Program PWSCF v.5.1.1 starts on 26Nov2015 at 15:10:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 29 8 1895 830 128 Max 52 30 9 1898 846 135 Sum 2473 1437 417 91015 40215 6291 bravais-lattice index = 14 lattice parameter (alat) = 10.3433 a.u. unit-cell volume = 923.1038 (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)= 10.343267 celldm(2)= 1.000000 celldm(3)= 0.932689 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.447232 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447232 0.894418 0.000000 ) a(3) = ( 0.000000 0.000000 0.932689 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.500026 -0.000000 ) b(2) = ( 0.000000 1.118046 -0.000000 ) b(3) = ( 0.000000 0.000000 1.072169 ) 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 ) ( -0.4663445 ) 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 0.2144337), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4288675), wk = 0.0160000 k( 4) = ( 0.0000000 0.2236091 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2236091 0.2144337), wk = 0.0320000 k( 6) = ( 0.0000000 0.2236091 0.4288675), wk = 0.0320000 k( 7) = ( 0.0000000 0.4472182 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4472182 0.2144337), wk = 0.0320000 k( 9) = ( 0.0000000 0.4472182 0.4288675), wk = 0.0320000 k( 10) = ( 0.2000000 0.1000051 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1000051 0.2144337), wk = 0.0320000 k( 12) = ( 0.2000000 0.1000051 0.4288675), wk = 0.0320000 k( 13) = ( 0.2000000 0.3236142 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3236142 0.2144337), wk = 0.0320000 k( 15) = ( 0.2000000 0.3236142 0.4288675), wk = 0.0320000 k( 16) = ( 0.2000000 0.5472233 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5472233 0.2144337), wk = 0.0320000 k( 18) = ( 0.2000000 0.5472233 0.4288675), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472131 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472131 0.2144337), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472131 0.4288675), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1236040 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1236040 0.2144337), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1236040 0.4288675), wk = 0.0320000 k( 25) = ( 0.4000000 0.2000103 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2000103 0.2144337), wk = 0.0320000 k( 27) = ( 0.4000000 0.2000103 0.4288675), wk = 0.0320000 k( 28) = ( 0.4000000 0.4236194 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4236194 0.2144337), wk = 0.0320000 k( 30) = ( 0.4000000 0.4236194 0.4288675), wk = 0.0320000 k( 31) = ( 0.4000000 0.6472285 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6472285 0.2144337), wk = 0.0320000 k( 33) = ( 0.4000000 0.6472285 0.4288675), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2472079 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2472079 0.2144337), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2472079 0.4288675), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0235988 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0235988 0.2144337), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0235988 0.4288675), 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: 91015 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 40215 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 224, 58) NL pseudopotentials 0.24 Mb ( 112, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1898) G-vector shells 0.01 Mb ( 975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 224, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.25 Mb ( 140, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 47.99716, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 45.4 secs per-process dynamical memory: 33.