Program PWSCF v.5.1.1 starts on 24Nov2015 at 17: 8:57 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 51 29 8 1895 830 128 Max 53 30 9 1898 846 133 Sum 2473 1437 417 90999 40215 6283 bravais-lattice index = 14 lattice parameter (alat) = 10.3458 a.u. unit-cell volume = 923.1180 (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)= 10.345796 celldm(2)= 1.000000 celldm(3)= 0.932461 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.448078 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448078 0.893994 0.000000 ) a(3) = ( 0.000000 0.000000 0.932461 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.501209 -0.000000 ) b(2) = ( 0.000000 1.118575 -0.000000 ) b(3) = ( 0.000000 0.000000 1.072431 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 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 ) ( -0.4662305 ) 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 0.2144862), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4289724), wk = 0.0160000 k( 4) = ( 0.0000000 0.2237151 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2237151 0.2144862), wk = 0.0320000 k( 6) = ( 0.0000000 0.2237151 0.4289724), wk = 0.0320000 k( 7) = ( 0.0000000 0.4474301 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4474301 0.2144862), wk = 0.0320000 k( 9) = ( 0.0000000 0.4474301 0.4289724), wk = 0.0320000 k( 10) = ( 0.2000000 0.1002418 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1002418 0.2144862), wk = 0.0320000 k( 12) = ( 0.2000000 0.1002418 0.4289724), wk = 0.0320000 k( 13) = ( 0.2000000 0.3239569 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3239569 0.2144862), wk = 0.0320000 k( 15) = ( 0.2000000 0.3239569 0.4289724), wk = 0.0320000 k( 16) = ( 0.2000000 0.5476719 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5476719 0.2144862), wk = 0.0320000 k( 18) = ( 0.2000000 0.5476719 0.4289724), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471883 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471883 0.2144862), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471883 0.4289724), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1234732 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1234732 0.2144862), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1234732 0.4289724), wk = 0.0320000 k( 25) = ( 0.4000000 0.2004837 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2004837 0.2144862), wk = 0.0320000 k( 27) = ( 0.4000000 0.2004837 0.4289724), wk = 0.0320000 k( 28) = ( 0.4000000 0.4241987 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4241987 0.2144862), wk = 0.0320000 k( 30) = ( 0.4000000 0.4241987 0.4289724), wk = 0.0320000 k( 31) = ( 0.4000000 0.6479138 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6479138 0.2144862), wk = 0.0320000 k( 33) = ( 0.4000000 0.6479138 0.4289724), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2469464 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2469464 0.2144862), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2469464 0.4289724), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0232314 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0232314 0.2144862), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0232314 0.4289724), 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: 90999 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 40215 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 224, 58) NL pseudopotentials 0.24 Mb ( 112, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1896) G-vector shells 0.01 Mb ( 974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 224, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.25 Mb ( 140, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 47.99716, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 39.5 secs per-process dynamical memory: 33.