Program PWSCF v.5.1.1 starts on 24Nov2015 at 17:14:45 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 50 29 8 1854 812 126 Max 51 30 9 1861 836 131 Sum 2433 1421 409 89179 39457 6171 bravais-lattice index = 14 lattice parameter (alat) = 10.2784 a.u. unit-cell volume = 904.8628 (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)= 10.278441 celldm(2)= 1.000000 celldm(3)= 0.932872 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.449536 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.449536 0.893262 0.000000 ) a(3) = ( 0.000000 0.000000 0.932872 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.503252 -0.000000 ) b(2) = ( 0.000000 1.119492 -0.000000 ) b(3) = ( 0.000000 0.000000 1.071958 ) 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 ) ( 0.4664360 ) 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 0.2143917), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4287834), wk = 0.0160000 k( 4) = ( 0.0000000 0.2238984 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2238984 0.2143917), wk = 0.0320000 k( 6) = ( 0.0000000 0.2238984 0.4287834), wk = 0.0320000 k( 7) = ( 0.0000000 0.4477968 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4477968 0.2143917), wk = 0.0320000 k( 9) = ( 0.0000000 0.4477968 0.4287834), wk = 0.0320000 k( 10) = ( 0.2000000 0.1006504 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1006504 0.2143917), wk = 0.0320000 k( 12) = ( 0.2000000 0.1006504 0.4287834), wk = 0.0320000 k( 13) = ( 0.2000000 0.3245488 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3245488 0.2143917), wk = 0.0320000 k( 15) = ( 0.2000000 0.3245488 0.4287834), wk = 0.0320000 k( 16) = ( 0.2000000 0.5484472 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5484472 0.2143917), wk = 0.0320000 k( 18) = ( 0.2000000 0.5484472 0.4287834), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471464 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471464 0.2143917), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471464 0.4287834), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1232480 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1232480 0.2143917), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1232480 0.4287834), wk = 0.0320000 k( 25) = ( 0.4000000 0.2013008 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2013008 0.2143917), wk = 0.0320000 k( 27) = ( 0.4000000 0.2013008 0.4287834), wk = 0.0320000 k( 28) = ( 0.4000000 0.4251992 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4251992 0.2143917), wk = 0.0320000 k( 30) = ( 0.4000000 0.4251992 0.4287834), wk = 0.0320000 k( 31) = ( 0.4000000 0.6490976 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6490976 0.2143917), wk = 0.0320000 k( 33) = ( 0.4000000 0.6490976 0.4287834), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2464961 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2464961 0.2143917), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2464961 0.4287834), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0225976 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0225976 0.2143917), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0225976 0.4287834), 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: 89179 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39457 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 220, 58) NL pseudopotentials 0.23 Mb ( 110, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1856) G-vector shells 0.01 Mb ( 953) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 220, 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 43.3 secs per-process dynamical memory: 33.