0279 -10.0273 -9.9054 -9.9047 -9.5123 -9.5098 -9.3147 -9.3114 -3.2541 -3.2538 -2.7657 -2.7651 -1.1820 -1.1783 -0.3997 -0.3978 -0.1782 -0.1776 0.2106 0.2115 0.2970 0.3083 1.0691 1.0766 1.2204 1.2293 2.0200 2.0238 2.2612 2.2677 2.5533 2.5610 3.3686 3.3725 3.5116 3.5177 3.9833 3.9837 4.2531 4.2534 4.6793 4.6798 5.0289 5.0314 11.9245 11.9329 11.9613 11.9629 12.4890 12.4901 12.8522 12.8616 13.0143 13.0172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5471-0.0000 ( 4304 PWs) bands (ev): -13.4675 -13.4674 -13.1666 -13.1666 -11.0109 -11.0104 -10.0766 -10.0748 -8.6695 -8.6629 -8.5575 -8.5490 -3.4120 -3.4104 -2.1525 -2.1507 -1.5113 -1.5057 -1.3363 -1.3342 -0.9264 -0.9219 -0.0111 -0.0049 0.6865 0.6890 1.1562 1.1686 1.5526 1.5625 2.2556 2.2614 2.3290 2.3300 2.6696 2.6782 3.0487 3.0514 3.4664 3.4761 3.6854 3.6900 4.2023 4.2034 4.8015 4.8031 5.0188 5.0239 12.2591 12.2712 12.6211 12.6265 12.8177 12.8213 13.1098 13.1156 13.7997 13.8047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5471 0.2155 ( 4303 PWs) bands (ev): -13.4310 -13.4309 -13.1871 -13.1870 -10.8523 -10.8521 -9.9743 -9.9729 -9.0009 -8.9958 -8.7573 -8.7506 -3.1631 -3.1621 -2.2713 -2.2682 -1.5609 -1.5575 -0.9203 -0.9167 -0.4988 -0.4919 -0.3889 -0.3858 0.7659 0.7712 1.2306 1.2341 1.2800 1.2842 2.0783 2.0790 2.3273 2.3292 2.6859 2.6872 3.2542 3.2581 3.4422 3.4481 3.7663 3.7675 4.2405 4.2418 4.7251 4.7272 4.9594 4.9643 11.9819 11.9912 12.2011 12.2035 12.6303 12.6336 13.2469 13.2484 13.6939 13.6967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5471 0.4311 ( 4302 PWs) bands (ev): -13.3429 -13.3428 -13.2494 -13.2493 -10.3966 -10.3958 -9.7626 -9.7610 -9.6142 -9.6131 -9.2076 -9.2044 -2.7018 -2.7007 -2.3513 -2.3498 -1.5971 -1.5956 -1.1848 -1.1841 -0.0148 -0.0123 0.4320 0.4407 0.7210 0.7263 1.0256 1.0265 1.2055 1.2127 1.8137 1.8217 2.1875 2.1924 2.5607 2.5646 3.3383 3.3395 3.4270 3.4292 4.0100 4.0110 4.2670 4.2689 4.5787 4.5800 4.7549 4.7585 12.0553 12.0587 12.2806 12.2900 12.6454 12.6473 12.9730 12.9767 13.2194 13.2251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.0000 ( 4289 PWs) bands (ev): -13.4975 -13.4975 -13.1573 -13.1570 -11.1859 -11.1856 -9.5850 -9.5816 -8.8321 -8.8287 -8.6000 -8.5919 -3.4549 -3.4533 -2.5825 -2.5790 -1.8028 -1.7985 -1.0241 -1.0148 -0.5132 -0.5092 -0.3687 -0.3662 0.5576 0.5589 0.9682 0.9804 1.9036 1.9108 2.3893 2.3967 2.4489 2.4508 2.6795 2.6890 3.0744 3.0830 3.5094 3.5254 3.6109 3.6270 4.4934 4.4957 4.8030 4.8064 5.1728 5.1754 11.8642 11.8711 12.2094 12.2118 12.5694 12.5757 13.2290 13.2322 13.5205 