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 52.9 secs total energy = -193.32958399 Ry Harris-Foulkes estimate = -194.54437914 Ry estimated scf accuracy < 2.95391504 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-03, avg # of iterations = 2.0 total cpu time spent up to now is 63.2 secs total energy = -193.72078603 Ry Harris-Foulkes estimate = -193.76187577 Ry estimated scf accuracy < 0.15072402 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 5.4 total cpu time spent up to now is 79.9 secs total energy = -193.75296621 Ry Harris-Foulkes estimate = -193.75640899 Ry estimated scf accuracy < 0.03193149 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.65E-05, avg # of iterations = 1.5 total cpu time spent up to now is 88.2 secs total energy = -193.75404157 Ry Harris-Foulkes estimate = -193.75409987 Ry estimated scf accuracy < 0.00465404 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.70E-06, avg # of iterations = 4.5 total cpu time spent up to now is 100.5 secs total energy = -193.75424700 Ry Harris-Foulkes estimate = -193.75457706 Ry estimated scf accuracy < 0.00072964 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 4.4 total cpu time spent up to now is 112.9 secs total energy = -193.75437827 Ry Harris-Foulkes estimate = -193.75438656 Ry estimated scf accuracy < 0.00004060 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.46E-08, avg # of iterations = 3.5 total cpu time spent up to now is 125.4 secs total energy = -193.75438270 Ry Harris-Foulkes estimate = -193.75439118 Ry estimated scf accuracy < 0.00002521 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 137.2 secs total energy = -193.75438825 Ry Harris-Foulkes estimate = -193.75438983 Ry estimated scf accuracy < 0.00000526 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 145.0 secs total energy = -193.75438851 Ry Harris-Foulkes estimate = -193.75438867 Ry estimated scf accuracy < 0.00000102 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 3.1 total cpu time spent up to now is 158.4 secs total energy = -193.75438936 Ry Harris-Foulkes estimate = -193.75438952 Ry estimated scf accuracy < 0.00000117 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 1.0 total cpu time spent up to now is 166.2 secs total energy = -193.75438916 Ry Harris-Foulkes estimate = -193.75438937 Ry estimated scf accuracy < 0.00000066 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 177.4 secs total energy = -193.75438930 Ry Harris-Foulkes estimate = -193.75438930 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 190.5 secs total energy = -193.75438931 Ry Harris-Foulkes estimate = -193.75438931 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 199.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5037 PWs) bands (ev): -13.7643 -13.7643 -13.1266 -13.1266 -11.4275 -11.4275 -9.9775 -9.9775 -9.9007 -9.9007 -9.6128 -9.6128 -4.4985 -4.4985 -4.2075 -4.2075 -4.0153 -4.0153 -1.2514 -1.2514 -0.8771 -0.8771 -0.8448 -0.8448 0.0844 0.0844 0.6083 0.6083 1.3341 1.3341 1.3767 1.3767 2.2825 2.2825 2.6365 2.6365 3.0237 3.0237 3.2154 3.2154 3.6160 3.6160 3.6325 3.6325 3.8417 3.8417 3.9297 3.9297 7.1708 7.1708 9.2128 9.2128 10.0615 10.0615 10.4924 10.4924 12.1745 12.1746 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 0.2145 ( 5059 PWs) bands (ev): -13.6880 -13.6880 -13.1695 -13.1695 -11.3453 -11.3453 -9.9526 -9.9526 -9.9338 -9.9338 -9.8714 -9.8714 -4.4858 -4.4858 -4.3722 -4.3722 -3.8594 -3.8594 -1.0535 -1.0535 -0.7302 -0.7302 -0.3992 -0.3992 0.4789 0.4789 0.5638 0.5638 0.8669 0.8669 1.0337 1.0337 2.2165 2.2165 2.5140 2.5140 3.0858 