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 61.1 secs total energy = -193.34886126 Ry Harris-Foulkes estimate = -194.56400974 Ry estimated scf accuracy < 2.95884355 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 72.1 secs total energy = -193.71958783 Ry Harris-Foulkes estimate = -193.76757428 Ry estimated scf accuracy < 0.16288026 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 5.5 total cpu time spent up to now is 88.5 secs total energy = -193.76133586 Ry Harris-Foulkes estimate = -193.76605123 Ry estimated scf accuracy < 0.03293327 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.86E-05, avg # of iterations = 1.5 total cpu time spent up to now is 97.2 secs total energy = -193.76354951 Ry Harris-Foulkes estimate = -193.76355485 Ry estimated scf accuracy < 0.00466486 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.72E-06, avg # of iterations = 5.1 total cpu time spent up to now is 114.1 secs total energy = -193.76858533 Ry Harris-Foulkes estimate = -193.76506629 Ry estimated scf accuracy < 0.00436565 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.10E-06, avg # of iterations = 4.3 total cpu time spent up to now is 127.9 secs total energy = -193.75988461 Ry Harris-Foulkes estimate = -193.77005955 Ry estimated scf accuracy < 0.02428060 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.10E-06, avg # of iterations = 3.3 total cpu time spent up to now is 142.6 secs total energy = -193.76405762 Ry Harris-Foulkes estimate = -193.76405895 Ry estimated scf accuracy < 0.00001514 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 4.3 total cpu time spent up to now is 160.5 secs total energy = -193.76406483 Ry Harris-Foulkes estimate = -193.76407055 Ry estimated scf accuracy < 0.00001624 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 1.8 total cpu time spent up to now is 171.4 secs total energy = -193.76406693 Ry Harris-Foulkes estimate = -193.76406673 Ry estimated scf accuracy < 0.00000160 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 4.0 total cpu time spent up to now is 186.4 secs total energy = -193.76406809 Ry Harris-Foulkes estimate = -193.76406806 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 202.7 secs total energy = -193.76406801 Ry Harris-Foulkes estimate = -193.76406814 Ry estimated scf accuracy < 0.00000031 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.4 total cpu time spent up to now is 218.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5037 PWs) bands (ev): -14.1768 -14.1768 -13.6681 -13.6681 -11.4201 -11.4201 -9.8426 -9.8426 -9.7536 -9.7536 -9.5043 -9.5043 -4.5147 -4.5147 -4.2890 -4.2890 -4.2618 -4.2618 -1.1848 -1.1848 -0.8832 -0.8832 -0.6886 -0.6886 0.0839 0.0839 0.1668 0.1668 1.1260 1.1260 1.3316 1.3316 2.1608 2.1608 2.6953 2.6953 2.9706 2.9706 3.1252 3.1252 3.4901 3.4901 3.6202 3.6202 3.8825 3.8825 4.0849 4.0849 7.3419 7.3419 9.2711 9.2711 10.5765 10.5765 10.8550 10.8550 12.1560 12.1560 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 ( 5059 PWs) bands (ev): -14.1175 -14.1175 -13.7050 -13.7050 -11.3216 -11.3216 -9.8407 -9.8407 -9.7964 -9.7964 -9.7232 -9.7232 -4.7403 -4.7403 -4.6000 -4.6000 -3.6305 -3.6305 -1.1229 -1.1229 -0.7658 -0.7658 -0.4200 -0.4200 0.3030 0.3030 0.5333 0.5333 0.8410 0.8410 0.9541 0.9541 2.0944 2.0944 2.5490 2.5490 2.8986 2.8986 3.1042 3.1042 3.5014 3.5014 3.6525 3.6525 3.8323 3.8323 4.0554 4.0554 7.9524 7.9524 9.2480 9.2480 10.6938 10.6938 10.8903 10.8903 10.9592 10.9592 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 0.4289 ( 5021 