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 59.3 secs total energy = -193.28601446 Ry Harris-Foulkes estimate = -194.48866028 Ry estimated scf accuracy < 2.91809581 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 71.3 secs total energy = -193.69582502 Ry Harris-Foulkes estimate = -193.73091303 Ry estimated scf accuracy < 0.13914838 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 5.0 total cpu time spent up to now is 87.0 secs total energy = -193.71883380 Ry Harris-Foulkes estimate = -193.72177518 Ry estimated scf accuracy < 0.03230999 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 1.4 total cpu time spent up to now is 95.3 secs total energy = -193.71895507 Ry Harris-Foulkes estimate = -193.71958182 Ry estimated scf accuracy < 0.00893217 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 2.2 total cpu time spent up to now is 104.2 secs total energy = -193.71930518 Ry Harris-Foulkes estimate = -193.71933454 Ry estimated scf accuracy < 0.00015527 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 5.1 total cpu time spent up to now is 125.2 secs total energy = -193.71946313 Ry Harris-Foulkes estimate = -193.71947404 Ry estimated scf accuracy < 0.00003683 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-08, avg # of iterations = 1.7 total cpu time spent up to now is 133.7 secs total energy = -193.71946545 Ry Harris-Foulkes estimate = -193.71946612 Ry estimated scf accuracy < 0.00000631 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 146.9 secs total energy = -193.71946753 Ry Harris-Foulkes estimate = -193.71946834 Ry estimated scf accuracy < 0.00000267 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-09, avg # of iterations = 2.2 total cpu time spent up to now is 157.9 secs total energy = -193.71946805 Ry Harris-Foulkes estimate = -193.71946854 Ry estimated scf accuracy < 0.00000103 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 170.0 secs total energy = -193.71946839 Ry Harris-Foulkes estimate = -193.71946840 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 1.0 total cpu time spent up to now is 177.9 secs total energy = -193.71946835 Ry Harris-Foulkes estimate = -193.71946839 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 190.4 secs total energy = -193.71946839 Ry Harris-Foulkes estimate = -193.71946840 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-11, avg # of iterations = 1.3 total cpu time spent up to now is 198.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4921 PWs) bands (ev): -13.3098 -13.3098 -12.5483 -12.5483 -11.1479 -11.1479 -9.8925 -9.8925 -9.6490 -9.6490 -9.4174 -9.4174 -4.3607 -4.3607 -3.6557 -3.6557 -3.5068 -3.5068 -0.9604 -0.9604 -0.7983 -0.7983 -0.6745 -0.6745 0.4516 0.4516 1.3452 1.3452 1.4649 1.4649 1.5752 1.5752 2.3803 2.3803 2.6483 2.6483 3.2136 3.2136 3.5397 3.5397 3.9080 3.9080 3.9984 3.9984 4.0511 4.0511 4.1308 4.1308 7.1757 7.1757 9.3004 9.3004 9.5930 9.5930 10.3310 10.3310 12.1031 12.1031 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 0.2144 ( 4909 PWs) bands (ev): -13.2176 -13.2176 -12.5956 -12.5956 -11.0802 -11.0802 -9.8380 -9.8380 -9.7608 -9.7608 -9.6356 -9.6356 -4.0161 -4.0161 -3.8789 -3.8789 -3.7157 -3.7157 -0.6638 -0.6638 -0.6271 -0.6271 -0.1213 -0.1213 0.8119 0.8119 0.9041 0.9041 1.2161 1.2161 1.2423 1.2423 2.2829 2.2829 2.6544 2.6544 3.4112 3.4112 3.4553 3.4553 3.9071 3.9071 3.9159 3.9159 4.0321 4.0321 4.0818 4.0818 7.7781 7.7781 9.1818 9.1818 10.1383 10.1383 10.4413 10.4413 10.8860 10.8860 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 0.4288 ( 4905 PWs) bands (ev): -12.9889 -12.9889 -12.7474 -12.7474 -10.8451 -10.8451 -10.3810 -10.3810 -9.7198 -9.7198 -9.6394 -9.6394 -4.4320 -4.4320 -4.3722 -4.3722 -2.2419 -2.2419 -0.6727 -0.6727 -0.1137 -0.1137 -0.0042 -0.0042 0.3092 0.3092 0.5390 0.5390 1.3388 1.3388 1.4272 1.4272 2.1905 2.1905 2.3528 2.3528 3.3478 3.3478 3.4585 3.4585 4.0227 4.0227 4.0422 4.0422 4.1069 4.1069 4.1497 4.1497 8.6393 8.6393 9.0323 9.0323 9.5130 9.5130 9.5294 9.5294 11.1169 11.1169 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 0.2239-0.0000 ( 4937 PWs) bands (ev): -13.2116 -13.2113 -12.5594 -12.5586 -11.1741 -11.1718 -10.4156 -10.4036 -9.3951 -9.3864 -9.3117 -9.2878 -4.3139 -4.3100 -3.9942 -3.9892 -2.7052 -2.6866 -1.3349 -1.2580 -0.8696 -0.8469 -0.4659 -0.4140 0.7040 0.7308 1.1957 1.2209 1.2858 1.2984 1.3182 1.3332 2.4211 2.4271 2.6759 2.6961 3.2095 3.2147 3.4346 3.4407 3.5460 3.5609 3.9463 3.9503 4.0360 4.0387 4.1503 4.1565 7.7600 7.7620 9.5252 9.5475 9.7831 9.7897 10.5206 10.5375 11.4911 11.4947 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 0.2239 0.2144 ( 4925 PWs) bands (ev): -13.1276 -13.1272 -12.5962 -12.5955 -11.0976 -11.0957 -10.3156 -10.3058 -9.7239 -9.7158 -9.4133 -9.3917 -4.2261 -4.2225 -3.6885 -3.6851 -3.1437 -3.1365 -0.8279 -0.7896 -0.6882 -0.6688 -0.1454 -0.1314 0.4430 0.4516 1.0201 1.0386 1.2277 1.2473 1.4310 1.4598 2.2831 2.2894 2.5473 2.5578 3.2148 3.2186 3.4408 3.4454 3.6657 3.6692 3.9381 3.9418 4.0125 4.0160 4.1154 4.1185 8.1691 8.1769 9.3277 9.3427 9.9815 10.0003 10.5139 10.5296 10.9009 10.9190 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 0.2239 0.4288 ( 4917 PWs) bands (ev): -12.9243 -12.9236 -12.7189 -12.7181 -10.8406 -10.8401 -10.3625 -10.3595 -10.0202 -10.0169 -9.6808 -9.6714 -4.2778 -4.2747 -3.8824 -3.8781 -2.3502 -2.3348 -0.9970 -0.9749 -0.1495 -0.1162 0.0876 0.0995 0.3922 0.4035 0.7098 0.7355 1.1415 1.1560 1.5268 1.5364 2.1935 2.2026 2.2814 2.2925 3.2186 3.2232 3.3093 3.3154 3.7822 3.7876 3.8819 3.8875 4.1490 4.1548 4.2217 4.2279 8.8955 8.9072 9.1839 9.1988 9.3549 9.3722 9.9230 9.9474 11.1675 11.1929 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 0.4478-0.0000 ( 4946 PWs) bands (ev): -12.9881 -12.9878 -12.6248 -12.6242 -11.2320 -11.2295 -10.8593 -10.8538 -9.3001 -9.2807 -9.2075 -9.1815 -4.2386 -4.2368 -3.9610 -3.9574 -1.7207 -1.7043 -1.6265 -1.5858 -1.0127 -0.9915 -0.2045 -0.1789 0.4537 0.4874 0.8111 0.8263 1.2245 1.2334 1.4256 1.4383 2.3639 2.3780 2.5796 2.5970 2.8984 2.9013 3.2250 3.2318 3.5682 3.5743 3.8261 3.8288 4.0314 4.0340 4.3015 4.3020 8.8098 8.8159 9.6624 9.6787 10.3042 10.3297 10.4423 10.4567 11.1558 11.1655 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 0.4478 0.2144 ( 4930 PWs) bands (ev): -12.9287 -12.9283 -12.6332 -12.6327 -11.1196 -11.1171 -10.7665 -10.7616 -9.6004 -9.5850 -9.4376 -9.4165 -4.0688 -4.0672 -3.6469 -3.6396 -2.1163 -2.1089 -1.2145 -1.1948 -0.8111 -0.7928 -0.5599 -0.5439 0.5270 0.5506 1.0375 1.0642 1.1891 1.1985 1.5849 1.5919 2.1531 2.1608 2.4248 2.4389 3.0203 3.0247 3.2701 3.2754 3.4882 3.4928 3.9134 3.9158 4.0562 4.0586 4.2509 4.2530 8.8194 8.8317 9.3555 9.3692 9.7065 9.7328 10.7127 10.7276 11.1894 11.2049 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 0.4478 0.4288 ( 4926 PWs) bands (ev): -12.7957 -12.7951 -12.6820 -12.6815 -10.7869 -10.7861 -10.5006 -10.4983 -10.1721 -10.1664 -9.9378 -9.9293 -3.6889 -3.6836 -3.1215 -3.1190 -2.5921 -2.5813 -1.7250 -1.7055 -0.1586 -0.1270 0.1578 0.1834 0.7222 0.7378 0.9503 0.9678 1.1956 1.2025 1.3956 1.4111 1.8775 1.8830 2.0966 2.1153 3.1169 3.1228 3.2207 3.2250 3.5403 3.5437 3.7696 3.7725 4.1687 4.1714 4.2126 4.2179 9.2098 9.2372 9.2579 9.2704 9.6303 9.6637 10.2488 10.2650 11.1471 11.1592 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 