3.0858 3.1809 3.1809 3.6142 3.6142 3.6442 3.6442 3.8027 3.8027 3.9141 3.9141 7.7638 7.7638 9.1504 9.1504 10.4418 10.4418 10.4730 10.4730 10.7926 10.7926 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 0.4290 ( 5025 PWs) bands (ev): -13.5004 -13.5004 -13.3006 -13.3006 -11.0740 -11.0740 -10.5774 -10.5774 -9.8557 -9.8557 -9.8305 -9.8305 -4.8576 -4.8576 -4.8285 -4.8285 -2.3843 -2.3843 -0.8205 -0.8205 -0.6545 -0.6545 -0.2529 -0.2529 -0.0222 -0.0222 0.4170 0.4170 0.9510 0.9510 1.0932 1.0932 2.1220 2.1220 2.2141 2.2141 3.0603 3.0603 3.1788 3.1788 3.6568 3.6568 3.7479 3.7479 3.8799 3.8799 4.0153 4.0153 8.6167 8.6167 9.0059 9.0059 9.3476 9.3476 9.3861 9.3861 11.2177 11.2177 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 0.2237-0.0000 ( 5032 PWs) bands (ev): -13.6803 -13.6800 -13.1357 -13.1350 -11.4436 -11.4415 -10.5930 -10.5812 -9.5822 -9.5717 -9.4791 -9.4525 -4.6077 -4.6057 -4.3680 -4.3603 -3.2065 -3.1867 -1.5752 -1.4964 -0.9659 -0.9412 -0.7613 -0.7166 0.3921 0.4271 0.5652 0.5833 1.1102 1.1350 1.1563 1.1767 2.2665 2.2683 2.5070 2.5187 2.9032 2.9092 3.1789 3.1916 3.3046 3.3149 3.5482 3.5494 3.8000 3.8015 4.0542 4.0589 7.7662 7.7676 9.4501 9.4770 10.1963 10.2019 10.6643 10.6801 11.4527 11.4632 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 0.2237 0.2145 ( 5037 PWs) bands (ev): -13.6119 -13.6115 -13.1699 -13.1692 -11.3535 -11.3518 -10.4919 -10.4824 -9.9090 -9.9004 -9.5783 -9.5558 -4.6779 -4.6740 -3.9166 -3.9126 -3.5291 -3.5193 -1.1579 -1.1100 -0.8472 -0.8227 -0.4669 -0.4591 0.3121 0.3292 0.5163 0.5276 0.8418 0.8635 1.2086 1.2310 2.1601 2.1631 2.3460 2.3537 2.8962 2.8998 3.1835 3.1862 3.3999 3.4059 3.5666 3.5707 3.8055 3.8075 4.0205 4.0225 8.1744 8.1834 9.3201 9.3398 10.0261 10.0492 10.6608 10.6719 10.9569 10.9885 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 0.2237 0.4290 ( 5004 PWs) bands (ev): -13.4471 -13.4465 -13.2774 -13.2767 -11.0626 -11.0624 -10.5563 -10.5530 -10.1913 -10.1876 -9.8489 -9.8389 -4.6895 -4.6846 -4.2983 -4.2930 -2.4849 -2.4687 -1.1631 -1.1391 -0.5092 -0.4850 -0.2220 -0.2016 -0.0505 -0.0338 0.5210 0.5523 0.7204 0.7393 1.1689 1.1774 2.0631 2.0693 2.1447 2.1549 2.9257 2.9310 3.0318 3.0403 3.4874 3.4911 3.5817 3.5850 3.9467 3.9517 4.0461 4.0530 8.8822 8.8964 9.1435 9.1505 9.3049 9.3112 9.8517 9.8807 11.2351 11.2434 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 0.4474-0.0000 ( 5042 PWs) bands (ev): -13.4966 -13.4963 -13.1858 -13.1853 -11.4605 -11.4578 -11.0717 -11.0662 -9.4756 -9.4539 -9.3739 -9.3454 -4.6166 -4.6151 -4.2123 -4.2074 -2.1815 -2.1694 -1.8965 -1.8447 -1.2305 -1.2017 -0.5080 -0.4848 0.3494 0.3875 0.6107 0.6385 0.6567 0.6637 1.1220 1.1270 2.1527 2.1626 2.4365 2.4410 2.4611 2.4670 2.9627 2.9685 3.2201 3.2258 3.6748 3.6774 3.7221 3.7231 4.1151 4.1158 8.8621 8.8691 9.7608 9.7865 10.5046 10.5275 10.6445 10.6582 11.0837 11.1188 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 0.4474 0.2145 ( 5033 PWs) bands (ev): -13.4499 -13.4495 -13.1977 -13.1972 -11.3421 -11.3397 -10.9683 -10.9635 -9.7774 -9.7612 -9.6056 -9.5835 -4.4441 -4.4420 -3.8871 -3.8783 -2.4958 -2.4853 -1.4982 -1.4717 -1.0404 -1.0185 -0.7471 -0.7295 0.1915 0.2164 0.5272 0.5429 0.8734 0.8920 1.2882 1.2989 1.9361 1.9391 2.2085 2.2203 2.7375 2.7425 3.0202 3.0242 3.1316 3.1355 3.6498 3.6530 3.8240 3.8269 4.0820 4.0836 8.8602 8.8742 9.5027 9.5158 9.7266 9.7522 10.8925 10.8955 11.2708 11.2859 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 0.4474 0.4290 ( 5015 PWs) bands (ev): -13.3437 -13.3432 -13.2470 -13.2466 -10.9929 -10.9925 -10.6881 -10.6859 -10.3531 -10.3472 -10.1095 -10.1004 -4.0420 -4.0351 -3.5178 -3.5139 -2.7112 -2.6982 -1.8804 -1.8590 -0.4803 -0.4587 -0.1717 -0.1663 0.2483 0.2698 0.5348 0.5638 