PWs) bands (ev): -13.9718 -13.9718 -13.8136 -13.8136 -11.0109 -11.0109 -10.4783 -10.4783 -9.7103 -9.7103 -9.6810 -9.6810 -5.0588 -5.0588 -5.0217 -5.0217 -2.1677 -2.1677 -0.8815 -0.8815 -0.7064 -0.7064 -0.5415 -0.5415 -0.0091 -0.0091 0.2943 0.2943 0.9867 0.9867 1.1610 1.1610 2.0048 2.0048 2.1101 2.1101 2.9400 2.9400 3.0799 3.0799 3.5990 3.5990 3.7466 3.7466 3.9127 3.9127 4.0899 4.0899 8.8111 8.8111 9.1570 9.1570 9.5188 9.5188 9.5436 9.5436 11.4731 11.4732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2236-0.0000 ( 5034 PWs) bands (ev): -14.1117 -14.1114 -13.6753 -13.6747 -11.4230 -11.4212 -10.4689 -10.4583 -9.4689 -9.4577 -9.3264 -9.2997 -4.7995 -4.7975 -4.2426 -4.2365 -3.4777 -3.4604 -1.4314 -1.3548 -0.9827 -0.9587 -0.7867 -0.7527 0.1573 0.1754 0.4520 0.4966 0.9676 0.9894 1.1724 1.1928 2.1336 2.1394 2.4973 2.5052 2.7565 2.7669 3.0627 3.0819 3.3799 3.3921 3.4347 3.4386 3.8548 3.8564 4.1664 4.1713 7.9435 7.9449 9.5108 9.5353 10.6708 10.6855 10.9926 11.0075 11.5705 11.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2236 0.2144 ( 5036 PWs) bands (ev): -14.0591 -14.0588 -13.7056 -13.7050 -11.3174 -11.3161 -10.3651 -10.3566 -9.7945 -9.7856 -9.4267 -9.4045 -4.8859 -4.8810 -4.0042 -3.9955 -3.4786 -3.4724 -1.1642 -1.1281 -0.8853 -0.8566 -0.5067 -0.4940 0.0732 0.0939 0.4612 0.4724 0.8499 0.8870 1.1360 1.1626 2.0908 2.0943 2.2978 2.3008 2.7065 2.7121 3.0853 3.0902 3.3904 3.3926 3.5460 3.5492 3.8379 3.8396 4.1154 4.1166 8.3728 8.3820 9.4342 9.4535 10.2618 10.2858 10.9599 10.9652 11.2178 11.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2236 0.4289 ( 5007 PWs) bands (ev): -13.9317 -13.9312 -13.7964 -13.7958 -10.9905 -10.9900 -10.4518 -10.4482 -10.0576 -10.0541 -9.7050 -9.6947 -4.8683 -4.8620 -4.4922 -4.4855 -2.2849 -2.2666 -1.1405 -1.1149 -0.6411 -0.6151 -0.4268 -0.4133 -0.1209 -0.1000 0.4357 0.4718 0.6917 0.7164 1.1963 1.2049 2.0014 2.0054 2.0723 2.0824 2.7664 2.7755 2.9084 2.9225 3.4730 3.4749 3.6070 3.6090 3.9587 3.9645 4.0881 4.0952 9.0831 9.0974 9.2948 9.3046 9.5106 9.5219 10.0517 10.0830 11.3633 11.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4472-0.0000 ( 5044 PWs) bands (ev): -13.9780 -13.9777 -13.7083 -13.7079 -11.3960 -11.3935 -10.9734 -10.9684 -9.3510 -9.3290 -9.2322 -9.2034 -4.7288 -4.7267 -4.1289 -4.1229 -2.4882 -2.4805 -1.8524 -1.8045 -1.2212 -1.1934 -0.6270 -0.6088 0.2980 0.3165 0.4817 0.5208 0.6600 0.6866 1.0716 1.0766 2.1141 2.1236 2.1977 2.1986 2.4436 2.4511 2.8243 2.8335 3.1724 3.1793 3.6229 3.6250 3.8084 3.8090 4.1728 4.1735 9.0521 9.0609 9.9503 9.9798 10.7241 10.7568 11.0116 11.0198 11.2788 11.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4472 0.2144 ( 5034 PWs) bands (ev): -13.9417 -13.9414 -13.7232 -13.7228 -11.2685 -11.2665 -10.8619 -10.8577 -9.6540 -9.6376 -9.4669 -9.4448 -4.5763 -4.5720 -3.8524 -3.8423 -2.6610 -2.6515 -1.5063 -1.4820 -1.0289 -1.0004 -0.7327 -0.7114 0.0867 0.1071 0.2462 0.2735 0.8414 0.8646 1.2498 1.2611 1.8514 1.8529 2.1870 2.1972 2.5993 2.6066 2.8840 2.8891 3.1115 3.1145 3.6566 3.6600 3.8393 3.8423 4.1326 4.1340 9.0655 9.0792 9.7449 9.7577 9.9453 9.9661 11.1399 11.1529 11.4312 11.