Program PWSCF v.5.1.1 starts on 24Nov2015 at 17:11:43 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 1879 823 128 Max 52 30 9 1883 842 133 Sum 2453 1429 417 90311 39941 6239 bravais-lattice index = 14 lattice parameter (alat) = 10.3226 a.u. unit-cell volume = 916.3336 (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)= 10.322580 celldm(2)= 1.000000 celldm(3)= 0.932178 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.448673 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448673 0.893696 0.000000 ) a(3) = ( 0.000000 0.000000 0.932178 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.502042 -0.000000 ) b(2) = ( 0.000000 1.118949 -0.000000 ) b(3) = ( 0.000000 0.000000 1.072756 ) 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 ) ( -0.4660892 ) 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 0.2145512), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4291025), wk = 0.0160000 k( 4) = ( 0.0000000 0.2237897 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2237897 0.2145512), wk = 0.0320000 k( 6) = ( 0.0000000 0.2237897 0.4291025), wk = 0.0320000 k( 7) = ( 0.0000000 0.4475794 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4475794 0.2145512), wk = 0.0320000 k( 9) = ( 0.0000000 0.4475794 0.4291025), wk = 0.0320000 k( 10) = ( 0.2000000 0.1004083 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1004083 0.2145512), wk = 0.0320000 k( 12) = ( 0.2000000 0.1004083 0.4291025), wk = 0.0320000 k( 13) = ( 0.2000000 0.3241980 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3241980 0.2145512), wk = 0.0320000 k( 15) = ( 0.2000000 0.3241980 0.4291025), wk = 0.0320000 k( 16) = ( 0.2000000 0.5479878 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5479878 0.2145512), wk = 0.0320000 k( 18) = ( 0.2000000 0.5479878 0.4291025), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471711 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471711 0.2145512), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471711 0.4291025), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1233814 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1233814 0.2145512), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1233814 0.4291025), wk = 0.0320000 k( 25) = ( 0.4000000 0.2008167 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2008167 0.2145512), wk = 0.0320000 k( 27) = ( 0.4000000 0.2008167 0.4291025), wk = 0.0320000 k( 28) = ( 0.4000000 0.4246064 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4246064 0.2145512), wk = 0.0320000 k( 30) = ( 0.4000000 0.4246064 0.4291025), wk = 0.0320000 k( 31) = ( 0.4000000 0.6483961 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6483961 0.2145512), wk = 0.0320000 k( 33) = ( 0.4000000 0.6483961 0.4291025), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2467627 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2467627 0.2145512), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2467627 0.4291025), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0229730 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0229730 0.2145512), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0229730 0.4291025), 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: 90311 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39941 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 212, 58) NL pseudopotentials 0.23 Mb ( 106, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1883) G-vector shells 0.01 Mb ( 955) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 212, 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 40.8 secs per-process dynamical memory: 32.