0.7620 0.7934 1.0167 1.0371 1.7468 1.7515 1.9548 1.9707 2.8383 2.8431 2.9138 2.9179 3.2542 3.2578 3.4928 3.4966 3.9604 3.9625 4.0223 4.0266 9.2192 9.2492 9.4709 9.4776 9.5912 9.6280 10.3770 10.4003 11.0708 11.0846 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 0.1002-0.0000 ( 5032 PWs) bands (ev): -13.6803 -13.6800 -13.1357 -13.1350 -11.4436 -11.4415 -10.5930 -10.5812 -9.5822 -9.5717 -9.4791 -9.4525 -4.6077 -4.6057 -4.3680 -4.3603 -3.2065 -3.1867 -1.5752 -1.4964 -0.9659 -0.9412 -0.7613 -0.7166 0.3921 0.4271 0.5652 0.5833 1.1102 1.1350 1.1563 1.1767 2.2665 2.2683 2.5070 2.5187 2.9032 2.9092 3.1789 3.1916 3.3046 3.3149 3.5482 3.5494 3.8000 3.8015 4.0542 4.0589 7.7662 7.7676 9.4501 9.4770 10.1963 10.2019 10.6643 10.6801 11.4527 11.4632 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 0.1002 0.2145 ( 5037 PWs) bands (ev): -13.6119 -13.6115 -13.1699 -13.1692 -11.3535 -11.3518 -10.4919 -10.4824 -9.9090 -9.9004 -9.5783 -9.5558 -4.6779 -4.6740 -3.9166 -3.9126 -3.5291 -3.5193 -1.1579 -1.1100 -0.8472 -0.8227 -0.4669 -0.4591 0.3121 0.3292 0.5163 0.5276 0.8418 0.8635 1.2086 1.2310 2.1601 2.1631 2.3460 2.3537 2.8962 2.8998 3.1835 3.1862 3.3999 3.4059 3.5666 3.5707 3.8055 3.8075 4.0205 4.0225 8.1744 8.1834 9.3201 9.3398 10.0261 10.0492 10.6608 10.6719 10.9569 10.9885 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 0.1002 0.4290 ( 5004 PWs) bands (ev): -13.4471 -13.4465 -13.2774 -13.2767 -11.0626 -11.0624 -10.5563 -10.5530 -10.1913 -10.1876 -9.8489 -9.8389 -4.6895 -4.6846 -4.2983 -4.2930 -2.4849 -2.4687 -1.1631 -1.1391 -0.5092 -0.4850 -0.2220 -0.2016 -0.0505 -0.0338 0.5210 0.5523 0.7204 0.7393 1.1689 1.1774 2.0631 2.0693 2.1447 2.1549 2.9257 2.9310 3.0318 3.0403 3.4874 3.4911 3.5817 3.5850 3.9467 3.9517 4.0461 4.0530 8.8822 8.8964 9.1435 9.1505 9.3049 9.3112 9.8517 9.8807 11.2351 11.2434 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 0.3240-0.0000 ( 5044 PWs) bands (ev): -13.5722 -13.5716 -13.1390 -13.1389 -11.2950 -11.2890 -11.1795 -11.1749 -9.4813 -9.4588 -9.3579 -9.3282 -4.7461 -4.7439 -4.1384 -4.1308 -2.3811 -2.3552 -1.7962 -1.7264 -1.4223 -1.3725 -0.2032 -0.1770 0.1830 0.2140 0.5204 0.5570 0.8760 0.8897 1.1404 1.1881 2.1050 2.1127 2.3649 2.3744 2.5006 2.5096 3.0801 3.0910 3.3031 3.3095 3.5774 3.5777 3.8447 3.8455 4.0534 4.0573 8.4777 8.4834 9.9748 9.9859 10.3731 10.3777 10.5219 10.5331 11.1531 11.1682 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 0.3240 0.2145 ( 5032 PWs) bands (ev): -13.5164 -13.5157 -13.1656 -13.1653 -11.1524 -11.1480 -11.0914 -11.0878 -9.7647 -9.7483 -9.6073 -9.5850 -4.6189 -4.6174 -3.6998 -3.6962 -2.7641 -2.7530 -1.3292 -1.2649 -1.1785 -1.1328 -0.5652 -0.5601 -0.0916 -0.0816 0.7183 0.7258 0.8588 0.8671 1.3948 1.4043 1.8860 1.8875 2.2059 2.2063 2.7752 2.7803 3.0219 3.0302 3.4434 3.4468 3.5698 3.5701 3.7762 3.7763 4.0385 4.0399 8.5749 8.5804 9.4789 9.4861 9.7116 9.7142 11.0026 11.0276 11.2996 11.3195 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 0.3240 0.4290 ( 5007 PWs) bands (ev): -13.3838 -13.3830 -13.2496 -13.2490 -10.8093 -10.8092 -10.7474 -10.7470 -10.3277 -10.3211 -10.1714 -10.1617 -4.2029 -4.1972 -3.5193 -3.5165 -2.7510 -2.7304 -1.6949 -1.6713 -0.4353 -0.4043 -0.3679 -0.3189 0.0616 0.0647 0.5304 0.5654 0.7081 0.7250 1.2897 1.3177 1.7086 1.7116 1.9355 1.9443 2.9373 2.9428 3.0292 3.0341 3.5470 3.5490 3.6287 3.6300 3.6847 3.6925 3.9291 3.9351 9.0343 9.0484 9.2791 9.2872 9.4877 9.5109 10.4842 10.5193 11.0521 11.0596 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 0.5477-0.0000 ( 5039 PWs) bands (ev): -13.4127 -13.4121 -13.1741 -13.1740 -11.7801 -11.7772 -10.8774 -10.8691 -9.4732 -9.4515 -9.4058 -9.3776 -4.7526 -4.7506 -3.8784 -3.8741 -1.8976 -1.8495 -1.7198 -1.6997 -1.4327 -1.4071 -0.8458 -0.8288 -0.0017 0.0504 0.4027 0.4138 1.0304 1.0439 1.5450 1.5690 1.9026 1.9130 2.2374 2.2518 2.4145 2.4203 3.0424 3.0479 3.2075 3.2137 3.6641 3.6689 3.8229 3.8262 4.0243 4.0255 9.2711 9.2814 9.6711 9.6759 10.5038 10.5212 10.7442 10.7571 10.9409 10.9563 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 0.5477 0.2145 ( 5020 PWs) bands (ev): -13.3767 -13.3760 -13.1832 -13.1831 -11.6316 -11.6296 -10.7885 -10.7817 -9.8178 -9.8013 -9.6142 -9.5922 -4.3780 -4.3723 -3.7607 -3.7532 -2.0525 -2.0421 -1.5943 -1.5729 -1.3139 -1.2855 -1.0867 -1.0628 0.3695 0.3919 0.4796 0.4878 0.8636 0.8719 1.5920 1.5988 1.7771 1.7835 2.0536 2.0681 2.6619 2.6658 3.0048 3.0078 3.2633 3.2685 3.6387 3.6427 3.8229 3.8240 3.9724 3.9758 9.0639 9.0726 9.4185 9.4339 9.8124 9.8298 10.8182 10.8386 11.3641 11.3753 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 0.5477 0.4290 ( 5023 PWs) bands (ev): -13.2953 -13.2947 -13.2212 -13.2208 -11.1984 -11.1973 -10.5978 -10.5925 -10.4397 -10.4348 -10.0656 -10.0567 -3.6614 -3.6565 -3.3367 -3.3266 -2.7497 -2.7466 -2.3595 -2.3484 -0.4347 -0.4136 -0.2193 -0.1833 0.3601 0.3831 0.5612 0.5732 0.7622 0.7765 1.2084 1.2463 1.5704 1.5774 1.8189 1.8306 2.8918 2.8975 2.9834 2.9863 3.3373 3.3443 3.5129 3.5187 3.7809 3.7831 3.8484 3.8525 9.1231 9.1399 9.5783 9.5977 9.7776 9.8081 10.5510 10.5749 10.9907 11.0140 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 ( 5033 PWs) bands (ev): -13.4679 -13.4678 -13.1645 -13.1634 -11.8774 -11.8758 -10.4573 -10.4437 -9.6088 -9.6009 -9.4890 -9.4639 -4.7811 -4.7800 -3.8569 -3.8482 -2.6321 -2.6104 -1.7132 -1.6386 -0.9569 -0.9154 -0.8299 -0.7926 -0.1276 -0.0891 0.2204 0.2346 1.4019 1.4282 1.5220 1.5495 1.9966 2.0146 2.3277 2.3293 2.5920 2.6094 3.1053 3.1163 3.2836 3.2892 3.5912 3.5923 3.7771 3.7812 4.0944 4.0999 8.5605 8.5641 9.4939 9.5339 10.4859 10.5053 10.7521 10.7647 10.9255 10.9420 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 0.2145 ( 5022 PWs) bands (ev): -13.4211 -13.4208 -13.1772 -13.1761 -11.7516 -11.7505 -10.3899 -10.3786 -9.9678 -9.9583 -9.5907 -9.5682 -4.3805 -4.3741 -3.9211 -3.9093 -3.0402 -3.0268 -1.2877 -1.2509 -0.9232 -0.9130 -0.5396 -0.5183 0.0932 0.1215 0.3505 0.3643 1.0211 1.0417 1.5576 1.5811 1.8469 1.8549 2.1806 2.1914 2.6716 2.6813 3.0998 3.1016 3.2719 3.2779 3.5364 3.5375 3.8405 3.8428 4.0403 4.0412 8.8551 8.8682 9.4715 9.5020 9.9270 9.9486 10.6328 10.6546 11.1103 11.1364 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 0.4290 ( 5017 PWs) bands (ev): -13.3175 -13.3168 -13.2254 -13.2244 -11.3645 -11.3637 -10.7382 -10.7345 -10.1223 -10.1178 -9.8361 -9.8263 -4.2404 -4.2316 -3.8914 -3.8804 -2.7325 -2.7175 -1.6555 -1.6386 -0.3762 -0.3580 -0.0094 0.0131 0.3371 0.3577 0.5048 0.5141 0.8120 0.8284 0.9727 1.0043 1.8376 1.8478 2.0279 2.0419 2.8180 2.8255 2.9511 2.9545 3.2749 3.2811 3.3895 3.3925 3.9313 3.9354 4.0077 4.0113 9.0404 9.0452 9.4726 9.4883 9.6750 9.6962 10.0706 10.0923 11.0709 11.0989 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 = 0.2000-0.1235-0.0000 ( 5033 PWs) bands (ev): -13.6367 -13.6366 -13.1358 -13.1345 -11.6999 -11.6990 -9.9634 -9.9604 -9.8864 -9.8804 -9.6128 -9.6005 -4.7304 -4.7303 -3.8201 -3.8110 -3.6312 -3.6187 -1.3327 -1.3116 -0.9994 -0.9829 -0.5884 -0.5835 -0.1043 -0.1008 0.1122 0.1468 1.5034 1.5243 1.5995 1.6045 2.2610 2.2803 2.2899 2.2928 3.0999 3.1120 3.1870 3.1924 3.2226 3.2226 3.6328 3.6334 3.7854 3.7864 4.0067 4.0086 7.7920 7.7936 9.2068 9.2435 10.3308 10.3317 10.6521 10.6688 11.3387 11.3465 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 = 0.2000-0.1235 0.2145 ( 5023 PWs) bands (ev): -13.5705 -13.5702 -13.1652 -13.1639 -11.5979 -11.5974 -10.0496 -10.0446 -9.9261 -9.9247 -9.7995 -9.7903 -4.3825 -4.3824 -4.1437 -4.1369 -3.7091 -3.6979 -1.1402 -1.1299 -0.5126 -0.4932 -0.4738 -0.4633 0.1491 0.1829 0.2369 0.2505 1.0877 1.1022 1.2915 1.2999 2.2132 2.2195 2.2687 2.2702 2.9592 2.9676 3.1421 3.1473 3.3115 3.3145 3.5101 3.5106 3.9295 3.9299 3.9590 3.9613 8.3143 8.3165 9.2340 9.2632 10.3759 10.3796 10.5581 10.5626 10.7850 10.8025 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 = 0.2000-0.1235 0.4290 ( 5002 PWs) bands (ev): -13.4143 -13.4136 -13.2595 -13.2584 -11.2724 -11.2718 -10.7068 -10.7059 -9.8541 -9.8524 -9.8125 -9.8101 -4.5986 -4.5948 -4.5673 -4.5627 -2.5059 -2.4989 -1.2326 -1.2257 -0.2940 -0.2726 -0.2466 -0.2419 0.1953 0.2098 0.5825 0.6107 0.7733 0.8070 0.9462 0.9497 2.1604 2.1670 2.1975 2.2061 2.9352 2.9454 3.0359 3.0444 3.2878 3.2890 3.3698 3.3712 4.0719 4.0741 4.0859 4.0877 9.0063 9.0074 9.0795 9.0809 9.4615 9.4656 9.6046 9.6268 11.3123 11.3270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2005-0.0000 ( 5042 PWs) bands (ev): -13.4966 -13.4963 -13.1858 -13.1853 -11.4605 -11.4578 -11.0717 -11.0662 -9.4756 -9.4539 -9.3739 -9.3454 -4.6166 -4.6151 -4.2123 -4.2074 -2.1815 -2.1694 -1.8965 -1.8447 -1.2305 -1.2017 -0.5080 -0.4848 0.3494 0.3875 0.6107 0.6385 0.6567 0.6637 1.1220 1.1270 2.1527 2.1626 2.4365 2.4410 2.4611 2.4670 2.9627 2.9685 3.2201 3.2258 3.6748 3.6774 3.7221 3.7231 4.1151 4.1158 8.8621 8.8691 9.7608 9.7865 10.5046 10.5275 10.6445 10.6582 11.0837 11.1188 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 0.2005 0.2145 ( 5033 PWs) bands (ev): -13.4499 -13.4495 -13.1977 -13.1972 -11.3421 -11.3397 -10.9683 -10.9635 -9.7774 -9.7612 -9.6056 -9.5835 -4.4441 -4.4420 -3.8871 -3.8783 -2.4958 -2.4853 -1.4982 -1.4717 -1.0404 -1.0185 -0.7471 -0.7295 0.1915 0.2164 0.5272 0.5429 0.8734 0.8920 1.2882 1.2989 1.9361 1.9391 2.2085 2.2203 2.7375 2.7425 3.0202 3.0242 3.1316 3.1355 3.6498 3.6530 3.8240 3.8269 4.0820 4.0836 8.8602 8.8742 9.5027 9.5158 9.7266 9.7522 10.8925 10.8955 11.2708 11.2859 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 0.2005 0.4290 ( 5015 PWs) bands (ev): -13.3437 -13.3432 -13.2470 -13.2466 -10.9929 -10.9925 -10.6881 -10.6859 -10.3531 -10.3472 -10.1095 -10.1004 -4.0420 -4.0351 -3.5178 -3.5139 -2.7112 -2.6982 -1.8804 -1.8590 -0.4803 -0.4587 -0.1717 -0.1663 0.2483 0.2698 0.5348 0.5638 0.7620 0.7934 1.0167 1.0371 1.7468 1.7515 1.9548 1.9707 2.8383 2.8431 2.9138 2.9179 3.2542 3.2578 3.4928 3.4966 3.9604 3.9625 4.0223 4.0266 9.2192 9.2492 9.4709 9.4776 9.5912 9.6280 10.3770 10.4003 11.0708 11.0846 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 0.4242-0.0000 ( 5039 PWs) bands (ev): -13.4127 -13.4121 -13.1741 -13.1740 -11.7801 -11.7772 -10.8774 -10.8691 -9.4732 -9.4515 -9.4058 -9.3776 -4.7526 -4.7506 -3.8784 -3.8741 -1.8976 -1.8495 -1.7198 -1.6997 -1.4327 -1.4071 -0.8457 -0.8288 -0.0017 0.0504 0.4027 0.4138 1.0304 1.0439 1.5450 1.5690 1.9026 1.9130 2.2374 2.2518 2.4145 2.4203 3.0424 3.0479 3.2075 3.2137 3.6641 3.6689 3.8229 3.8262 4.0243 4.0255 9.2711 9.2814 9.6711 9.6759 10.5038 10.5212 10.7443 10.7571 10.9409 10.9563 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 0.4242 0.2145 ( 5020 PWs) bands (ev): -13.3767 -13.3760 -13.1832 -13.1831 -11.6316 -11.6296 -10.7885 -10.7817 -9.8178 -9.8013 -9.6142 -9.5922 -4.3780 -4.3723 -3.7607 -3.7532 -2.0525 -2.0421 -1.5943 -1.5729 -1.3139 -1.2855 -1.0867 -1.0628 0.3695 0.3919 0.4796 0.4878 0.8636 0.8719 1.5920 1.5988 1.7771 1.7835 2.0536 2.0681 2.6619 2.6658 3.0048 3.0078 3.2633 3.2685 3.6387 3.6427 3.8229 3.8240 3.9724 3.9758 9.0639 9.0726 9.4185 9.4339 9.8124 9.8298 10.8182 10.8386 11.3641 11.3753 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 0.4242 0.4290 ( 5023 PWs) bands (ev): -13.2953 -13.2947 -13.2212 -13.2208 -11.1984 -11.1973 -10.5978 -10.5925 -10.4397 -10.4348 -10.0656 -10.0567 -3.6614 -3.6565 -3.3367 -3.3266 -2.7497 -2.7466 -2.3595 -2.3484 -0.4347 -0.4136 -0.2193 -0.1833 0.3601 0.3831 0.5612 0.5732 0.7622 0.7765 1.2084 1.2463 1.5704 1.5774 1.8189 1.8306 2.8918 2.8975 2.9834 2.9863 3.3373 3.3443 3.5129 3.5187 3.7809 3.7831 3.8484 3.8525 9.1231 9.1399 9.5783 9.5977 9.7776 9.8081 10.5510 10.5749 10.9907 11.0137 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 0.6479-0.0000 ( 4998 PWs) bands (ev): -13.2965 -13.2958 -13.1557 -13.1555 -12.1907 -12.1896 -10.3788 -10.3646 -9.6238 -9.6116 -9.5122 -9.4837 -4.8660 -4.8643 -3.4691 -3.4669 -2.1284 -2.1076 -1.7240 -1.6535 -1.1205 -1.0925 -1.0066 -0.9959 -0.6392 -0.5780 0.3577 0.3597 1.4110 1.4161 1.6405 1.6523 2.1385 2.1757 2.2458 2.2571 2.2730 2.2783 3.0565 3.0722 3.1397 3.1427 3.5719 3.5772 3.8869 3.8880 4.1710 4.1750 9.0556 9.0604 9.7558 9.7703 10.1081 10.1118 10.7069 10.7140 11.1990 11.2482 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 0.6479 0.2145 ( 5006 PWs) bands (ev): -13.2754 -13.2747 -13.1615 -13.1613 -12.0270 -12.0264 -10.3087 -10.2970 -10.0306 -10.0220 -9.6042 -9.5814 -4.2973 -4.2936 -3.7244 -3.7183 -2.6917 -2.6883 -1.2703 -1.2637 -1.0800 -1.0206 -0.8949 -0.8630 -0.0891 -0.0569 0.4754 0.4755 1.3024 1.3220 1.4851 1.4870 1.9444 1.9463 1.9704 1.9798 2.5130 2.5160 2.9674 2.9722 3.2523 3.2554 3.6161 3.6191 3.8088 3.8091 4.0624 4.0641 9.2915 9.3044 9.4636 9.4833 10.1197 10.1300 10.2403 10.2483 11.1663 11.1783 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 0.6479 0.4290 ( 5022 PWs) bands (ev): -13.2277 -13.2272 -13.1842 -13.1840 -11.5522 -11.5512 -10.8277 -10.8239 -10.1081 -10.1045 -9.8380 -9.8286 -3.8173 -3.8171 -3.4421 -3.4349 -3.1147 -3.1043 -1.9947 -1.9883 -0.2845 -0.2584 -0.0417 -0.0084 0.3487 0.3488 0.5693 0.5805 0.8323 0.8453 1.3665 1.4040 1.5539 1.5560 1.7740 1.7763 2.7877 2.7905 2.9271 2.9273 3.3251 3.3271 3.5024 3.5044 3.7379 3.7417 3.8535 3.8557 9.0243 9.0256 9.5152 9.5350 10.0195 10.0430 10.4639 10.4850 10.7410 10.7438 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 = 0.4000-0.2469-0.0000 ( 5016 PWs) bands (ev): -13.3389 -13.3389 -13.1495 -13.1487 -12.2008 -12.2004 -9.9534 -9.9520 -9.8094 -9.8001 -9.6600 -9.6469 -4.8901 -4.8892 -3.1412 -3.1322 -3.0475 -3.0368 -1.3392 -1.3093 -1.1671 -1.1539 -0.6320 -0.6219 -0.5786 -0.5477 -0.0489 -0.0467 1.4134 1.4188 1.8773 1.8837 2.0977 2.1027 2.2547 2.2592 2.5136 2.5213 3.0082 3.0097 3.2231 3.2236 3.4284 3.4286 4.1080 4.1094 4.1371 4.1383 8.6293 8.6303 9.5479 9.5870 10.2476 10.2751 10.8240 10.8278 11.0969 11.1003 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 = 0.4000-0.2469 0.2145 ( 5022 PWs) bands (ev): -13.3081 -13.3079 -13.1573 -13.1565 -12.0514 -12.0513 -10.1024 -10.1004 -9.9250 -9.9242 -9.7782 -9.7735 -4.3070 -4.3062 -3.5219 -3.5146 -3.4984 -3.4939 -1.1230 -1.1112 -0.6175 -0.5748 -0.4332 -0.4154 -0.3903 -0.3584 0.1195 0.1243 1.3661 1.3801 1.6206 1.6357 1.8108 1.8169 2.0968 2.1003 2.5554 2.5604 2.9549 2.9565 3.2485 3.2500 3.4898 3.4907 3.9878 3.9884 4.0936 4.0937 9.1120 9.1135 9.5673 9.5955 10.1978 10.2019 10.2328 10.2409 10.9206 10.9461 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 = 0.4000-0.2469 0.4290 ( 5023 PWs) bands (ev): -13.2427 -13.2421 -13.1865 -13.1858 -11.6032 -11.6027 -10.8948 -10.8940 -9.8618 -9.8609 -9.8063 -9.8050 -4.0725 -4.0706 -4.0068 -4.0035 -2.8600 -2.8553 -1.6600 -1.6588 -0.1701 -0.1640 0.1016 0.1201 0.3206 0.3237 0.4950 0.5190 0.7711 0.7862 1.2150 1.2234 1.7656 1.7670 1.9002 1.9009 2.7464 2.7493 2.8887 2.8892 3.2330 3.2338 3.3700 3.3741 3.9269 3.9273 4.0055 4.0057 9.1226 9.1231 9.1945 9.1966 10.0474 10.0609 10.1796 10.2194 11.0070 11.0560 