13.5227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.2155 ( 4299 PWs) bands (ev): -13.4559 -13.4558 -13.1805 -13.1802 -11.0391 -11.0390 -9.5125 -9.5097 -9.1757 -9.1727 -8.6936 -8.6869 -3.2343 -3.2317 -2.7187 -2.7156 -1.8871 -1.8840 -0.9491 -0.9451 -0.5161 -0.5120 0.0882 0.0954 0.6063 0.6094 1.2281 1.2347 1.6466 1.6490 2.2270 2.2300 2.3917 2.3939 2.7635 2.7696 3.1085 3.1146 3.5017 3.5091 3.6116 3.6209 4.3881 4.3905 4.8417 4.8441 5.1024 5.1036 11.9267 11.9335 12.3690 12.3731 12.5363 12.5404 12.7767 12.7792 13.2826 13.2854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.4311 ( 4308 PWs) bands (ev): -13.3559 -13.3557 -13.2507 -13.2505 -10.6065 -10.6061 -9.9414 -9.9401 -9.2392 -9.2381 -8.9407 -8.9374 -3.1767 -3.1734 -2.9357 -2.9325 -1.4485 -1.4453 -1.0835 -1.0812 -0.0802 -0.0762 0.6651 0.6682 0.9224 0.9266 1.1019 1.1023 1.3688 1.3713 1.5587 1.5664 2.5325 2.5346 2.7724 2.7751 3.2995 3.3016 3.3525 3.3539 3.8238 3.8274 4.1441 4.1454 4.9097 4.9118 4.9942 4.9958 11.7332 11.7355 12.1098 12.1109 12.4647 12.4703 12.7345 12.7430 13.1275 13.1293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1236-0.0000 ( 4306 PWs) bands (ev): -13.6158 -13.6157 -13.1407 -13.1404 -11.0536 -11.0534 -9.0758 -9.0749 -8.9889 -8.9864 -8.8341 -8.8298 -3.4502 -3.4486 -3.0097 -3.0068 -2.4144 -2.4108 -0.8211 -0.8171 -0.2842 -0.2817 0.1813 0.1824 0.2029 0.2029 0.7559 0.7570 1.7694 1.7695 2.4378 2.4391 2.6376 2.6393 2.9815 2.9831 3.2897 3.2904 3.6960 3.6964 3.7208 3.7213 4.4802 4.4807 4.8322 4.8328 5.3537 5.3539 11.3949 11.3953 11.5903 11.5963 12.6330 12.6360 13.0436 13.0441 13.4360 13.4376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1236 0.2155 ( 4302 PWs) bands (ev): -13.5600 -13.5599 -13.1755 -13.1751 -10.9266 -10.9264 -9.2503 -9.2500 -9.0350 -9.0343 -8.9010 -8.8992 -3.4063 -3.4043 -3.2486 -3.2462 -2.2009 -2.1983 -0.8702 -0.8678 -0.2624 -0.2595 0.2669 0.2672 0.6157 0.6163 1.2070 1.2084 1.5288 1.5290 2.2192 2.2200 2.7373 2.7399 2.8906 2.8911 3.3077 3.3100 3.5661 3.5675 3.6631 3.6635 4.3082 4.3084 4.9652 4.9653 5.3002 5.3004 11.8124 11.8153 11.8159 11.8185 12.7988 12.7992 12.8957 12.8985 13.0523 13.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1236 0.4311 ( 4324 PWs) bands (ev): -13.4239 -13.4237 -13.2769 -13.2766 -10.5433 -10.5431 -9.9298 -9.9295 -8.9510 -8.9503 -8.9011 -8.9003 -3.6490 -3.6473 -3.6107 -3.6090 -1.1538 -1.1509 -0.8413 -0.8410 -0.1878 -0.1840 0.4100 0.4106 1.0635 1.0637 1.2167 1.2171 1.3797 1.3807 1.6493 1.6498 2.7930 2.7947 2.8328 2.8362 3.4549 3.4563 3.5797 3.5807 3.7002 3.7004 4.0285 4.0290 5.1512 