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4472 0.4289 ( 5016 PWs) bands (ev): -13.8569 -13.8565 -13.7732 -13.7728 -10.8979 -10.8973 -10.5678 -10.5659 -10.2376 -10.2316 -9.9781 -9.9686 -4.2001 -4.1923 -3.7337 -3.7275 -2.5454 -2.5299 -1.8003 -1.7779 -0.5400 -0.5083 -0.2434 -0.2318 0.0550 0.0862 0.3371 0.3737 0.6651 0.6986 0.9701 0.9899 1.7508 1.7550 2.0044 2.0183 2.6754 2.6803 2.7455 2.7508 3.2512 3.2546 3.5234 3.5278 3.9484 3.9509 4.0411 4.0450 9.4328 9.4595 9.7617 9.7748 9.8081 9.8228 10.6748 10.7039 11.1548 11.1671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.0000 ( 5034 PWs) bands (ev): -14.1117 -14.1114 -13.6753 -13.6747 -11.4230 -11.4212 -10.4689 -10.4583 -9.4689 -9.4577 -9.3264 -9.2997 -4.7995 -4.7975 -4.2426 -4.2365 -3.4777 -3.4604 -1.4314 -1.3548 -0.9827 -0.9587 -0.7867 -0.7527 0.1573 0.1754 0.4520 0.4966 0.9676 0.9894 1.1724 1.1928 2.1336 2.1394 2.4973 2.5052 2.7565 2.7669 3.0627 3.0819 3.3799 3.3921 3.4347 3.4386 3.8548 3.8564 4.1664 4.1713 7.9435 7.9449 9.5108 9.5353 10.6708 10.6855 10.9926 11.0075 11.5706 11.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000 0.2144 ( 5036 PWs) bands (ev): -14.0591 -14.0588 -13.7056 -13.7050 -11.3174 -11.3161 -10.3651 -10.3566 -9.7945 -9.7856 -9.4267 -9.4045 -4.8859 -4.8810 -4.0042 -3.9955 -3.4786 -3.4724 -1.1642 -1.1281 -0.8853 -0.8566 -0.5067 -0.4940 0.0732 0.0939 0.4612 0.4724 0.8499 0.8870 1.1360 1.1626 2.0908 2.0943 2.2978 2.3008 2.7065 2.7121 3.0853 3.0902 3.3904 3.3926 3.5460 3.5492 3.8379 3.8396 4.1154 4.1166 8.3728 8.3820 9.4342 9.4535 10.2618 10.2858 10.9599 10.9652 11.2178 11.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000 0.4289 ( 5007 PWs) bands (ev): -13.9317 -13.9312 -13.7964 -13.7958 -10.9905 -10.9900 -10.4518 -10.4482 -10.0576 -10.0541 -9.7050 -9.6947 -4.8683 -4.8620 -4.4922 -4.4855 -2.2849 -2.2666 -1.1405 -1.1149 -0.6411 -0.6151 -0.4268 -0.4133 -0.1209 -0.1000 0.4357 0.4718 0.6917 0.7164 1.1963 1.2049 2.0014 2.0054 2.0723 2.0824 2.7664 2.7755 2.9084 2.9225 3.4730 3.4749 3.6070 3.6090 3.9587 3.9645 4.0881 4.0952 9.0831 9.0974 9.2948 9.3046 9.5106 9.5219 10.0517 10.0830 11.3633 11.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3236-0.0000 ( 5044 PWs) bands (ev): -14.0339 -14.0333 -13.6792 -13.6791 -11.1855 -11.1805 -11.1239 -11.1198 -9.3560 -9.3334 -9.2149 -9.1855 -4.9372 -4.9353 -3.9095 -3.9021 -2.7986 -2.7769 -1.7193 -1.6500 -1.4349 -1.3844 -0.2735 -0.2589 0.1504 0.1826 0.5586 0.5718 0.5818 0.6150 1.2359 1.2914 1.9496 1.9601 2.2154 2.2249 2.4699 2.4715 2.9557 2.9759 3.2668 3.2702 3.5138 3.5149 3.9099 3.9106 4.1112 4.1150 8.6862 8.6928 10.0691 10.0832 10.7508 10.7714 10.8482 10.8621 11.3633 11.3887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3236 0.2144 ( 5033 PWs) bands (ev): -13.9905 -13.9899 -13.7035 -13.7033 -11.0419 -11.0383 -11.0227 -11.0196 -9.6377 -9.6210 -9.4717 -9.4495 -4.8007 -4.7998 -3.4809 -3.4766 -3.1016 -3.0889 -1.2924 -1.2329 -1.1935 -1.1469 -0.4980 -0.4950 -0.1861 -0.1852 0.3889 0.3892 0.8105 0.8159 1.4751 1.4929 1.7895 1.7934 2.1092 2.1107 2.6203 2.6280 2.9456 2.9532 3.3871 3.3893 3.5178 3.5186 3.8470 3.8474 4.0888 4.0905 8.8097 8.8150 9.6949 9.7039 9.9112 9.9117 11.2810 11.3102 11.4798 11.5026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3236 0.4289 ( 5009 PWs) bands (ev): -13.8861 -13.8855 -13.7764 -13.7760 -10.7123 -10.7118 -10.6329 -10.6317 -10.2072 -10.2001 -10.0481 -10.0381 -4.3872 -4.3837 -3.7511 -3.7506 -2.5621 -2.5411 -1.5585 -1.5364 -0.5598 -0.5472 -0.4132 -0.3565 -0.1545 -0.1495 0.4526 0.4893 0.5844 0.6184 1.3309 1.3589 1.6710 1.6728 1.8840 1.8854 2.7441 2.7526 2.8752 2.8867 3.5405 3.5425 3.6707 3.6776 3.6798 3.6817 3.9511 3.9562 9.3049 9.3192 9.5209 9.5288 9.6803 9.7086 10.7069 10.7496 11.1561 11.1614 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 0.5472-0.0000 ( 5037 PWs) bands (ev): -13.9185 -13.9179 -13.7009 -13.7008 -11.6889 -11.6866 -10.7785 -10.7709 -9.3513 -9.3292 -9.2650 -9.2362 -4.8336 -4.8312 -3.7352 -3.7328 -2.1390 -2.1259 -1.8475 -1.8206 -1.5413 -1.5155 -0.8710 -0.8531 0.0922 0.1358 0.1942 0.2039 1.0086 1.0334 1.5277 1.5596 1.8566 1.8648 2.0869 2.1095 2.3893 2.3926 2.8382 2.8500 3.0776 3.0803 3.6561 3.6603 3.8687 