0.1007-0.0000 ( 4937 PWs) bands (ev): -13.2116 -13.2113 -12.5594 -12.5586 -11.1741 -11.1718 -10.4156 -10.4036 -9.3951 -9.3864 -9.3117 -9.2878 -4.3139 -4.3100 -3.9942 -3.9892 -2.7052 -2.6866 -1.3349 -1.2580 -0.8696 -0.8469 -0.4659 -0.4140 0.7040 0.7308 1.1957 1.2209 1.2858 1.2984 1.3182 1.3332 2.4211 2.4271 2.6759 2.6961 3.2095 3.2147 3.4346 3.4407 3.5460 3.5609 3.9463 3.9503 4.0360 4.0387 4.1503 4.1565 7.7600 7.7620 9.5252 9.5475 9.7831 9.7897 10.5206 10.5375 11.4911 11.4947 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 0.1007 0.2144 ( 4925 PWs) bands (ev): -13.1276 -13.1272 -12.5962 -12.5955 -11.0976 -11.0957 -10.3156 -10.3058 -9.7239 -9.7158 -9.4133 -9.3917 -4.2261 -4.2225 -3.6885 -3.6851 -3.1437 -3.1365 -0.8279 -0.7896 -0.6882 -0.6688 -0.1454 -0.1314 0.4430 0.4516 1.0201 1.0386 1.2277 1.2473 1.4310 1.4598 2.2831 2.2894 2.5473 2.5578 3.2148 3.2186 3.4408 3.4454 3.6657 3.6692 3.9381 3.9418 4.0125 4.0160 4.1154 4.1185 8.1691 8.1769 9.3277 9.3427 9.9815 10.0003 10.5139 10.5296 10.9009 10.9190 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 0.1007 0.4288 ( 4917 PWs) bands (ev): -12.9243 -12.9236 -12.7189 -12.7181 -10.8406 -10.8401 -10.3625 -10.3595 -10.0202 -10.0169 -9.6808 -9.6714 -4.2778 -4.2747 -3.8824 -3.8781 -2.3502 -2.3348 -0.9970 -0.9749 -0.1495 -0.1162 0.0876 0.0995 0.3922 0.4035 0.7098 0.7355 1.1415 1.1560 1.5268 1.5364 2.1935 2.2026 2.2814 2.2925 3.2186 3.2232 3.3093 3.3154 3.7822 3.7876 3.8819 3.8875 4.1490 4.1548 4.2217 4.2279 8.8955 8.9072 9.1839 9.1988 9.3549 9.3722 9.9230 9.9474 11.1675 11.1929 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 0.3245-0.0000 ( 4926 PWs) bands (ev): -13.0750 -13.0744 -12.5672 -12.5670 -11.0917 -11.0852 -10.9442 -10.9393 -9.3121 -9.2905 -9.1871 -9.1584 -4.2567 -4.2543 -4.0132 -4.0063 -1.8232 -1.7941 -1.5419 -1.4739 -1.2562 -1.2095 0.1169 0.1519 0.3116 0.3344 0.6358 0.6620 1.4150 1.4387 1.5805 1.5841 2.3453 2.3467 2.5816 2.5878 2.7180 2.7214 3.3382 3.3489 3.5981 3.6038 3.8942 3.8954 4.1298 4.1303 4.2186 4.2215 8.4327 8.4399 9.8395 9.8447 10.0511 10.0631 10.3920 10.4002 11.2025 11.2047 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 0.3245 0.2144 ( 4920 PWs) bands (ev): -13.0061 -13.0053 -12.5941 -12.5937 -10.9493 -10.9444 -10.8702 -10.8661 -9.5997 -9.5842 -9.4265 -9.4047 -4.1713 -4.1705 -3.5797 -3.5761 -2.2775 -2.2688 -1.0378 -0.9829 -0.9657 -0.9467 -0.4951 -0.4907 0.3180 0.3326 1.0601 1.0684 1.3549 1.3730 1.7329 1.7375 2.0408 2.0428 2.4733 2.4759 2.9682 2.9707 3.2740 3.2840 3.7769 3.7791 3.8806 3.8823 4.0353 4.0358 4.1952 4.1953 8.5129 8.5177 9.3371 9.3425 9.7230 9.7256 10.7570 10.7782 11.2030 11.2070 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 0.3245 0.4288 ( 4919 PWs) bands (ev): -12.8435 -12.8425 -12.6854 -12.6846 -10.6196 -10.6188 -10.5456 -10.5455 -10.1606 -10.1548 -9.9762 -9.9669 -3.8025 -3.7968 -3.1114 -3.1070 -2.6491 -2.6303 -1.6069 -1.5853 -0.1652 -0.1130 0.0283 0.0596 0.5826 0.5925 0.7931 0.8177 1.2315 1.2337 1.6520 1.6800 1.8358 1.8431 2.1051 2.1220 3.1967 3.2008 3.3076 3.3079 3.8349 3.8380 3.8695 3.8700 3.9643 3.9722 4.1423 4.1513 8.9460 8.9584 9.1632 9.1678 9.5181 9.5357 10.4625 10.4846 11.0437 11.0573 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 0.5484-0.0000 ( 4929 PWs) bands (ev): -12.8798 -12.8792 -12.6144 -12.6142 -11.5576 -11.5543 -10.6854 -10.6767 -9.2848 -9.2710 -9.2456 -9.2261 -4.3269 -4.3246 -3.7237 -3.7190 -1.6273 -1.5852 -1.3256 -1.3041 -1.0415 -1.0340 -0.5608 -0.5442 0.1135 0.1589 0.7908 0.8181 1.3957 1.4136 1.8270 1.8414 2.1444 2.1578 2.4426 2.4512 2.7037 2.7044 3.3243 3.3271 3.5450 3.5535 3.9840 3.9885 4.0453 4.0480 4.2512 4.2530 9.1933 9.2053 