5.1513 5.2537 5.2542 11.6545 11.6564 11.7057 11.7075 12.3076 12.3160 12.5066 12.5140 12.9255 12.9274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1999-0.0000 ( 4301 PWs) bands (ev): -13.5266 -13.5265 -13.1716 -13.1715 -10.7256 -10.7250 -10.2646 -10.2633 -8.6750 -8.6684 -8.5257 -8.5173 -3.2774 -3.2761 -2.7678 -2.7659 -1.7055 -1.7033 -1.2803 -1.2710 -0.4621 -0.4580 0.0773 0.0788 0.6823 0.6873 1.1589 1.1690 1.6782 1.6788 1.8439 1.8441 2.5733 2.5756 2.7028 2.7064 3.1672 3.1748 3.3887 3.3953 3.6567 3.6662 4.2953 4.2962 4.7655 4.7682 5.1624 5.1659 12.2836 12.2878 12.4622 12.4671 12.5941 12.6031 13.0056 13.0104 13.6175 13.6188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1999 0.2155 ( 4304 PWs) bands (ev): -13.4832 -13.4831 -13.1952 -13.1951 -10.5916 -10.5912 -10.1470 -10.1459 -8.9640 -8.9589 -8.7494 -8.7427 -3.2467 -3.2447 -2.6491 -2.6470 -1.6230 -1.6226 -0.9179 -0.9136 -0.2694 -0.2642 0.1107 0.1150 0.5408 0.5420 0.8454 0.8483 1.6377 1.6390 1.9142 1.9157 2.3539 2.3551 2.7875 2.7915 3.2659 3.2698 3.5415 3.5434 3.5836 3.5860 4.3131 4.3141 4.7746 4.7767 5.1217 5.1243 12.0570 12.0631 12.1419 12.1462 12.5144 12.5160 12.9923 12.9972 13.4936 13.4945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1999 0.4311 ( 4308 PWs) bands (ev): -13.3783 -13.3782 -13.2678 -13.2677 -10.2051 -10.2046 -9.8394 -9.8389 -9.5423 -9.5403 -9.2531 -9.2499 -3.0602 -3.0582 -2.7416 -2.7399 -1.1990 -1.1954 -0.7385 -0.7346 -0.0278 -0.0237 0.2573 0.2601 0.6457 0.6549 0.9163 0.9240 1.3174 1.3242 1.6210 1.6260 2.3782 2.3798 2.6701 2.6736 3.2998 3.3010 3.3427 3.3465 3.8752 3.8783 4.2022 4.2028 4.8517 4.8529 5.0006 5.0015 11.9916 11.9983 12.1670 12.1729 12.5628 12.5665 12.8779 12.8836 13.1196 13.1221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4235-0.0000 ( 4304 PWs) bands (ev): -13.4675 -13.4674 -13.1666 -13.1666 -11.0109 -11.0104 -10.0766 -10.0748 -8.6695 -8.6629 -8.5575 -8.5490 -3.4120 -3.4104 -2.1525 -2.1507 -1.5113 -1.5057 -1.3363 -1.3342 -0.9264 -0.9219 -0.0111 -0.0049 0.6865 0.6890 1.1562 1.1686 1.5526 1.5625 2.2556 2.2614 2.3290 2.3300 2.6696 2.6782 3.0487 3.0514 3.4664 3.4761 3.6854 3.6900 4.2023 4.2034 4.8015 4.8031 5.0188 5.0239 12.2591 12.2712 12.6211 12.6265 12.8177 12.8213 13.1099 13.1156 13.7996 13.8047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4235 0.2155 ( 4303 PWs) bands (ev): -13.4310 -13.4309 -13.1871 -13.1870 -10.8523 -10.8521 -9.9743 -9.9729 -9.0009 -8.9958 -8.7573 -8.7506 -3.1631 -3.1621 -2.2713 -2.2682 -1.5609 -1.5575 -0.9203 -0.9167 -0.4988 -0.4919 -0.3889 -0.3858 0.7659 0.7712 