3.8722 4.0955 4.0961 9.4950 9.5050 9.9164 9.9242 10.7448 10.7727 10.9706 11.0073 11.0917 11.0999 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 0.5472 0.2144 ( 5020 PWs) bands (ev): -13.8893 -13.8888 -13.7131 -13.7130 -11.5367 -11.5353 -10.6811 -10.6751 -9.7008 -9.6843 -9.4725 -9.4503 -4.4851 -4.4792 -3.6433 -3.6335 -2.3472 -2.3342 -1.6255 -1.6039 -1.3034 -1.2799 -1.1234 -1.1025 0.2244 0.2440 0.4549 0.4664 0.7205 0.7306 1.5522 1.5566 1.7143 1.7321 2.0625 2.0820 2.5723 2.5768 2.8069 2.8138 3.1427 3.1464 3.6442 3.6469 3.8573 3.8592 4.0308 4.0335 9.2984 9.3073 9.6644 9.6841 10.0790 10.0952 11.0150 11.0437 11.5263 11.5439 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 0.5472 0.4289 ( 5022 PWs) bands (ev): -13.8212 -13.8207 -13.7538 -13.7534 -11.0967 -11.0950 -10.4824 -10.4771 -10.3207 -10.3163 -9.9279 -9.9185 -3.8154 -3.8091 -3.3883 -3.3779 -2.7692 -2.7631 -2.3334 -2.3226 -0.5148 -0.4963 -0.2510 -0.2055 0.2090 0.2399 0.4738 0.4891 0.5718 0.6071 1.1708 1.2106 1.5678 1.5783 1.8598 1.8719 2.7284 2.7354 2.7959 2.8006 3.2950 3.3020 3.5461 3.5518 3.7803 3.7833 3.8689 3.8740 9.3967 9.4128 9.8670 9.8858 10.0226 10.0583 10.8250 10.8522 11.1499 11.1773 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 ( 5029 PWs) bands (ev): -13.9481 -13.9479 -13.6943 -13.6934 -11.8346 -11.8334 -10.3267 -10.3141 -9.4976 -9.4879 -9.3386 -9.3124 -4.7944 -4.7902 -3.8787 -3.8667 -2.7866 -2.7643 -1.6200 -1.5467 -1.1252 -1.0969 -0.9715 -0.9335 -0.1513 -0.1175 -0.0039 0.0126 1.4494 1.4871 1.5076 1.5411 1.9678 1.9837 2.1952 2.2005 2.4907 2.5057 2.9104 2.9243 3.0987 3.1097 3.6809 3.6828 3.8042 3.8079 4.2084 4.2138 8.7507 8.7561 9.6079 9.6490 10.7705 10.7833 11.0940 11.1023 11.2396 11.2526 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 0.2144 ( 5024 PWs) bands (ev): -13.9136 -13.9133 -13.7088 -13.7079 -11.6962 -11.6955 -10.2568 -10.2464 -9.8576 -9.8478 -9.4376 -9.4150 -4.4815 -4.4737 -3.9028 -3.8898 -3.0479 -3.0322 -1.4616 -1.4362 -1.0265 -1.0175 -0.6407 -0.6139 -0.0471 -0.0341 0.3187 0.3443 1.0329 1.0462 1.5142 1.5364 1.8267 1.8344 2.1831 2.1920 2.5206 2.5285 2.9095 2.9133 3.1018 3.1074 3.5903 3.5925 3.8786 3.8821 4.1271 4.1282 9.0587 9.0711 9.6174 9.6506 10.1964 10.2228 10.8984 10.9176 11.3566 11.3782 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 0.4289 ( 5017 PWs) bands (ev): -13.8339 -13.8333 -13.7560 -13.7552 -11.2834 -11.2824 -10.6370 -10.6332 -9.9795 -9.9750 -9.6858 -9.6756 -4.3189 -4.3070 -3.9996 -3.9862 -2.6462 -2.6296 -1.8173 -1.8012 -0.5500 -0.5226 -0.0421 -0.0030 0.2641 0.2948 0.4003 0.4184 0.7289 0.7336 0.9015 0.9375 1.8650 1.8753 2.1042 2.1161 2.6624 2.6676 2.7456 2.7482 3.2037 3.2073 3.4043 3.4074 3.9656 3.9709 4.0392 4.0436 9.2435 9.2462 9.6612 9.6695 9.9458 9.9708 10.3244 10.3554 11.2462 11.2709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1236-0.0000 ( 5029 PWs) bands (ev): -14.0717 -14.0715 -13.6750 -13.6738 -11.6892 -11.6886 -9.8184 -9.8150 -9.7458 -9.7395 -9.5004 -9.4869 -4.7089 -4.7050 -4.0660 -4.0547 -3.6684 -3.6543 -1.3230 -1.2936 -0.8614 -0.8429 -0.6063 -0.5957 -0.3005 -0.2627 -0.1807 -0.1711 1.3886 1.3920 1.5487 1.5692 2.1591 2.1618 2.3393 2.3550 2.9558 2.9604 3.0564 3.0612 3.0848 3.0885 3.6963 3.6965 3.8267 3.8268 4.1543 4.1561 7.9715 7.9726 9.2560 9.2888 10.7743 10.7817 11.0039 11.0084 11.5788 11.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1236 0.2144 ( 5021 PWs) bands (ev): -14.0223 -14.0219 -13.7014 -13.7004 -11.5708 -11.5706 -9.9373 -9.9338 -9.7791 -9.7773 -9.6540 -9.6456 -4.5406 -4.5358 -4.3308 -4.3218 -3.5300 -3.5183 -1.2922 -1.2783 -0.5974 -0.5955 -0.5024 -0.4968 -0.0575 -0.0395 0.2543 0.2698 1.1119 1.1166 1.2145 1.2295 2.1768 2.1825 2.2423 2.2503 2.7833 2.7893 3.0113 3.0172 3.1727 3.1757 3.5567 3.5581 3.9571 3.9582 4.0830 4.0852 8.5098 8.5127 9.3045 9.3310 10.7168 10.7348 10.7836 10.7892 11.0856 11.