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 56.4 secs total energy = -193.31959365 Ry Harris-Foulkes estimate = -194.52917864 Ry estimated scf accuracy < 2.93884740 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 66.8 secs total energy = -193.72068158 Ry Harris-Foulkes estimate = -193.75895750 Ry estimated scf accuracy < 0.14606925 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 5.2 total cpu time spent up to now is 82.7 secs total energy = -193.74723830 Ry Harris-Foulkes estimate = -193.75009506 Ry estimated scf accuracy < 0.03195477 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.66E-05, avg # of iterations = 1.6 total cpu time spent up to now is 91.0 secs total energy = -193.74749867 Ry Harris-Foulkes estimate = -193.74791981 Ry estimated scf accuracy < 0.00785799 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 2.1 total cpu time spent up to now is 99.8 secs total energy = -193.74777004 Ry Harris-Foulkes estimate = -193.74783651 Ry estimated scf accuracy < 0.00017624 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 5.0 total cpu time spent up to now is 120.7 secs total energy = -193.74794453 Ry Harris-Foulkes estimate = -193.74796032 Ry estimated scf accuracy < 0.00005229 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.1 total cpu time spent up to now is 128.6 secs total energy = -193.74794438 Ry Harris-Foulkes estimate = -193.74794786 Ry estimated scf accuracy < 0.00001070 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 142.8 secs total energy = -193.74794833 Ry Harris-Foulkes estimate = -193.74794917 Ry estimated scf accuracy < 0.00000327 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-09, avg # of iterations = 2.0 total cpu time spent up to now is 155.2 secs total energy = -193.74794876 Ry Harris-Foulkes estimate = -193.74794873 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-10, avg # of iterations = 3.1 total cpu time spent up to now is 166.7 secs total energy = -193.74794881 Ry Harris-Foulkes estimate = -193.74794883 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 3.0 total cpu time spent up to now is 182.6 secs total energy = -193.74794884 Ry Harris-Foulkes estimate = -193.74794886 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 2.0 total cpu time spent up to now is 192.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5005 PWs) bands (ev): -13.4885 -13.4885 -12.7199 -12.7199 -11.3350 -11.3350 -9.9796 -9.9796 -9.8892 -9.8892 -9.6234 -9.6234 -4.4718 -4.4718 -4.0571 -4.0571 -3.9405 -3.9405 -1.1898 -1.1898 -0.8527 -0.8527 -0.8069 -0.8069 0.1658 0.1658 0.9207 0.9207 1.4009 1.4009 1.5108 1.5108 2.3848 2.3848 2.6930 2.6930 3.1517 3.1517 3.3932 3.3932 3.6803 3.6803 3.8074 3.8074 3.9186 3.9186 3.9322 3.9322 7.1666 7.1666 9.1745 9.1745 10.0061 10.0061 10.3458 10.3458 12.0433 12.0433 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 0.2146 ( 4993 PWs) bands (ev): -13.3964 -13.3964 -12.7688 -12.7688 -11.2670 -11.2670 -9.9618 -9.9618 -9.9346 -9.9346 -9.8606 -9.8606 -4.3686 -4.3686 -4.3068 -4.3068 -3.8245 -3.8245 -0.9218 -0.9218 -0.7168 -0.7168 -0.2865 -0.2865 0.5388 0.5388 0.8219 0.8219 0.9602 0.9602 1.0849 1.0849 2.3086 2.3086 2.6063 2.6063 3.2885 3.2885 3.3058 3.3058 3.7088 3.7088 3.7919 3.7919 3.8807 3.8807 3.8935 3.8935 7.7651 7.7651 9.1084 9.1084 10.3740 10.3740 10.4296 10.4296 10.7957 10.7957 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 0.4291 ( 4985 PWs) bands (ev): -13.1675 -13.1675 -12.9238 -12.9238 -11.0325 -11.0325 -10.5722 -10.5722 -9.8518 -9.8518 -9.8221 -9.8221 -4.7784 -4.7784 -4.7659 -4.7659 -2.3310 -2.3310 -0.7441 -0.7441 -0.4446 -0.4446 -0.0351 -0.0351 0.0129 0.0129 0.4468 0.4468 1.0513 1.0513 1.1609 1.1609 2.2205 2.2205 2.3349 2.3349 3.1949 3.1949 3.2978 3.2978 3.7975 3.7975 3.8493 3.8493 3.9512 3.9512 4.0521 4.0521 8.6052 8.6052 8.9722 8.9722 9.3577 9.3577 9.4010 9.4010 11.2070 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 = 0.0000 0.2238-0.0000 ( 4990 PWs) bands (ev): -13.3881 -13.3877 -12.7293 -12.7285 -11.3628 -11.3609 -10.5946 -10.5832 -9.5944 -9.5835 -9.4779 -9.4508 -4.4998 -4.4961 -4.3121 -4.3041 -3.0920 -3.0717 -1.5538 -1.4751 -0.9838 -0.9572 -0.6517 -0.6067 0.4749 0.5090 0.8592 0.8753 1.1164 1.1340 1.2837 1.2976 2.4280 2.4303 2.6039 2.6203 3.0586 3.0640 3.3264 3.3328 3.3891 3.4041 3.7188 3.7201 3.8652 3.8669 4.0524 4.0572 7.7451 7.7475 9.4127 9.4367 10.1449 10.1579 10.5165 10.5335 11.4183 11.4202 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 0.2238 0.2146 ( 4990 PWs) bands (ev): -13.3042 -13.3037 -12.7675 -12.7667 -11.2866 -11.2851 -10.4939 -10.4847 -9.9204 -9.9117 -9.5768 -9.5539 -4.5768 -4.5727 -3.8372 -3.8337 -3.4710 -3.4617 -1.0697 -1.0185 -0.8359 -0.8117 -0.3528 -0.3427 0.3776 0.3880 0.7170 0.7266 0.9553 0.9721 1.3049 1.3279 2.2713 2.2752 2.4660 2.4743 3.0646 3.0683 3.3352 3.3377 3.4772 3.4817 3.7102 3.7143 3.8780 3.8816 4.0237 4.0269 8.1655 8.1728 9.2802 9.2983 9.9822 10.0038 10.6386 10.6575 10.9097 10.9333 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 0.2238 0.4291 ( 4969 PWs) bands (ev): -13.1005 -13.0997 -12.8930 -12.8922 -11.0308 -11.0304 -10.5571 -10.5537 -10.1912 -10.1879 -9.8481 -9.8378 -4.6106 -4.6066 -4.2149 -4.2105 -2.4411 -2.4244 -1.0853 -1.0616 -0.3551 -0.3292 -0.1267 -0.1073 0.1119 0.1241 0.5773 0.6097 0.8340 0.8493 1.2673 1.2757 2.1649 2.1723 2.2468 2.2568 3.0761 3.0803 3.1775 3.1829 3.5757 3.5804 3.6647 3.6698 4.0315 4.0364 4.1084 4.1151 8.8734 8.8858 9.1282 9.1388 9.2789 9.2909 9.8493 9.8762 11.2341 11.2501 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 0.4476-0.0000 ( 4997 PWs) bands (ev): -13.1562 -13.1559 -12.7960 -12.7954 -11.4269 -11.4247 -11.0566 -11.0517 -9.4891 -9.4670 -9.3828 -9.3537 -4.4745 -4.4724 -4.1539 -4.1490 -2.0254 -2.0109 -1.8761 -1.8234 -1.2846 -1.2546 -0.4370 -0.4128 0.3457 0.3868 0.7264 0.7523 0.8986 0.9055 1.2330 1.2386 2.2709 2.2798 2.5272 2.5369 2.7238 2.7269 3.1345 3.1404 3.3546 3.3606 3.7084 3.7100 3.8231 3.8245 4.1681 4.1686 8.8075 8.8164 9.6494 9.6720 10.4845 10.4936 10.5195 10.5482 11.0932 11.1060 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 0.4476 0.2146 ( 4993 PWs) bands (ev): -13.0974 -13.0970 -12.8041 -12.8036 -11.3166 -11.3145 -10.9619 -10.9575 -9.7907 -9.7741 -9.6143 -9.5917 -4.3176 -4.3161 -3.8166 -3.8082 -2.3866 -2.3770 -1.4400 -1.4144 -1.0544 -1.0330 -0.7637 -0.7467 0.3191 0.3433 0.7680 0.7842 1.0055 1.0171 1.3893 1.3984 2.0878 2.0925 2.2933 2.3054 2.9114 2.9158 3.1727 3.1765 3.2636 3.2667 3.7080 3.7099 3.9196 3.9216 4.1321 4.1341 8.8403 8.8531 9.4056 9.4209 9.7007 9.7256 10.8080 10.8131 11.2505 11.2721 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 0.4476 0.4291 ( 4983 PWs) bands (ev): -12.9656 -12.9650 -12.8527 -12.8521 -10.9874 -10.9867 -10.6989 -10.6968 -10.3573 -10.3512 -10.1182 -10.1087 -3.9318 -3.9262 -3.3728 -3.3694 -2.7259 -2.7124 -1.8620 -1.8418 -0.3900 -0.3611 -0.1109 -0.0922 0.4408 0.4619 0.6726 0.6980 0.9262 0.9487 1.1549 1.1754 1.8353 1.8396 2.0052 2.0217 2.9883 2.9940 3.0541 3.0591 3.3692 3.3726 3.5653 3.5679 4.0518 4.0540 4.0961 4.1009 9.2254 9.2582 9.3628 9.3700 9.6025 9.6376 10.3265 10.3450 11.0657 11.0768 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 0.1004-0.0000 ( 4990 PWs) bands (ev): -13.3881 -13.3877 -12.7293 -12.7285 -11.3628 -11.3609 -10.5946 -10.5832 -9.5944 -9.5835 -9.4779 -9.4508 -4.4998 -4.4961 -4.3121 -4.3041 -3.0920 -3.0717 -1.5538 -1.4751 -0.9838 -0.9572 -0.6517 -0.6067 0.4749 0.5090 0.8592 0.8753 1.1164 1.1340 1.2837 1.2976 2.4280 2.4303 2.6039 2.6203 3.0586 3.0640 3.3264 3.3328 3.3891 3.4041 3.7188 3.7201 3.8652 3.8669 4.0524 4.0572 7.7451 7.7475 9.4127 9.4367 10.1449 10.1579 10.5165 10.5335 11.4183 11.4202 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 0.1004 0.2146 ( 4990 PWs) bands (ev): -13.3042 -13.3037 -12.7675 -12.7667 -11.2866 -11.2851 -10.4939 -10.4847 -9.9204 -9.9117 -9.5768 -9.5539 -4.5768 -4.5727 -3.8372 -3.8337 -3.4710 -3.4617 -1.0697 -1.0185 -0.8359 -0.8117 -0.3528 -0.3427 0.3776 0.3880 0.7170 0.7266 0.9553 0.9721 1.3049 1.3279 2.2713 2.2752 2.4660 2.4743 3.0646 3.0683 3.3352 3.3377 3.4772 3.4817 3.7102 3.7143 3.8780 3.8816 4.0237 4.0269 8.1655 8.1728 9.2802 9.2983 9.9822 10.0038 10.6386 10.6575 10.9097 10.9333 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 0.1004 0.4291 ( 4969 PWs) bands (ev): -13.1005 -13.0997 -12.8930 -12.8922 -11.0308 -11.0304 -10.5571 -10.5537 -10.1912 -10.1879 -9.8481 -9.8378 -4.6106 -4.6066 -4.2149 -4.2105 -2.4411 -2.4244 -1.0853 -1.0616 -0.3551 -0.3292 -0.1267 -0.1073 0.1119 0.1241 0.5773 0.6097 0.8340 0.8493 1.2673 1.2757 2.1649 2.1723 2.2468 2.2568 3.0761 3.0803 3.1775 3.1829 3.5757 3.5804 3.6647 3.6698 4.0315 4.0364 4.1084 4.1151 8.8734 8.8858 9.1282 9.1388 9.2789 9.2909 9.8493 9.8762 11.2341 11.2501 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 0.3242-0.0000 ( 5002 PWs) bands (ev): -13.2482 -13.2476 -12.7307 -12.7304 -11.3039 -11.2984 -11.1258 -11.1215 -9.4916 -9.4689 -9.3681 -9.3380 -4.5717 -4.5694 -4.1285 -4.1217 -2.1764 -2.1471 -1.7949 -1.7243 -1.4558 -1.4041 -0.0975 -0.0705 0.1035 0.1302 0.6390 0.6703 1.1554 1.1670 1.2217 1.2669 2.2819 2.2893 2.4912 2.4969 2.6274 2.6352 3.2439 3.2525 3.4601 3.4673 3.6918 3.6926 3.9115 3.9122 4.0971 4.1005 8.4241 8.4325 9.8710 9.8782 10.3476 10.3581 10.3826 10.3882 11.1120 11.1180 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 0.3242 0.2146 ( 4976 PWs) bands (ev): -13.1795 -13.1787 -12.7597 -12.7592 -11.1607 -11.1567 -11.0499 -11.0464 -9.7770 -9.7605 -9.6154 -9.5925 -4.4658 -4.4649 -3.6917 -3.6875 -2.5923 -2.5807 -1.2947 -1.2258 -1.1912 -1.1436 -0.5997 -0.5977 0.0524 0.0637 0.9442 0.9461 0.9951 1.0040 1.4747 1.4793 2.0316 2.0321 2.3182 2.3192 2.9211 2.9250 3.1731 3.1819 3.6071 3.6104 3.6865 3.6874 3.8273 3.8274 4.0776 4.0779 8.5410 8.5443 9.4107 9.4189 9.6686 9.6716 10.9329 10.9616 11.2295 11.2370 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 0.3242 0.4291 ( 4986 PWs) bands (ev): -13.0166 -13.0155 -12.8555 -12.8546 -10.7955 -10.7955 -10.7545 -10.7536 -10.3356 -10.3290 -10.1777 -10.1674 -4.0733 -4.0683 -3.3850 -3.3826 -2.7532 -2.7332 -1.7087 -1.6873 -0.3547 -0.2928 -0.2681 -0.2399 0.2824 0.2912 0.6244 0.6576 0.8633 0.8692 1.3672 1.3941 1.7968 1.8013 2.0207 2.0323 3.1091 3.1134 3.2048 3.2067 3.6471 3.6492 3.6806 3.6819 3.7975 3.8055 3.9996 4.0073 9.0002 9.0111 9.2224 9.2303 9.4714 9.4924 10.4640 10.4922 11.0209 11.0325 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 0.5480-0.0000 ( 5000 PWs) bands (ev): -13.0438 -13.0431 -12.7808 -12.7807 -11.7795 -11.7769 -10.8595 -10.8516 -9.4941 -9.4716 -9.4133 -9.3844 -4.5654 -4.5638 -3.8886 -3.8847 -1.8784 -1.8266 -1.6112 -1.5876 -1.3421 -1.3282 -0.8488 -0.8325 0.0946 0.1443 0.5532 0.5701 1.1981 1.2150 1.6049 1.6316 1.9874 1.9989 2.3965 2.4068 2.5935 2.5960 3.2436 3.2454 3.3768 3.3856 3.7511 3.7557 3.8871 3.8892 4.0728 4.0745 9.1957 9.2085 9.5574 9.5636 10.3373 10.3538 10.7445 10.7693 10.8853 