1.2306 1.2341 1.2800 1.2842 2.0783 2.0790 2.3273 2.3292 2.6859 2.6872 3.2542 3.2581 3.4422 3.4481 3.7663 3.7675 4.2405 4.2418 4.7251 4.7272 4.9594 4.9643 11.9819 11.9912 12.2011 12.2035 12.6303 12.6336 13.2469 13.2484 13.6939 13.6967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4235 0.4311 ( 4302 PWs) bands (ev): -13.3429 -13.3428 -13.2494 -13.2493 -10.3966 -10.3958 -9.7626 -9.7610 -9.6142 -9.6131 -9.2076 -9.2044 -2.7018 -2.7007 -2.3513 -2.3498 -1.5971 -1.5956 -1.1848 -1.1841 -0.0148 -0.0123 0.4320 0.4407 0.7210 0.7263 1.0256 1.0265 1.2055 1.2127 1.8137 1.8217 2.1875 2.1924 2.5607 2.5646 3.3383 3.3395 3.4270 3.4292 4.0100 4.0110 4.2670 4.2689 4.5787 4.5800 4.7549 4.7585 12.0553 12.0587 12.2806 12.2900 12.6454 12.6473 12.9730 12.9767 13.2195 13.2250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6471-0.0000 ( 4272 PWs) bands (ev): -13.3872 -13.3871 -13.1552 -13.1552 -11.4364 -11.4362 -9.5086 -9.5050 -8.8465 -8.8430 -8.6167 -8.6084 -3.5215 -3.5206 -1.8180 -1.8135 -1.3068 -1.3065 -1.0146 -1.0087 -1.0006 -0.9922 -0.9017 -0.8987 0.5585 0.5711 0.9394 0.9428 2.0480 2.0499 2.3233 2.3332 2.4334 2.4427 2.7659 2.7752 2.8887 2.9008 3.3725 3.3773 3.4908 3.4932 4.6570 4.6602 4.6840 4.6884 5.0701 5.0738 12.1273 12.1348 12.4185 12.4187 12.8413 12.8421 13.3883 13.3981 13.4314 13.4327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6471 0.2155 ( 4312 PWs) bands (ev): -13.3600 -13.3599 -13.1719 -13.1719 -11.2652 -11.2652 -9.4319 -9.4291 -9.2363 -9.2337 -8.7068 -8.7000 -3.0592 -3.0590 -2.2827 -2.2786 -1.5033 -1.5028 -1.3759 -1.3757 -0.6920 -0.6893 -0.2212 -0.2119 0.8399 0.8464 1.0363 1.0403 2.0328 2.0344 2.0443 2.0455 2.4592 2.4629 2.6226 2.6245 2.9746 2.9812 3.3229 3.3249 3.6478 3.6501 4.6089 4.6108 4.6214 4.6248 4.9447 4.9473 12.0704 12.0786 12.2840 12.2844 12.8155 12.8167 12.8787 12.8876 13.7483 13.7503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6471 0.4311 ( 4315 PWs) bands (ev): -13.2935 -13.2934 -13.2214 -13.2214 -10.7716 -10.7711 -10.0293 -10.0279 -9.2200 -9.2195 -8.9415 -8.9384 -2.4901 -2.4886 -2.2289 -2.2280 -2.1775 -2.1772 -1.6560 -1.6559 0.0532 0.0539 0.6288 0.6349 0.9334 0.9340 1.0757 1.0791 1.5106 1.5144 1.9627 1.9728 2.2193 2.2222 2.5129 2.5143 3.2724 3.2755 3.3200 3.3202 3.9381 3.9416 4.3483 4.3512 4.5857 4.5871 4.7158 4.7159 11.8162 11.8182 12.3315 12.3343 12.4042 12.4113 12.9357 12.9443 13.1597 13.1610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2473-0.0000 ( 4270 PWs) bands (ev): -13.4083 -13.4083 -13.1483 -13.1481 -11.4871 -11.4870 -9.0469 -9.0465 -8.9478 -8.9445 -8.8558 -8.8514 -3.5639 -3.5629 -1.9643 -1.9586 -1.8619 -1.8571 -1.0695 -1.0620 -0.6904 -0.6842 -0.2640 -0.2626 0.1905 0.1922 0.8146 0.8147 2.1768 2.1769 2.3061 2.3092 2.5794 2.5842 2.6924 2.6938 2.9852 2.9877 3.3516 3.3527 3.5511 3.5519 4.5463 4.5465 4.9687 4.9695 5.2023 5.2024 11.8357 11.8411 12.4801 12.4812 12.5332 12.5343 13.1269 13.1271 13.2260 13.2262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2473 0.2155 ( 4315 PWs) bands (ev): -13.3772 -13.3771 -13.1670 -13.1667 -11.3221 -11.3221 -9.3133 -9.3133 -9.0169 -9.0165 -8.8826 -8.8816 -3.1246 -3.1236 -2.3393 -2.3361 -2.1985 -2.1960 -1.1676 -1.1642 -0.5441 -0.5411 0.2832 0.2837 0.6111 0.6118 0.9313 0.9328 2.1242 2.1259 2.2521 2.2521 2.5415 2.5432 2.5766 2.5802 2.8573 2.8595 3.3402 3.3413 3.6068 3.6071 4.4550 4.4552 4.9582 4.9586 5.0588 5.0589 12.0205 12.0273 12.5239 12.5292 12.5544 12.5545 13.0662 13.0689 13.2848 13.2872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2473 0.4311 ( 4320 PWs) bands (ev): -13.3021 -13.3020 -13.2219 -13.2217 -10.8408 -10.8407 -10.1067 -10.1065 -8.9515 -8.9512 -8.9002 -8.8998 -2.9391 -2.9378 -2.8296 -2.8280 -1.8424 -1.8416 -1.3603 -1.3596 0.0324 0.0347 0.8660 0.8666 0.8683 0.8709 1.0993 1.1019 1.5946 1.5955 1.7515 1.7522 2.5519 2.5531 2.6369 2.6396 3.1509 3.1518 3.3137 3.3144 3.8069 3.8074 4.1652 4.1660 4.9160 4.9166 4.9188 4.9193 11.7899 11.7911 11.8822 11.8841 12.5874 12.5942 12.7120 12.7175 13.3530 13.3547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0237-0.0000 ( 4289 PWs) bands (ev): -13.4975 -13.4975 -13.1573 -13.1570 -11.1859 -11.1856 -9.5850 -9.5816 -8.8321 -8.8287 -8.6000 -8.5919 -3.4549 -3.4533 -2.5825 -2.5790 -1.8028 -1.7985 -1.0241 -1.0148 -0.5132 -0.5092 -0.3687 -0.3662 0.5576 0.5589 0.9682 0.9804 1.9036 1.9108 2.3893 2.3967 2.4489 2.4508 2.6795 2.6890 3.0744 3.0830 3.5094 3.5254 3.6109 3.6270 4.4934 4.4957 4.8030 4.8064 5.1728 5.1754 11.8642 11.8711 12.2094 12.2118 12.5694 12.5757 13.2290 13.2322 13.5205 13.5227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0237 0.2155 ( 4299 PWs) bands (ev): -13.4559 -13.4558 -13.1805 -13.1802 -11.0391 -11.0390 -9.5125 -9.5097 -9.1757 -9.1727 -8.6936 -8.6869 -3.2343 -3.2317 -2.7187 -2.7156 -1.8871 -1.8840 -0.9491 -0.9451 -0.5161 -0.5120 0.0882 0.0954 0.6063 0.6094 1.2281 1.2347 1.6466 1.6490 2.2270 2.2300 2.3917 2.3939 2.7635 2.7696 3.1085 3.1146 3.5017 3.5091 3.6116 3.6209 4.3881 4.3905 4.8417 4.8441 5.1024 5.1036 11.9267 11.9335 12.3690 12.3731 12.5363 12.5404 12.7767 12.7792 13.2826 13.2854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0237 