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1236 0.4289 ( 5004 PWs) bands (ev): -13.9042 -13.9035 -13.7818 -13.7808 -11.2078 -11.2071 -10.6107 -10.6095 -9.7028 -9.7008 -9.6601 -9.6574 -4.7450 -4.7394 -4.7063 -4.7000 -2.3560 -2.3441 -1.3730 -1.3659 -0.5518 -0.5304 -0.3239 -0.3004 0.2412 0.2503 0.4934 0.5180 0.7334 0.7551 0.9286 0.9287 2.1489 2.1562 2.1764 2.1876 2.7735 2.7817 2.8876 2.8948 3.2513 3.2521 3.3975 3.4003 4.1012 4.1034 4.1208 4.1236 9.1713 9.1748 9.2060 9.2112 9.6868 9.6977 9.8351 9.8661 11.5330 11.5448 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 0.2000-0.0000 ( 5044 PWs) bands (ev): -13.9780 -13.9777 -13.7083 -13.7079 -11.3960 -11.3935 -10.9734 -10.9684 -9.3510 -9.3290 -9.2322 -9.2034 -4.7288 -4.7267 -4.1289 -4.1229 -2.4882 -2.4805 -1.8524 -1.8045 -1.2212 -1.1934 -0.6270 -0.6088 0.2980 0.3165 0.4817 0.5208 0.6600 0.6866 1.0716 1.0766 2.1141 2.1236 2.1977 2.1986 2.4436 2.4511 2.8243 2.8335 3.1724 3.1793 3.6229 3.6250 3.8084 3.8090 4.1728 4.1735 9.0521 9.0609 9.9503 9.9798 10.7241 10.7568 11.0116 11.0198 11.2788 11.3216 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 0.2000 0.2144 ( 5034 PWs) bands (ev): -13.9417 -13.9414 -13.7232 -13.7228 -11.2685 -11.2665 -10.8619 -10.8577 -9.6540 -9.6376 -9.4669 -9.4448 -4.5763 -4.5720 -3.8524 -3.8423 -2.6610 -2.6515 -1.5063 -1.4820 -1.0289 -1.0004 -0.7327 -0.7114 0.0867 0.1071 0.2462 0.2735 0.8414 0.8646 1.2498 1.2611 1.8514 1.8529 2.1870 2.1972 2.5993 2.6066 2.8840 2.8891 3.1115 3.1145 3.6566 3.6600 3.8393 3.8423 4.1326 4.1340 9.0655 9.0792 9.7449 9.7577 9.9453 9.9661 11.1399 11.1529 11.4312 11.4438 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 0.2000 0.4289 ( 5016 PWs) bands (ev): -13.8569 -13.8565 -13.7732 -13.7728 -10.8979 -10.8973 -10.5678 -10.5659 -10.2376 -10.2316 -9.9781 -9.9686 -4.2001 -4.1923 -3.7337 -3.7275 -2.5454 -2.5299 -1.8003 -1.7779 -0.5400 -0.5083 -0.2434 -0.2318 0.0550 0.0862 0.3371 0.3737 0.6651 0.6986 0.9701 0.9899 1.7508 1.7550 2.0044 2.0183 2.6754 2.6803 2.7455 2.7508 3.2512 3.2546 3.5234 3.5278 3.9484 3.9509 4.0411 4.0450 9.4328 9.4595 9.7617 9.7748 9.8081 9.8228 10.6748 10.7039 11.1548 11.1670 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 0.4236-0.0000 ( 5037 PWs) bands (ev): -13.9185 -13.9179 -13.7009 -13.7008 -11.6889 -11.6866 -10.7785 -10.7709 -9.3513 -9.3292 -9.2650 -9.2362 -4.8336 -4.8312 -3.7352 -3.7328 -2.1390 -2.1259 -1.8475 -1.8206 -1.5413 -1.5155 -0.8710 -0.8531 0.0922 0.1358 0.1942 0.2039 1.0086 1.0334 1.5277 1.5596 1.8566 1.8648 2.0869 2.1095 2.3893 2.3926 2.8382 2.8500 3.0776 3.0803 3.6561 3.6603 3.8687 3.8722 4.0955 4.0961 9.4950 9.5050 9.9164 9.9242 10.7448 10.7727 10.9706 11.0074 11.0917 11.0999 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 0.4236 0.2144 ( 5020 PWs) bands (ev): -13.8893 -13.8888 -13.7131 -13.7130 -11.5367 -11.5353 -10.6811 -10.6751 -9.7008 -9.6843 -9.4725 -9.4503 -4.4851 -4.4792 -3.6433 -3.6335 -2.3472 -2.3342 -1.6255 -1.6039 -1.3034 -1.2799 -1.1234 -1.1025 0.2244 0.2440 0.4549 0.4664 0.7205 0.7306 1.5522 1.5566 1.7143 1.7321 2.0625 2.0820 2.5723 2.5768 2.8069 2.8138 3.1427 3.1464 3.6442 3.6469 3.8573 3.8592 4.0308 4.0335 9.2984 9.3073 9.6644 9.6841 10.0790 10.0952 11.0150 11.0437 11.5263 11.5439 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 0.4236 0.4289 ( 5022 PWs) bands (ev): -13.8212 -13.8207 -13.7538 -13.7534 -11.0967 -11.0950 -10.4824 -10.4771 -10.3207 -10.3163 -9.9279 -9.9185 -3.8154 -3.8091 -3.3883 -3.3779 -2.7692 -2.7631 -2.3334 -2.3226 -0.5148 -0.4963 -0.2510 -0.2055 0.2090 0.2399 0.4738 0.4891 0.5718 0.6071 1.1708 1.2106 1.5678 1.5783 1.8598 1.8719 2.7284 2.7354 2.7959 2.8006 3.2950 3.3020 3.5461 3.5518 3.7803 3.7833 3.8689 3.8740 9.3967 9.4128 9.8670 9.8858 10.0226 10.0583 10.8250 10.8522 11.1499 11.1773 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 0.6472-0.0000 ( 4998 PWs) bands (ev): -13.8337 -13.8332 -13.6902 -13.6901 -12.0934 -12.0926 -10.2440 -10.2305 -9.5180 -9.5061 -9.3589 -9.3305 -4.8785 -4.8778 -3.3483 -3.3460 -2.0782 -2.0561 -1.6845 -1.6572 -1.6447 -1.5960 -1.3535 -1.3279 -0.5287 -0.4681 0.2357 0.2409 1.4754 1.4810 1.7707 1.8055 2.0166 2.0313 2.1440 2.2007 2.2415 2.2464 2.7372 2.7530 2.9111 2.9123 3.6308 3.6352 3.9492 3.9501 4.2582 4.2633 9.2672 9.2761 10.0541 10.0674 10.1986 10.2064 11.0905 11.0979 11.3678 11.4313 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 0.6472 0.2144 ( 5004 PWs) bands (ev): -13.8146 -13.8141 -13.6984 -13.6984 -11.9294 -11.9291 -10.1696 -10.1586 -9.9273 -9.9187 -9.4503 -9.4275 -4.3420 -4.3380 -3.6066 -3.6000 -2.6089 -2.6078 -1.8327 -1.8286 -1.1459 -1.1127 -1.0259 -0.9734 -0.0426 -0.0107 0.3542 0.3618 1.3781 1.3951 1.4940 1.4985 1.9070 1.9153 1.9899 2.0007 2.3982 2.4002 2.6859 2.6927 3.0173 3.0186 3.6322 3.6350 3.8823 3.8842 4.1410 4.1432 9.5150 9.5281 9.7457 9.7659 10.3338 10.3538 10.4391 10.4463 11.5017 11.5131 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 0.6472 0.4289 ( 5018 PWs) bands (ev): -13.7699 -13.7696 -13.7255 -13.7253 -11.4537 -11.4526 -10.7274 -10.7234 -9.9604 -9.9574 -9.6850 -9.6753 -3.7038 -3.7031 -3.3383 -3.3319 -3.2780 -3.2710 -2.3685 -2.3659 -0.4695 -0.4563 -0.0522 -0.0194 0.3156 0.3158 0.4512 0.4704 0.8017 0.8220 1.3473 1.3950 1.5596 1.5606 1.8019 1.8053 2.6684 2.6713 2.7217 2.7220 3.1547 3.1554 3.4446 3.4454 3.8227 3.8276 3.9302 3.9334 9.2892 9.2914 9.7992 9.8194 10.2534 10.2827 10.6372 10.6656 10.9869 10.9899 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 = 0.4000-0.2472-0.0000 ( 5016 PWs) bands (ev): -13.8550 -13.8548 -13.6850 -13.6844 -12.1324 -12.1322 -9.7972 -9.7956 -9.6727 -9.6615 -9.5498 -9.5342 -4.8805 -4.8777 -3.1021 -3.0898 -3.0736 -3.0576 -1.4981 -1.4494 -1.1212 -1.0927 -0.9939 -0.9408 -0.8931 -0.8690 -0.0165 -0.0135 1.5108 1.5167 1.9860 1.9942 2.0619 2.0649 2.1539 2.1540 2.3369 2.3447 2.7370 2.7398 2.9695 2.9717 3.5285 3.5287 4.1757 4.1758 4.2507 4.2517 8.8302 8.8311 9.6424 9.6762 10.5163 10.5335 11.2129 11.2191 11.3809 11.3809 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 = 0.4000-0.2472 0.2144 ( 5021 PWs) bands (ev): -13.8318 -13.8315 -13.6948 -13.6941 -11.9757 -11.9756 -10.0005 -9.9993 -9.7679 -9.7668 -9.6285 -9.6242 -4.3510 -4.3495 -3.4782 -3.4681 -3.4238 -3.4124 -1.5874 -1.5725 -0.8947 -0.8907 -0.4695 -0.4587 -0.3785 -0.3769 0.1300 0.1330 1.4994 1.5185 1.6952 1.7148 1.7444 1.7485 2.1003 2.1004 2.3807 2.3848 2.6879 2.6901 3.0062 3.0079 3.5186 3.5194 4.1107 4.1114 4.1382 4.1387 9.3278 9.3296 9.7090 9.7358 10.4179 10.4198 10.5363 10.5384 11.2492 11.2661 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 = 0.4000-0.2472 0.4289 ( 5023 PWs) bands (ev): -13.7785 -13.7780 -13.7265 -13.7258 -11.5144 -11.5138 -10.7976 -10.7967 -9.7038 -9.7027 -9.6507 -9.6494 -4.0625 -4.0591 -3.9656 -3.9603 -2.9166 -2.9101 -2.0057 -2.0057 -0.4503 -0.4335 0.1190 0.1499 0.2570 0.2681 0.4057 0.4386 0.8021 0.8141 1.1704 1.1784 1.8136 1.8157 1.9768 1.9777 2.6223 2.6239 2.6772 2.6781 3.0631 3.0632 3.3190 3.3231 4.0105 4.0117 4.0597 4.0604 9.3569 9.3597 9.4291 9.4332 10.2714 10.2904 10.3367 10.3810 11.2497 11.2965 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 = 