9.5634 9.5661 10.2041 10.2169 10.6144 10.6208 10.7667 10.7790 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 0.5484 0.2144 ( 4929 PWs) bands (ev): -12.8347 -12.8339 -12.6189 -12.6187 -11.4117 -11.4093 -10.6069 -10.5997 -9.6191 -9.6031 -9.4663 -9.4454 -3.9765 -3.9710 -3.5948 -3.5889 -1.7127 -1.7063 -1.2762 -1.2592 -1.0282 -1.0040 -0.8028 -0.7779 0.5821 0.5959 0.8794 0.8960 1.3720 1.3751 1.8080 1.8129 2.0454 2.0563 2.2445 2.2598 2.9016 2.9096 3.2928 3.2961 3.6341 3.6392 3.9285 3.9315 4.0571 4.0587 4.1900 4.1925 8.9837 8.9922 9.3111 9.3217 9.6348 9.6531 10.6808 10.6920 11.2514 11.2672 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 0.5484 0.4288 ( 4915 PWs) bands (ev): -12.7353 -12.7345 -12.6525 -12.6520 -10.9829 -10.9821 -10.4095 -10.4046 -10.2593 -10.2535 -9.9193 -9.9112 -3.3523 -3.3495 -3.0535 -3.0454 -2.5507 -2.5439 -2.0778 -2.0662 -0.0678 -0.0460 0.1069 0.1279 0.7686 0.7860 0.9234 0.9432 1.2900 1.3001 1.5351 1.5516 1.7029 1.7226 1.9651 1.9775 3.1491 3.1553 3.2918 3.2943 3.6537 3.6589 3.7716 3.7752 4.0451 4.0466 4.0738 4.0765 9.0114 9.0274 9.3691 9.3854 9.7082 9.7283 10.4161 10.4288 10.9776 10.9937 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 = 0.2000-0.3471 0.0000 ( 4913 PWs) bands (ev): -12.9707 -12.9706 -12.5905 -12.5894 -11.6122 -11.6104 -10.3015 -10.2879 -9.4185 -9.4140 -9.3237 -9.3045 -4.4225 -4.4206 -3.5864 -3.5809 -2.2689 -2.2516 -1.4524 -1.3817 -0.7181 -0.6766 -0.4722 -0.4267 0.2288 0.2544 0.7043 0.7233 1.5137 1.5463 1.6894 1.7248 2.2095 2.2205 2.5738 2.5856 2.9469 2.9618 3.4186 3.4249 3.6292 3.6313 3.8879 3.8893 3.9535 3.9567 4.2103 4.2169 8.5463 8.5500 9.5665 9.5961 10.2701 10.2959 10.6387 10.6584 10.9208 10.9377 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 = 0.2000-0.3471 0.2144 ( 4928 PWs) bands (ev): -12.9081 -12.9078 -12.6026 -12.6015 -11.4972 -11.4958 -10.2352 -10.2239 -9.7683 -9.7601 -9.4425 -9.4214 -4.0058 -3.9990 -3.6589 -3.6495 -2.7660 -2.7574 -0.9142 -0.8769 -0.5799 -0.5680 -0.2289 -0.2127 0.3672 0.3983 0.7526 0.7732 1.2898 1.3104 1.7382 1.7605 2.0702 2.0794 2.3382 2.3534 3.0097 3.0209 3.4202 3.4220 3.6402 3.6445 3.8455 3.8482 3.9979 3.9990 4.1748 4.1755 8.8255 8.8361 9.4819 9.5029 9.8333 9.8514 10.4839 10.5020 11.0898 11.1171 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 = 0.2000-0.3471 0.4288 ( 4914 PWs) bands (ev): -12.7713 -12.7705 -12.6562 -12.6551 -11.1329 -11.1321 -10.5239 -10.5204 -9.9820 -9.9778 -9.6965 -9.6876 -3.9361 -3.9310 -3.5594 -3.5511 -2.4971 -2.4831 -1.3067 -1.2903 -0.0027 0.0272 0.3094 0.3231 0.6869 0.6979 0.8739 0.8832 1.1886 1.2074 1.2821 1.2907 1.9517 1.9601 2.1422 2.1534 3.1229 3.1333 3.2705 3.2752 3.5864 3.5930 3.6788 3.6842 4.1174 4.1206 4.2020 4.2046 9.0555 9.0642 9.4281 9.4515 9.6185 9.6315 10.0156 10.0254 11.0518 11.0820 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 = 0.2000-0.1232-0.0000 ( 4929 PWs) bands (ev): -13.1710 -13.1709 -12.5555 -12.5541 -11.4155 -11.4144 -9.8850 -9.8829 -9.6574 -9.6502 -9.4077 -9.3954 -4.4466 -4.4447 -3.4187 -3.4106 -3.2128 -3.2066 -1.0286 -1.0140 -0.7996 -0.7821 -0.4951 -0.4940 0.3131 0.3150 0.7320 0.7645 1.6015 1.6251 1.7998 1.8032 2.3795 2.4059 2.5032 2.5129 3.4600 3.4753 3.5364 3.5370 3.5964 3.6010 3.8470 3.8479 3.9327 3.9329 4.0725 4.0743 7.8087 7.8114 9.3942 9.4273 9.9399 9.9456 10.5362 10.5575 11.4070 11.4164 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 = 0.2000-0.1232 0.2144 ( 4925 PWs) bands (ev): -13.0877 -13.0874 -12.5878 -12.5865 -11.3264 -11.3260 -9.8477 -9.8382 -9.8367 -9.8333 -9.5897 -9.5810 -4.0140 -4.0110 -3.6247 -3.6206 -3.5776 -3.5689 -0.7076 -0.7023 -0.3543 -0.3454 -0.2207 -0.1966 0.5244 0.5365 0.7202 0.7494 