10.8974 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 0.5480 0.2146 ( 4991 PWs) bands (ev): -12.9997 -12.9989 -12.7853 -12.7851 -11.6352 -11.6334 -10.7786 -10.7722 -9.8346 -9.8176 -9.6242 -9.6019 -4.2004 -4.1943 -3.7721 -3.7652 -1.9481 -1.9405 -1.5124 -1.4922 -1.2851 -1.2551 -1.0706 -1.0427 0.4686 0.4857 0.6119 0.6230 1.1053 1.1126 1.6589 1.6691 1.9014 1.9087 2.1245 2.1365 2.8210 2.8263 3.1983 3.2007 3.4392 3.4438 3.7120 3.7152 3.8934 3.8953 4.0261 4.0297 9.0218 9.0314 9.3462 9.3586 9.7475 9.7671 10.7150 10.7291 11.3350 11.3468 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 0.5480 0.4291 ( 4977 PWs) bands (ev): -12.9021 -12.9013 -12.8195 -12.8190 -11.2086 -11.2072 -10.6110 -10.6054 -10.4445 -10.4395 -10.0779 -10.0688 -3.5533 -3.5518 -3.2601 -3.2521 -2.7335 -2.7289 -2.2738 -2.2620 -0.3262 -0.3013 -0.1524 -0.1228 0.5417 0.5624 0.6739 0.6936 0.9737 0.9788 1.2846 1.3213 1.6495 1.6533 1.8647 1.8771 3.0441 3.0496 3.1648 3.1680 3.4654 3.4700 3.5738 3.5775 3.8796 3.8817 3.9291 3.9310 9.1064 9.1227 9.5025 9.5187 9.7497 9.7724 10.4680 10.4865 10.9484 10.9658 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 ( 4984 PWs) bands (ev): -13.1381 -13.1380 -12.7642 -12.7631 -11.8202 -11.8188 -10.4614 -10.4482 -9.6304 -9.6215 -9.4920 -9.4661 -4.6223 -4.6215 -3.8645 -3.8568 -2.6164 -2.5961 -1.6709 -1.5967 -0.8951 -0.8549 -0.6889 -0.6465 0.0288 0.0642 0.4398 0.4574 1.4832 1.4892 1.5223 1.5408 2.1053 2.1273 2.4998 2.5057 2.7670 2.7825 3.3185 3.3279 3.4666 3.4706 3.6342 3.6353 3.8407 3.8443 4.0925 4.0981 8.5138 8.5188 9.4642 9.4994 10.3659 10.3852 10.7130 10.7351 10.9228 10.9333 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 0.2146 ( 4994 PWs) bands (ev): -13.0752 -13.0748 -12.7753 -12.7742 -11.7094 -11.7083 -10.3978 -10.3867 -9.9845 -9.9747 -9.5942 -9.5715 -4.2607 -4.2535 -3.8816 -3.8714 -3.0558 -3.0451 -1.1471 -1.1033 -0.8086 -0.7903 -0.4538 -0.4360 0.2209 0.2558 0.5015 0.5208 1.1223 1.1420 1.6030 1.6296 1.9610 1.9743 2.2645 2.2754 2.8532 2.8634 3.2948 3.2969 3.4422 3.4490 3.6110 3.6125 3.8931 3.8938 4.0589 4.0602 8.8256 8.8369 9.4332 9.4610 9.8765 9.8962 10.5345 10.5583 11.1467 11.1728 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 0.4291 ( 4980 PWs) bands (ev): -12.9389 -12.9379 -12.8264 -12.8252 -11.3532 -11.3520 -10.7489 -10.7451 -10.1297 -10.1256 -9.8433 -9.8334 -4.2228 -4.2158 -3.8571 -3.8481 -2.6350 -2.6193 -1.4650 -1.4472 -0.2399 -0.2147 0.0826 0.0982 0.4514 0.4677 0.6267 0.6390 0.9736 0.9903 1.0527 1.0738 1.9105 1.9190 2.0672 2.0816 2.9715 2.9805 3.1210 3.1264 3.3952 3.4028 3.4714 3.4757 4.0001 4.0035 4.0779 4.0808 9.0529 9.0592 9.4648 9.4864 9.6206 9.6365 10.0040 10.0187 11.0242 11.0511 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 = 0.2000-0.1234-0.0000 ( 4997 PWs) bands (ev): -13.3468 -13.3466 -12.7282 -12.7268 -11.6116 -11.6110 -9.9725 -9.9700 -9.8836 -9.8766 -9.6254 -9.6123 -4.6146 -4.6136 -3.7258 -3.7185 -3.6486 -3.6381 -1.2427 -1.2259 -0.9256 -0.9098 -0.5911 -0.5906 0.0379 0.0437 0.3872 0.4195 1.6096 1.6228 1.6523 1.6556 2.3396 2.3595 2.4550 2.4625 3.2794 3.2915 3.3438 3.3468 3.4319 3.4321 3.6635 3.6635 3.8170 3.8186 3.9992 4.0018 7.7740 7.7766 9.2112 9.2451 10.2877 10.2902 10.5421 10.5590 11.2936 11.3073 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 = 0.2000-0.1234 0.2146 ( 4976 PWs) bands (ev): -13.2631 -13.2627 -12.7608 -12.7594 -11.5252 -11.5251 -10.0623 -10.0574 -9.9340 -9.9331 -9.7940 -9.7852 -4.2655 -4.2641 -4.0769 -4.0714 -3.7272 -3.7171 -0.9675 -0.9593 -0.4687 -0.4604 -0.3764 -0.3538 0.3171 0.3325 0.3868 0.4183 1.1694 1.1841 1.3370 1.3459 2.3155 2.3213 2.3876 2.3901 3.1500 3.1593 3.2910 