0.4311 ( 4308 PWs) bands (ev): -13.3559 -13.3557 -13.2507 -13.2505 -10.6065 -10.6061 -9.9414 -9.9401 -9.2392 -9.2381 -8.9407 -8.9374 -3.1767 -3.1734 -2.9357 -2.9325 -1.4485 -1.4453 -1.0835 -1.0812 -0.0802 -0.0762 0.6651 0.6682 0.9224 0.9266 1.1019 1.1023 1.3688 1.3713 1.5587 1.5664 2.5325 2.5346 2.7724 2.7751 3.2995 3.3016 3.3525 3.3539 3.8238 3.8274 4.1441 4.1454 4.9097 4.9118 4.9942 4.9958 11.7332 11.7355 12.1098 12.1109 12.4647 12.4703 12.7345 12.7430 13.1275 13.1293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9374 ev ! total energy = -193.23337135 Ry Harris-Foulkes estimate = -193.23337135 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.98870144 Ry hartree contribution = 58.12175634 Ry xc contribution = -64.15865841 Ry ewald contribution = -126.20776783 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Si2N2O.save init_run : 15.33s CPU 26.19s WALL ( 1 calls) electrons : 228.51s CPU 234.17s WALL ( 1 calls) Called by init_run: wfcinit : 4.42s CPU 5.37s WALL ( 1 calls) potinit : 0.54s CPU 1.96s WALL ( 1 calls) Called by electrons: c_bands : 187.40s CPU 189.57s WALL ( 15 calls) sum_band : 34.13s CPU 35.28s WALL ( 15 calls) v_of_rho : 0.35s CPU 1.23s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.31s CPU 0.86s WALL ( 16 calls) newd : 5.72s CPU 5.93s WALL ( 16 calls) mix_rho : 0.47s CPU 1.62s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.63s WALL ( 1209 calls) cegterg : 179.55s CPU 181.52s WALL ( 585 calls) Called by sum_band: sum_band:bec : 3.99s CPU 4.16s WALL ( 585 calls) addusdens : 1.79s CPU 1.91s WALL ( 15 calls) Called by *egterg: h_psi : 94.19s CPU 96.29s WALL ( 2372 calls) s_psi : 14.19s CPU 14.23s WALL ( 2372 calls) g_psi : 0.17s CPU 0.16s WALL ( 1748 calls) cdiaghg : 45.70s CPU 46.04s WALL ( 2333 calls) cegterg:over : 12.83s CPU 12.38s WALL ( 1748 calls) cegterg:upda : 2.13s CPU 2.76s WALL ( 1748 calls) cegterg:last : 1.05s CPU 1.25s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 65.91s CPU 67.14s WALL ( 2372 calls) h_psi:vnl : 28.15s CPU 28.86s WALL ( 2372 calls) add_vuspsi : 10.52s CPU 11.27s WALL ( 2372 calls) General routines calbec : 24.84s CPU 24.72s WALL ( 2957 calls) fft : 1.01s CPU 1.85s WALL ( 480 calls) ffts : 0.09s CPU 0.12s WALL ( 124 calls) fftw : 79.66s CPU 81.06s WALL ( 429556 calls) interpolate : 0.22s CPU 0.29s WALL ( 124 calls) Parallel routines fft_scatter : 55.51s CPU 55.88s WALL ( 430160 calls) PWSCF : 4m30.36s CPU 5m12.87s WALL This run was terminated on: 6:56:28 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=