1.2111 1.2246 1.4938 1.5040 2.3840 2.3917 2.4193 2.4234 3.3162 3.3251 3.4908 3.4938 3.7177 3.7209 3.7376 3.7390 4.0058 4.0070 4.0961 4.0971 8.3160 8.3168 9.3796 9.4050 10.1216 10.1236 10.5652 10.5663 10.7167 10.7450 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 = 0.2000-0.1232 0.4288 ( 4913 PWs) bands (ev): -12.8901 -12.8893 -12.6981 -12.6968 -11.0334 -11.0327 -10.4954 -10.4944 -9.7352 -9.7339 -9.6437 -9.6417 -4.2456 -4.2433 -4.1495 -4.1468 -2.3066 -2.3031 -0.8968 -0.8934 0.0608 0.0828 0.2572 0.2651 0.3073 0.3138 0.7705 0.7867 1.1300 1.1574 1.3278 1.3307 2.2816 2.2824 2.2969 2.2978 3.2572 3.2678 3.3662 3.3745 3.6090 3.6097 3.6286 3.6290 4.2307 4.2321 4.2762 4.2785 9.0623 9.0717 9.2104 9.2169 9.4689 9.4764 9.6017 9.6080 11.2905 11.3139 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 0.2013-0.0000 ( 4946 PWs) bands (ev): -12.9881 -12.9878 -12.6248 -12.6242 -11.2320 -11.2295 -10.8593 -10.8538 -9.3001 -9.2807 -9.2075 -9.1815 -4.2386 -4.2368 -3.9610 -3.9574 -1.7207 -1.7043 -1.6265 -1.5858 -1.0127 -0.9915 -0.2045 -0.1789 0.4537 0.4874 0.8111 0.8263 1.2245 1.2334 1.4256 1.4383 2.3639 2.3780 2.5796 2.5970 2.8984 2.9013 3.2250 3.2318 3.5682 3.5743 3.8261 3.8288 4.0314 4.0340 4.3015 4.3020 8.8098 8.8159 9.6624 9.6787 10.3042 10.3297 10.4423 10.4567 11.1558 11.1655 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 0.2013 0.2144 ( 4930 PWs) bands (ev): -12.9287 -12.9283 -12.6332 -12.6327 -11.1196 -11.1171 -10.7665 -10.7616 -9.6004 -9.5850 -9.4376 -9.4165 -4.0688 -4.0672 -3.6469 -3.6396 -2.1163 -2.1089 -1.2145 -1.1948 -0.8111 -0.7928 -0.5599 -0.5439 0.5270 0.5506 1.0375 1.0642 1.1891 1.1985 1.5849 1.5919 2.1531 2.1608 2.4248 2.4389 3.0203 3.0247 3.2701 3.2754 3.4882 3.4928 3.9134 3.9158 4.0562 4.0586 4.2509 4.2530 8.8194 8.8317 9.3555 9.3692 9.7065 9.7328 10.7127 10.7276 11.1894 11.2049 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 0.2013 0.4288 ( 4926 PWs) bands (ev): -12.7957 -12.7951 -12.6820 -12.6815 -10.7869 -10.7861 -10.5006 -10.4983 -10.1721 -10.1664 -9.9378 -9.9293 -3.6889 -3.6836 -3.1215 -3.1190 -2.5921 -2.5813 -1.7250 -1.7055 -0.1586 -0.1270 0.1578 0.1834 0.7222 0.7378 0.9503 0.9678 1.1956 1.2025 1.3956 1.4111 1.8775 1.8830 2.0966 2.1153 3.1169 3.1228 3.2207 3.2250 3.5403 3.5437 3.7696 3.7725 4.1687 4.1714 4.2126 4.2179 9.2098 9.2372 9.2579 9.2704 9.6303 9.6637 10.2488 10.2650 11.1471 11.1592 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 0.4252-0.0000 ( 4929 PWs) bands (ev): -12.8798 -12.8792 -12.6144 -12.6142 -11.5576 -11.5543 -10.6854 -10.6767 -9.2848 -9.2710 -9.2456 -9.2261 -4.3269 -4.3246 -3.7237 -3.7190 -1.6273 -1.5852 -1.3256 -1.3041 -1.0415 -1.0340 -0.5608 -0.5442 0.1135 0.1589 0.7908 0.8181 1.3957 1.4136 1.8270 1.8414 2.1444 2.1578 2.4426 2.4512 2.7037 2.7044 3.3243 3.3271 3.5450 3.5535 3.9840 3.9885 4.0453 4.0480 4.2512 4.2530 9.1933 9.2053 9.5634 9.5661 10.2041 10.2169 10.6144 10.6208 10.7667 10.7790 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 0.4252 0.2144 ( 4929 PWs) bands (ev): -12.8347 -12.8339 -12.6189 -12.6187 -11.4117 -11.4093 -10.6069 -10.5997 -9.6191 -9.6031 -9.4663 -9.4454 -3.9765 -3.9710 -3.5948 -3.5889 -1.7127 -1.7063 -1.2762 -1.2592 -1.0282 -1.0040 -0.8028 -0.7779 0.5821 0.5959 0.8794 0.8960 1.3720 1.3751 1.8080 1.8129 2.0454 2.0563 2.2445 2.2598 2.9016 2.9096 3.2928 3.2961 3.6341 3.6392 3.9285 3.9315 4.0571 4.0587 4.1900 4.1925 8.9837 8.9922 9.3111 9.3217 9.6348 9.6531 10.6808 10.6920 11.2514 11.2672 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 0.4252 0.4288 ( 4915 PWs) bands (ev): -12.7353 -12.7345 -12.6525 -12.6520 -10.9829 -10.9821 -10.4095 -10.4046 -10.2593 -10.2535 -9.9193 -9.9112 -3.3523 -3.3495 -3.0535 -3.0454 -2.5507 -2.5439 -2.0778 -2.0662 -0.0678 -0.0460 0.1069 0.1279 0.7686 0.7860 0.9234 0.9432 1.2900 1.3001 1.5351 1.5516 1.7029 1.7226 1.9651 1.9775 3.1491 3.1553 3.2918 3.2943 3.6537 3.6589 3.7716 3.7752 4.0451 4.0466 4.0738 4.0765 9.0114 9.0274 9.3691 9.3854 9.7082 9.7283 10.4161 10.4288 10.9771 10.9931 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 0.6491-0.0000 ( 4938 PWs) bands (ev): -12.7426 -12.7418 -12.5823 -12.5820 -11.9700 -11.9687 -10.2392 -10.2253 -9.4150 -9.4025 -9.3683 -9.3418 -4.4494 -4.4474 -3.3366 -3.3343 -1.9303 -1.9117 -1.4295 -1.3623 -0.7758 -0.7379 -0.4752 -0.4159 -0.2419 -0.2273 0.7413 0.7558 1.5616 1.5673 1.7892 1.7953 2.3757 2.3939 2.3961 2.4146 2.6030 2.6132 3.3826 3.3854 3.5441 3.5584 3.8391 3.8440 4.1001 4.1041 4.3723 4.3747 9.0477 9.0500 9.6400 9.6571 10.2287 10.2303 10.4376 10.4438 11.0877 11.0899 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 0.6491 0.2144 ( 4928 PWs) bands (ev): -12.7158 -12.7151 -12.5861 -12.5860 -11.8055 -11.8047 -10.1749 -10.1633 -9.8134 -9.8049 -9.4680 -9.4466 -3.8889 -3.8853 -3.5683 -3.5630 -2.5066 -2.5026 -0.7949 -0.7334 -0.6591 -0.6467 -0.4639 -0.4338 0.1127 0.1417 0.8499 0.8625 1.5849 1.6015 1.6331 1.6362 2.0883 2.0945 2.2019 2.2062 2.7844 2.7912 3.3101 3.3112 3.6791 3.6852 3.8867 3.8888 4.0202 4.0213 4.2643 4.2650 9.2382 9.2469 9.3247 9.3440 9.9005 9.9085 10.3214 10.3275 11.1113 11.1251 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 0.6491 0.4288 ( 4913 PWs) bands (ev): -12.6571 -12.6564 -12.6076 -12.6073 -11.3287 -11.3279 -10.6042 -10.6005 -9.9843 -9.9804 -9.7134 -9.7049 -3.6438 -3.6430 -3.2614 -3.2541 -2.7006 -2.6890 -1.5024 -1.4937 0.1514 0.1931 0.2761 0.3052 0.6208 0.6210 1.0393 1.0462 1.1748 1.1805 1.6229 1.6407 1.6457 1.6551 1.8965 1.8970 3.0502 3.0558 3.2510 3.2526 3.7191 3.7216 3.8198 3.8252 3.9317 3.9348 4.0478 4.0497 8.9349 8.9365 9.3664 9.3831 9.9179 9.9291 10.4531 10.4622 10.6949 10.6968 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 = 0.4000-0.2465-0.0000 ( 4915 PWs) bands (ev): -12.8198 -12.8198 -12.5663 -12.5655 -11.9486 -11.9481 -9.8855 -9.8844 -9.6051 -9.5966 -9.4482 -9.4366 -4.4970 -4.4963 -3.0571 -3.0523 -2.6720 -2.6660 -1.0550 -1.0398 -0.9326 -0.9186 -0.0371 -0.0139 0.0025 0.0124 0.1727 0.1829 1.5456 1.5554 1.9844 1.9974 2.2400 2.2429 2.4912 2.4965 2.8593 2.8671 3.4890 3.4896 3.5120 3.5125 3.6371 3.6371 4.2140 4.2150 4.3351 4.3356 8.6680 8.6703 9.6825 9.7162 10.2552 10.2851 10.6370 10.6384 11.0694 11.0737 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 = 0.4000-0.2465 0.2144 ( 4928 PWs) bands (ev): -12.7745 -12.7742 -12.5745 -12.5737 -11.8071 -11.8071 -9.8843 -9.8813 -9.8506 -9.8506 -9.5947 -9.5899 -3.9094 -3.9067 -3.4113 -3.4047 -3.1796 -3.1762 -0.5794 -0.5722 -0.3109 -0.2794 -0.0413 -0.0314 0.1043 0.1418 0.3069 0.3158 1.5069 1.5183 1.8095 1.8234 1.9751 1.9824 2.2447 2.2517 2.8845 2.8904 3.3320 3.3326 3.6715 3.6726 3.7322 3.7329 4.1225 4.1228 4.2767 4.2772 9.0863 9.0866 9.5714 9.5901 10.0620 10.0620 10.2674 10.2674 10.8835 10.9136 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 = 0.4000-0.2465 0.4288 ( 4945 PWs) bands (ev): -12.6825 -12.6818 -12.6091 -12.6082 -11.3715 -11.3708 -10.6696 -10.6687 -9.7650 -9.7644 -9.6671 -9.6660 -3.8531 -3.8520 -3.7427 -3.7408 -2.4929 -2.4903 -1.1621 -1.1618 0.3463 0.3493 0.4065 0.4118 0.6773 0.6802 0.7542 0.7544 1.1400 1.1456 1.3897 1.4033 1.8762 1.8794 1.9678 1.9712 3.0458 3.0495 3.2171 3.2176 3.6032 3.6055 3.6766 3.6810 4.0967 4.0974 4.1860 4.1863 9.0816 9.0830 9.1489 9.1490 9.9786 9.9821 10.2520 10.2782 10.9905 11.0300 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 = 