3.2953 3.4949 3.4983 3.5554 3.5556 3.9554 3.9572 3.9854 3.9857 8.3019 8.3028 9.2314 9.2590 10.2787 10.2814 10.5450 10.5454 10.7750 10.8035 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 = 0.2000-0.1234 0.4291 ( 4976 PWs) bands (ev): -13.0646 -13.0636 -12.8716 -12.8703 -11.2386 -11.2377 -10.7074 -10.7062 -9.8577 -9.8564 -9.8101 -9.8080 -4.5589 -4.5558 -4.5267 -4.5230 -2.4207 -2.4151 -1.0443 -1.0374 -0.1620 -0.1361 -0.0222 -0.0147 0.1939 0.2065 0.6380 0.6586 0.8810 0.9101 1.0661 1.0697 2.2579 2.2622 2.2795 2.2842 3.0930 3.1046 3.1814 3.1906 3.3886 3.3905 3.4351 3.4353 4.1333 4.1353 4.1611 4.1631 9.0213 9.0273 9.1028 9.1063 9.4329 9.4355 9.5505 9.5639 11.2978 11.3232 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 0.2008-0.0000 ( 4997 PWs) bands (ev): -13.1562 -13.1559 -12.7960 -12.7954 -11.4269 -11.4247 -11.0566 -11.0517 -9.4891 -9.4670 -9.3828 -9.3537 -4.4745 -4.4724 -4.1539 -4.1490 -2.0254 -2.0109 -1.8761 -1.8234 -1.2846 -1.2546 -0.4370 -0.4128 0.3457 0.3868 0.7264 0.7523 0.8986 0.9055 1.2330 1.2386 2.2709 2.2798 2.5272 2.5369 2.7238 2.7269 3.1345 3.1404 3.3546 3.3606 3.7084 3.7100 3.8231 3.8245 4.1681 4.1686 8.8075 8.8164 9.6494 9.6720 10.4845 10.4936 10.5195 10.5482 11.0932 11.1060 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 0.2008 0.2146 ( 4993 PWs) bands (ev): -13.0974 -13.0970 -12.8041 -12.8036 -11.3166 -11.3145 -10.9619 -10.9575 -9.7907 -9.7741 -9.6143 -9.5917 -4.3176 -4.3161 -3.8166 -3.8082 -2.3866 -2.3770 -1.4400 -1.4144 -1.0544 -1.0330 -0.7637 -0.7467 0.3191 0.3433 0.7680 0.7842 1.0055 1.0171 1.3893 1.3984 2.0878 2.0925 2.2933 2.3054 2.9114 2.9158 3.1727 3.1765 3.2636 3.2667 3.7080 3.7099 3.9196 3.9216 4.1321 4.1341 8.8403 8.8531 9.4056 9.4209 9.7007 9.7256 10.8080 10.8131 11.2505 11.2721 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 0.2008 0.4291 ( 4983 PWs) bands (ev): -12.9656 -12.9650 -12.8527 -12.8521 -10.9874 -10.9867 -10.6989 -10.6968 -10.3573 -10.3512 -10.1182 -10.1087 -3.9318 -3.9262 -3.3728 -3.3694 -2.7259 -2.7124 -1.8620 -1.8418 -0.3900 -0.3611 -0.1109 -0.0922 0.4408 0.4619 0.6726 0.6980 0.9262 0.9487 1.1549 1.1754 1.8353 1.8396 2.0052 2.0217 2.9883 2.9940 3.0541 3.0591 3.3692 3.3726 3.5653 3.5679 4.0518 4.0540 4.0961 4.1009 9.2254 9.2582 9.3628 9.3700 9.6025 9.6376 10.3265 10.3450 11.0657 11.0768 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 0.4246-0.0000 ( 5000 PWs) bands (ev): -13.0438 -13.0431 -12.7808 -12.7807 -11.7795 -11.7769 -10.8595 -10.8516 -9.4941 -9.4716 -9.4133 -9.3844 -4.5654 -4.5638 -3.8886 -3.8847 -1.8784 -1.8266 -1.6112 -1.5876 -1.3421 -1.3282 -0.8488 -0.8325 0.0946 0.1443 0.5532 0.5701 1.1981 1.2150 1.6049 1.6316 1.9874 1.9989 2.3965 2.4068 2.5935 2.5960 3.2436 3.2454 3.3768 3.3856 3.7512 3.7557 3.8871 3.8892 4.0728 4.0745 9.1957 9.2085 9.5574 9.5636 10.3373 10.3538 10.7445 10.7693 10.8853 10.8974 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 0.4246 0.2146 ( 4991 PWs) bands (ev): -12.9997 -12.9989 -12.7853 -12.7851 -11.6352 -11.6334 -10.7786 -10.7722 -9.8346 -9.8176 -9.6242 -9.6019 -4.2004 -4.1943 -3.7721 -3.7652 -1.9481 -1.9405 -1.5124 -1.4922 -1.2851 -1.2551 -1.0706 -1.0427 0.4686 0.4857 0.6119 0.6230 1.1053 1.1126 1.6589 1.6691 1.9014 1.9087 2.1245 2.1365 2.8210 2.8263 3.1983 3.2007 3.4392 3.4438 3.7120 3.7152 3.8934 3.8953 4.0261 4.0297 9.0218 9.0314 9.3462 9.3586 9.7475 9.7671 10.7150 10.7291 11.3350 11.3468 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 0.4246 0.4291 ( 4977 PWs) bands (ev): -12.9021 -12.9013 -12.8195 -12.8190 -11.2086 -11.2072 -10.6110 -10.6054 -10.4445 -10.4395 -10.0779 -10.0688 -3.5533 -3.5518 -3.2601 -3.2521 -2.7335 -2.7289 -2.2738 -2.2620 -0.3262 -0.3013 -0.1524 -0.1228 0.5417 0.5624 0.6739 0.6936 0.9737 0.9788 1.2846 1.3213 1.6495 1.6533 1.8647 1.8771 3.0441 3.0496 3.1648 3.1680 3.4654 3.4700 3.5738 3.5775 3.8796 3.8817 3.9291 3.9310 9.1064 9.1227 9.5025 9.5187 9.7497 9.7724 10.4680 10.4865 10.9484 10.9658 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 0.6484-0.0000 ( 4986 PWs) bands (ev): -12.8936 -12.8928 -12.7483 -12.7479 -12.2100 -12.2091 -10.3834 -10.3696 -9.6536 -9.6412 -9.5154 -9.4868 -4.6702 -4.6685 -3.5637 -3.5615 -2.2420 -2.2234 -1.6864 -1.6144 -1.0070 -0.9698 -0.5652 -0.5639 -0.5274 -0.4798 0.4780 0.4873 1.4346 1.4389 1.7164 1.7368 2.1118 2.1579 2.4017 2.4095 2.4687 2.4797 3.3067 3.3091 3.3541 3.3677 3.6493 3.6546 3.9314 3.9336 4.1970 4.2002 8.9827 8.9877 9.6672 9.6837 10.0618 10.0643 10.5682 10.5739 11.3260 11.3732 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 0.6484 0.2146 ( 4974 PWs) bands (ev): -12.8694 -12.8686 -12.7520 -12.7519 -12.0459 -12.0454 -10.3162 -10.3049 -10.0541 -10.0451 -9.6101 -9.5873 -4.0973 -4.0932 -3.8087 -3.8027 -2.7801 -2.7789 -1.0366 -0.9719 -0.9161 -0.9073 -0.7211 -0.6883 -0.0107 0.0224 0.5846 0.5918 1.4414 1.4588 1.5369 1.5369 1.9401 1.9486 2.0502 2.0529 2.6901 2.6946 3.1959 3.1977 3.5039 3.5094 3.6985 3.7013 3.8407 3.8410 4.0910 4.0921 9.2283 9.2379 9.3965 9.4158 10.0647 10.0745 10.1815 10.1870 11.1356 11.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6484 0.4291 ( 4980 PWs) bands (ev): -12.8165 -12.8158 -12.7718 -12.7715 -11.5702 -11.5690 -10.8460 -10.8419 -10.1200 -10.1167 -9.8492 -9.8397 -3.8972 -3.8969 -3.5208 -3.5152 -2.8848 -2.8727 -1.6977 -1.6894 -0.1197 -0.0805 0.0439 0.0769 0.4491 0.4499 0.7897 0.7958 0.8964 0.9025 1.3563 1.3862 1.6188 1.6232 1.8284 1.8296 2.9369 2.9404 3.1221 3.1233 3.5422 3.5443 3.6390 3.6433 3.7590 3.7625 3.8812 3.8831 9.0125 9.0143 9.4972 9.5150 9.9442 9.9599 10.3961 10.4101 10.6900 10.6913 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 = 0.4000-0.2468 0.0000 ( 4971 PWs) bands (ev): -12.9768 -12.9766 -12.7407 -12.7398 -12.1727 -12.1726 -9.9713 -9.9702 -9.8128 -9.8014 -9.6828 -9.6679 -4.7068 -4.7067 -3.2469 -3.2397 -3.1168 -3.1094 -1.2272 -1.2089 -1.0700 -1.0577 -0.3040 -0.2763 -0.2556 -0.2498 -0.0678 -0.0615 1.4291 1.4340 1.9775 1.9839 2.0832 2.0847 2.3915 2.3953 2.7165 2.7248 3.2562 3.2576 3.4158 3.4160 3.4912 3.4914 4.1065 4.1079 4.1794 4.1804 8.5817 8.5839 9.5449 9.5822 10.1596 10.1887 10.7054 10.7098 11.2087 11.2093 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 = 0.4000-0.2468 0.2146 ( 4987 PWs) bands (ev): -12.9310 -12.9306 -12.7471 -12.7462 -12.0366 -12.0364 -10.1256 -10.1238 -9.9420 -9.9414 -9.7761 -9.7716 -4.1223 -4.1197 -3.6092 -3.6008 -3.5619 -3.5579 -0.8230 -0.8130 -0.4683 -0.4347 -0.2683 -0.2626 -0.1721 -0.1317 0.1088 0.1189 1.4053 1.4171 1.7223 1.7360 1.8053 1.8077 2.1658 2.1691 2.7408 2.7462 3.1747 3.1760 3.5051 3.5061 3.5588 3.5599 3.9915 3.9918 4.1339 4.1339 9.0628 9.0629 9.5401 9.5668 10.1294 10.1333 10.1820 10.1867 10.9206 10.9449 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 = 0.4000-0.2468 0.4291 ( 4995 PWs) bands (ev): -12.8423 -12.8414 -12.7761 -12.7752 -11.6088 -11.6079 -10.9110 -10.9100 -9.8748 -9.8742 -9.8118 -9.8107 -4.1233 -4.1217 -4.0678 -4.0653 -2.6619 -2.6580 -1.3470 -1.3453 0.0780 0.0812 0.1905 0.2047 0.4632 0.4636 0.5458 0.5586 0.8989 0.9079 1.1863 1.1945 1.8134 1.8149 1.9313 1.9318 2.8898 2.8931 3.0720 3.0730 3.4339 3.4363 3.4988 3.5033 3.9599 3.9607 4.0499 4.0502 9.1130 9.1136 9.2067 9.2076 9.9874 9.9955 10.1305 10.1628 10.9632 11.0102 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 = 0.4000-0.0230-0.0000 ( 4984 PWs) bands (ev): -13.1381 -13.1380 -12.7642 -12.7631 -11.8202 -11.8188 -10.4614 -10.4482 -9.6304 -9.6215 -9.4920 -9.4661 -4.6223 -4.6215 -3.8645 -3.8568 -2.6164 -2.5961 -1.6709 -1.5967 -0.8951 -0.8549 -0.6889 -0.6465 0.0288 0.0642 0.4398 0.4574 1.4832 1.4892 1.5223 1.5408 2.1053 2.1273 2.4998 2.5057 2.7670 2.7825 3.3185 3.3279 3.4666 3.4706 3.6342 3.6354 3.8407 3.8443 4.0925 4.0981 8.5138 8.5188 9.4642 9.4994 10.3659 10.3852 10.7130 10.7351 10.9228 10.9333 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 = 0.4000-0.0230 0.2146 ( 4994 PWs) bands (ev): -13.0752 -13.0748 -12.7753 -12.7742 -11.7094 -11.7083 -10.3978 -10.3867 -9.9845 -9.9747 -9.5942 -9.5715 -4.2607 -4.2535 -3.8816 -3.8714 -3.0558 -3.0451 -1.1471 -1.1033 -0.8086 -0.7903 -0.4538 -0.4360 0.2209 0.2558 0.5015 0.5208 1.1223 1.1420 1.6030 1.6296 1.9610 1.9743 2.2645 2.2754 2.8532 2.8634 3.2948 3.2969 3.4422 3.4490 3.6110 3.6125 3.8931 3.8938 4.0589 4.0602 8.8256 8.8369 9.4332 9.4610 9.8765 9.8962 10.5345 10.5583 11.1467 11.1728 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 = 0.4000-0.0230 0.4291 ( 4980 PWs) bands (ev): -12.9389 -12.9379 -12.8264 -12.8252 -11.3532 -11.3520 -10.7489 -10.7451 -10.1297 -10.1256 -9.8433 -9.8334 -4.2228 -4.2158 -3.8571 -3.8481 -2.6350 -2.6193 -1.4650 -1.4472 -0.2399 -0.2147 0.0826 0.0982 0.4514 0.4677 0.6267 0.6390 0.9736 0.9903 1.0527 1.0738 1.9105 1.9190 2.0672 2.0816 2.9715 2.9805 3.1210 3.1264 3.3952 3.4028 3.4714 3.4757 4.0001 4.0035 4.0779 4.0808 9.0529 9.0592 9.4648 9.4864 9.6206 9.6365 10.0040 10.0187 11.0242 11.0511 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 5.6739 ev ! total energy = -193.74794886 Ry Harris-Foulkes estimate = -193.74794885 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -54.63460164 Ry hartree contribution = 53.28209646 Ry xc contribution = -64.75096010 Ry ewald contribution = -127.64448358 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ge2N2O.save init_run : 6.31s CPU 18.71s WALL ( 1 calls) electrons : 146.75s CPU 151.64s WALL ( 1 calls) Called by init_run: wfcinit : 4.06s CPU 6.06s WALL ( 1 calls) potinit : 0.35s CPU 1.80s WALL ( 1 calls) Called by electrons: c_bands : 129.35s CPU 130.92s WALL ( 12 calls) sum_band : 15.29s CPU 15.95s WALL ( 12 calls) v_of_rho : 0.29s CPU 1.20s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.26s CPU 0.81s WALL ( 13 calls) newd : 1.50s CPU 1.61s WALL ( 13 calls) mix_rho : 0.40s CPU 1.51s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.44s WALL ( 975 calls) cegterg : 125.86s CPU 127.22s WALL ( 468 calls) Called by sum_band: sum_band:bec : 0.83s CPU 1.02s WALL ( 468 calls) addusdens : 0.46s CPU 0.56s WALL ( 12 calls) Called by *egterg: h_psi : 66.40s CPU 68.65s WALL ( 1784 calls) s_psi : 5.20s CPU 5.19s WALL ( 1784 calls) g_psi : 0.17s CPU 0.14s WALL ( 1277 calls) cdiaghg : 33.30s CPU 33.08s WALL ( 1745 calls) cegterg:over : 10.71s CPU 10.41s WALL ( 1277 calls) cegterg:upda : 1.98s CPU 2.43s WALL ( 1277 calls) cegterg:last : 0.98s CPU 1.13s WALL ( 468 calls) Called by h_psi: h_psi:vloc : 52.63s CPU 53.62s WALL ( 1784 calls) h_psi:vnl : 13.65s CPU 14.81s WALL ( 1784 calls) add_vuspsi : 3.92s CPU 4.56s WALL ( 1784 calls) General routines calbec : 13.09s CPU 13.46s WALL ( 2252 calls) fft : 0.68s CPU 2.27s WALL ( 387 calls) ffts : 0.05s CPU 0.05s WALL ( 100 calls) fftw : 58.06s CPU 59.00s WALL ( 350060 calls) interpolate : 0.17s CPU 0.17s WALL ( 100 calls) Parallel routines fft_scatter : 36.99s CPU 37.83s WALL ( 350547 calls) PWSCF : 2m42.41s CPU 3m54.73s WALL This run was terminated on: 17:15:37 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=