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 = 0.4000-0.0232-0.0000 ( 5033 PWs) bands (ev): -13.4679 -13.4678 -13.1645 -13.1634 -11.8774 -11.8758 -10.4573 -10.4437 -9.6088 -9.6009 -9.4890 -9.4639 -4.7811 -4.7800 -3.8569 -3.8482 -2.6321 -2.6104 -1.7132 -1.6386 -0.9569 -0.9154 -0.8299 -0.7926 -0.1276 -0.0891 0.2204 0.2346 1.4019 1.4282 1.5220 1.5495 1.9966 2.0146 2.3277 2.3293 2.5920 2.6094 3.1053 3.1163 3.2836 3.2892 3.5912 3.5923 3.7771 3.7812 4.0944 4.0999 8.5605 8.5641 9.4939 9.5339 10.4859 10.5053 10.7521 10.7647 10.9254 10.9420 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 = 0.4000-0.0232 0.2145 ( 5022 PWs) bands (ev): -13.4211 -13.4208 -13.1772 -13.1761 -11.7516 -11.7505 -10.3899 -10.3786 -9.9678 -9.9583 -9.5907 -9.5682 -4.3805 -4.3741 -3.9211 -3.9093 -3.0402 -3.0268 -1.2877 -1.2509 -0.9232 -0.9130 -0.5396 -0.5183 0.0932 0.1215 0.3505 0.3643 1.0211 1.0417 1.5576 1.5811 1.8469 1.8549 2.1806 2.1914 2.6716 2.6813 3.0998 3.1016 3.2719 3.2779 3.5364 3.5375 3.8405 3.8428 4.0403 4.0412 8.8551 8.8682 9.4715 9.5020 9.9270 9.9486 10.6328 10.6546 11.1103 11.1364 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 = 0.4000-0.0232 0.4290 ( 5017 PWs) bands (ev): -13.3175 -13.3168 -13.2254 -13.2244 -11.3645 -11.3637 -10.7382 -10.7345 -10.1223 -10.1178 -9.8361 -9.8263 -4.2404 -4.2316 -3.8914 -3.8804 -2.7325 -2.7175 -1.6555 -1.6386 -0.3762 -0.3580 -0.0094 0.0131 0.3371 0.3577 0.5048 0.5141 0.8120 0.8284 0.9727 1.0043 1.8376 1.8478 2.0279 2.0419 2.8180 2.8255 2.9511 2.9545 3.2749 3.2811 3.3895 3.3925 3.9313 3.9354 4.0077 4.0113 9.0404 9.0452 9.4726 9.4883 9.6750 9.6962 10.0706 10.0923 11.0709 11.0989 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 5.7034 ev ! total energy = -193.75438930 Ry Harris-Foulkes estimate = -193.75438931 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.55113223 Ry hartree contribution = 54.59643401 Ry xc contribution = -64.82251508 Ry ewald contribution = -125.97717600 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Ge2N2O.save init_run : 8.56s CPU 20.61s WALL ( 1 calls) electrons : 155.74s CPU 160.60s WALL ( 1 calls) Called by init_run: wfcinit : 3.89s CPU 6.06s WALL ( 1 calls) potinit : 0.32s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 135.90s CPU 138.38s WALL ( 14 calls) sum_band : 17.73s CPU 18.30s WALL ( 14 calls) v_of_rho : 0.28s CPU 0.98s WALL ( 15 calls) v_h : 0.04s CPU 0.04s WALL ( 15 calls) v_xc : 0.23s CPU 0.70s WALL ( 15 calls) newd : 1.40s CPU 1.53s WALL ( 15 calls) mix_rho : 0.51s CPU 1.27s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.48s WALL ( 1131 calls) cegterg : 132.34s CPU 134.54s WALL ( 546 calls) Called by sum_band: sum_band:bec : 0.96s CPU 1.17s WALL ( 546 calls) addusdens : 0.55s CPU 0.55s WALL ( 14 calls) Called by *egterg: h_psi : 69.68s CPU 71.97s WALL ( 2148 calls) s_psi : 5.69s CPU 5.75s WALL ( 2148 calls) g_psi : 0.18s CPU 0.18s WALL ( 1563 calls) cdiaghg : 34.60s CPU 34.33s WALL ( 2109 calls) cegterg:over : 11.02s CPU 10.61s WALL ( 1563 calls) cegterg:upda : 2.09s CPU 2.66s WALL ( 1563 calls) cegterg:last : 1.10s CPU 1.29s WALL ( 546 calls) Called by h_psi: h_psi:vloc : 54.93s CPU 55.93s WALL ( 2148 calls) h_psi:vnl : 14.64s CPU 15.78s WALL ( 2148 calls) add_vuspsi : 4.40s CPU 5.09s WALL ( 2148 calls) General routines calbec : 14.07s CPU 14.29s WALL ( 2694 calls) fft : 0.73s CPU 1.72s WALL ( 449 calls) ffts : 0.07s CPU 0.06s WALL ( 116 calls) fftw : 61.45s CPU 62.31s WALL ( 393484 calls) interpolate : 0.24s CPU 0.24s WALL ( 116 calls) Parallel routines fft_scatter : 38.66s CPU 40.00s WALL ( 394049 calls) PWSCF : 2m52.65s CPU 3m41.18s WALL This run was terminated on: 17:12:38 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=