0.4000-0.0226-0.0000 ( 4913 PWs) bands (ev): -12.9707 -12.9706 -12.5905 -12.5894 -11.6122 -11.6104 -10.3015 -10.2879 -9.4185 -9.4140 -9.3237 -9.3045 -4.4225 -4.4206 -3.5864 -3.5809 -2.2689 -2.2516 -1.4524 -1.3817 -0.7181 -0.6766 -0.4722 -0.4267 0.2288 0.2544 0.7043 0.7233 1.5137 1.5463 1.6894 1.7248 2.2095 2.2205 2.5738 2.5856 2.9469 2.9618 3.4186 3.4249 3.6292 3.6313 3.8879 3.8893 3.9535 3.9567 4.2103 4.2169 8.5463 8.5500 9.5665 9.5961 10.2701 10.2959 10.6387 10.6584 10.9208 10.9377 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 = 0.4000-0.0226 0.2144 ( 4928 PWs) bands (ev): -12.9081 -12.9078 -12.6026 -12.6015 -11.4972 -11.4958 -10.2352 -10.2239 -9.7683 -9.7601 -9.4425 -9.4214 -4.0058 -3.9990 -3.6589 -3.6495 -2.7660 -2.7574 -0.9142 -0.8769 -0.5799 -0.5680 -0.2289 -0.2127 0.3672 0.3983 0.7526 0.7732 1.2898 1.3104 1.7382 1.7605 2.0702 2.0794 2.3382 2.3534 3.0097 3.0209 3.4202 3.4220 3.6402 3.6445 3.8455 3.8482 3.9979 3.9990 4.1748 4.1755 8.8255 8.8361 9.4819 9.5029 9.8333 9.8514 10.4839 10.5020 11.0898 11.1171 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 = 0.4000-0.0226 0.4288 ( 4914 PWs) bands (ev): -12.7713 -12.7705 -12.6562 -12.6551 -11.1329 -11.1321 -10.5239 -10.5204 -9.9820 -9.9778 -9.6965 -9.6876 -3.9361 -3.9310 -3.5594 -3.5511 -2.4971 -2.4831 -1.3067 -1.2903 -0.0027 0.0272 0.3094 0.3231 0.6869 0.6979 0.8739 0.8832 1.1886 1.2074 1.2821 1.2907 1.9517 1.9601 2.1422 2.1534 3.1229 3.1333 3.2705 3.2752 3.5864 3.5930 3.6788 3.6842 4.1174 4.1206 4.2020 4.2046 9.0555 9.0642 9.4281 9.4515 9.6185 9.6315 10.0156 10.0254 11.0518 11.0820 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 5.7635 ev ! total energy = -193.71946839 Ry Harris-Foulkes estimate = -193.71946840 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.34556314 Ry hartree contribution = 51.40216113 Ry xc contribution = -64.66217370 Ry ewald contribution = -130.11389268 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ge2N2O.save init_run : 6.03s CPU 18.84s WALL ( 1 calls) electrons : 148.40s CPU 155.19s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 6.11s WALL ( 1 calls) potinit : 0.52s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 128.84s CPU 131.76s WALL ( 13 calls) sum_band : 17.08s CPU 18.64s WALL ( 13 calls) v_of_rho : 0.45s CPU 1.16s WALL ( 14 calls) v_h : 0.07s CPU 0.08s WALL ( 14 calls) v_xc : 0.38s CPU 0.80s WALL ( 14 calls) newd : 1.40s CPU 1.52s WALL ( 14 calls) mix_rho : 0.39s CPU 1.57s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.38s WALL ( 1053 calls) cegterg : 125.24s CPU 127.99s WALL ( 507 calls) Called by sum_band: sum_band:bec : 0.87s CPU 1.09s WALL ( 507 calls) addusdens : 0.53s CPU 0.59s WALL ( 13 calls) Called by *egterg: h_psi : 66.69s CPU 69.08s WALL ( 1846 calls) s_psi : 5.39s CPU 5.46s WALL ( 1846 calls) g_psi : 0.15s CPU 0.16s WALL ( 1300 calls) cdiaghg : 31.45s CPU 32.41s WALL ( 1807 calls) cegterg:over : 10.60s CPU 10.26s WALL ( 1300 calls) cegterg:upda : 2.00s CPU 2.44s WALL ( 1300 calls) cegterg:last : 1.04s CPU 1.24s WALL ( 510 calls) Called by h_psi: h_psi:vloc : 51.83s CPU 52.63s WALL ( 1846 calls) h_psi:vnl : 14.75s CPU 16.25s WALL ( 1846 calls) add_vuspsi : 4.12s CPU 4.75s WALL ( 1846 calls) General routines calbec : 14.52s CPU 15.17s WALL ( 2353 calls) fft : 0.71s CPU 1.97s WALL ( 418 calls) ffts : 0.06s CPU 0.06s WALL ( 108 calls) fftw : 57.86s CPU 58.79s WALL ( 370304 calls) interpolate : 0.23s CPU 0.24s WALL ( 108 calls) Parallel routines fft_scatter : 36.85s CPU 37.99s WALL ( 370830 calls) PWSCF : 2m43.06s CPU 3m53.29s WALL This run was terminated on: 17:18:37 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=