0.4000-0.0236-0.0000 ( 5029 PWs) bands (ev): -13.9481 -13.9479 -13.6943 -13.6934 -11.8346 -11.8334 -10.3267 -10.3141 -9.4976 -9.4879 -9.3386 -9.3124 -4.7944 -4.7902 -3.8787 -3.8667 -2.7866 -2.7643 -1.6200 -1.5467 -1.1252 -1.0969 -0.9715 -0.9335 -0.1513 -0.1175 -0.0039 0.0126 1.4494 1.4871 1.5076 1.5411 1.9678 1.9837 2.1952 2.2005 2.4907 2.5057 2.9104 2.9243 3.0987 3.1097 3.6809 3.6828 3.8042 3.8079 4.2084 4.2138 8.7507 8.7561 9.6079 9.6490 10.7705 10.7833 11.0940 11.1023 11.2396 11.2526 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 = 0.4000-0.0236 0.2144 ( 5024 PWs) bands (ev): -13.9136 -13.9133 -13.7088 -13.7079 -11.6962 -11.6955 -10.2568 -10.2464 -9.8576 -9.8478 -9.4376 -9.4150 -4.4815 -4.4737 -3.9028 -3.8898 -3.0479 -3.0322 -1.4616 -1.4362 -1.0265 -1.0175 -0.6407 -0.6139 -0.0471 -0.0341 0.3187 0.3443 1.0329 1.0462 1.5142 1.5364 1.8267 1.8344 2.1831 2.1920 2.5206 2.5285 2.9095 2.9133 3.1018 3.1074 3.5903 3.5925 3.8786 3.8821 4.1271 4.1282 9.0587 9.0711 9.6174 9.6506 10.1964 10.2228 10.8984 10.9176 11.3566 11.3782 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 = 0.4000-0.0236 0.4289 ( 5017 PWs) bands (ev): -13.8339 -13.8333 -13.7560 -13.7552 -11.2834 -11.2824 -10.6370 -10.6332 -9.9795 -9.9750 -9.6858 -9.6756 -4.3189 -4.3070 -3.9996 -3.9862 -2.6462 -2.6296 -1.8173 -1.8012 -0.5500 -0.5226 -0.0421 -0.0030 0.2641 0.2948 0.4003 0.4184 0.7289 0.7336 0.9015 0.9375 1.8650 1.8753 2.1042 2.1161 2.6624 2.6676 2.7456 2.7482 3.2037 3.2073 3.4043 3.4074 3.9656 3.9709 4.0392 4.0436 9.2435 9.2462 9.6612 9.6695 9.9458 9.9708 10.3244 10.3554 11.2462 11.2709 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 5.5864 ev ! total energy = -193.76406809 Ry Harris-Foulkes estimate = -193.76406808 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.64074916 Ry hartree contribution = 56.11169113 Ry xc contribution = -64.96123174 Ry ewald contribution = -124.27377832 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ge2N2O.save init_run : 7.02s CPU 20.53s WALL ( 1 calls) electrons : 164.80s CPU 172.62s WALL ( 1 calls) Called by init_run: wfcinit : 3.89s CPU 5.95s WALL ( 1 calls) potinit : 0.37s CPU 1.74s WALL ( 1 calls) Called by electrons: c_bands : 146.65s CPU 151.27s WALL ( 12 calls) sum_band : 15.75s CPU 16.86s WALL ( 12 calls) v_of_rho : 0.28s CPU 1.20s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.26s CPU 0.81s WALL ( 13 calls) newd : 1.34s CPU 1.48s WALL ( 13 calls) mix_rho : 0.59s CPU 1.63s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.35s WALL ( 975 calls) cegterg : 143.51s CPU 147.93s WALL ( 468 calls) Called by sum_band: sum_band:bec : 0.86s CPU 1.03s WALL ( 468 calls) addusdens : 0.46s CPU 0.54s WALL ( 12 calls) Called by *egterg: h_psi : 69.88s CPU 73.59s WALL ( 2145 calls) s_psi : 5.73s CPU 5.77s WALL ( 2145 calls) g_psi : 0.17s CPU 0.17s WALL ( 1638 calls) cdiaghg : 44.27s CPU 44.62s WALL ( 2106 calls) cegterg:over : 12.13s CPU 11.68s WALL ( 1638 calls) cegterg:upda : 2.65s CPU 3.26s WALL ( 1638 calls) cegterg:last : 1.12s CPU 1.28s WALL ( 468 calls) Called by h_psi: h_psi:vloc : 54.57s CPU 55.75s WALL ( 2145 calls) h_psi:vnl : 15.19s CPU 17.61s WALL ( 2145 calls) add_vuspsi : 4.40s CPU 5.73s WALL ( 2145 calls) General routines calbec : 14.16s CPU 15.07s WALL ( 2613 calls) fft : 1.35s CPU 2.60s WALL ( 387 calls) ffts : 0.03s CPU 0.04s WALL ( 100 calls) fftw : 60.10s CPU 61.11s WALL ( 379960 calls) interpolate : 0.17s CPU 0.19s WALL ( 100 calls) Parallel routines fft_scatter : 38.68s CPU 39.95s WALL ( 380447 calls) PWSCF : 3m 1.76s CPU 3m57.96s WALL This run was terminated on: 15:14:19 26Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=