Program PWSCF v.5.1.1 starts on 24Nov2015 at 17: 8:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 26 7 1598 697 109 Max 48 27 8 1602 715 114 Sum 2215 1287 379 76767 33929 5403 bravais-lattice index = 14 lattice parameter (alat) = 9.7943 a.u. unit-cell volume = 779.9339 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.794261 celldm(2)= 1.000000 celldm(3)= 0.929017 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.448962 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.448962 0.893551 0.000000 ) a(3) = ( 0.000000 0.000000 0.929017 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.502447 -0.000000 ) b(2) = ( 0.000000 1.119130 -0.000000 ) b(3) = ( 0.000000 0.000000 1.076407 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4645083 ) 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 0.2152814), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4305628), wk = 0.0160000 k( 4) = ( 0.0000000 0.2238261 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2238261 0.2152814), wk = 0.0320000 k( 6) = ( 0.0000000 0.2238261 0.4305628), wk = 0.0320000 k( 7) = ( 0.0000000 0.4476521 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4476521 0.2152814), wk = 0.0320000 k( 9) = ( 0.0000000 0.4476521 0.4305628), wk = 0.0320000 k( 10) = ( 0.2000000 0.1004893 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1004893 0.2152814), wk = 0.0320000 k( 12) = ( 0.2000000 0.1004893 0.4305628), wk = 0.0320000 k( 13) = ( 0.2000000 0.3243154 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3243154 0.2152814), wk = 0.0320000 k( 15) = ( 0.2000000 0.3243154 0.4305628), wk = 0.0320000 k( 16) = ( 0.2000000 0.5481414 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5481414 0.2152814), wk = 0.0320000 k( 18) = ( 0.2000000 0.5481414 0.4305628), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471628 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471628 0.2152814), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471628 0.4305628), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1233367 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1233367 0.2152814), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1233367 0.4305628), wk = 0.0320000 k( 25) = ( 0.4000000 0.2009786 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2009786 0.2152814), wk = 0.0320000 k( 27) = ( 0.4000000 0.2009786 0.4305628), wk = 0.0320000 k( 28) = ( 0.4000000 0.4248047 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4248047 0.2152814), wk = 0.0320000 k( 30) = ( 0.4000000 0.4248047 0.4305628), wk = 0.0320000 k( 31) = ( 0.4000000 0.6486308 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6486308 0.2152814), wk = 0.0320000 k( 33) = ( 0.4000000 0.6486308 0.4305628), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2466735 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2466735 0.2152814), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2466735 0.4305628), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0228474 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0228474 0.2152814), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0228474 0.4305628), 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: 76767 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 33929 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 194, 58) NL pseudopotentials 0.33 Mb ( 97, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1602) G-vector shells 0.01 Mb ( 824) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 194, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99776, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 42.7 secs per-process dynamical memory: 48.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 64.1 secs total energy = -192.94413471 Ry Harris-Foulkes estimate = -194.07762095 Ry estimated scf accuracy < 2.88730601 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.02E-03, avg # of iterations = 2.0 total cpu time spent up to now is 74.7 secs total energy = -193.06070239 Ry Harris-Foulkes estimate = -193.20993612 Ry estimated scf accuracy < 0.36839904 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-04, avg # of iterations = 4.8 total cpu time spent up to now is 93.6 secs total energy = -193.20852863 Ry Harris-Foulkes estimate = -193.23146052 Ry estimated scf accuracy < 0.10925070 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.0 total cpu time spent up to now is 103.6 secs total energy = -193.18308083 Ry Harris-Foulkes estimate = -193.21108754 Ry estimated scf accuracy < 0.05610327 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 4.4 total cpu time spent up to now is 123.1 secs total energy = -193.19798765 Ry Harris-Foulkes estimate = -193.24896124 Ry estimated scf accuracy < 0.13945361 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 3.7 total cpu time spent up to now is 136.4 secs total energy = -193.20901350 Ry Harris-Foulkes estimate = -193.21213546 Ry estimated scf accuracy < 0.01067365 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 2.0 total cpu time spent up to now is 146.6 secs total energy = -193.20917355 Ry Harris-Foulkes estimate = -193.21002688 Ry estimated scf accuracy < 0.00313422 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-06, avg # of iterations = 4.2 total cpu time spent up to now is 162.6 secs total energy = -193.21009687 Ry Harris-Foulkes estimate = -193.21011502 Ry estimated scf accuracy < 0.00003161 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 4.1 total cpu time spent up to now is 181.6 secs total energy = -193.21011794 Ry Harris-Foulkes estimate = -193.21013874 Ry estimated scf accuracy < 0.00006305 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 3.8 total cpu time spent up to now is 193.8 secs total energy = -193.21012183 Ry Harris-Foulkes estimate = -193.21012377 Ry estimated scf accuracy < 0.00000651 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 206.9 secs total energy = -193.21012440 Ry Harris-Foulkes estimate = -193.21012445 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 3.7 total cpu time spent up to now is 224.4 secs total energy = -193.21012433 Ry Harris-Foulkes estimate = -193.21012465 Ry estimated scf accuracy < 0.00000042 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 4.0 total cpu time spent up to now is 244.0 secs total energy = -193.21012459 Ry Harris-Foulkes estimate = -193.21012471 Ry estimated scf accuracy < 0.00000063 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 3.2 total cpu time spent up to now is 255.9 secs total energy = -193.21012451 Ry Harris-Foulkes estimate = -193.21012461 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 269.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4271 PWs) bands (ev): -13.4617 -13.4617 -12.8094 -12.8094 -10.7248 -10.7248 -9.1813 -9.1813 -8.8467 -8.8467 -8.8396 -8.8396 -3.2090 -3.2090 -3.1869 -3.1869 -2.8307 -2.8307 -0.5695 -0.5695 -0.0577 -0.0577 0.1054 0.1054 0.4922 0.4922 1.2356 1.2356 1.6076 1.6076 2.4228 2.4228 3.0263 3.0263 3.5331 3.5331 3.7433 3.7433 3.9238 3.9238 4.0402 4.0402 4.5484 4.5484 4.7317 4.7317 5.5221 5.5221 11.0005 11.0005 12.2282 12.2282 12.2573 12.2573 13.2334 13.2334 13.8679 13.8679 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 0.2153 ( 4254 PWs) bands (ev): -13.3872 -13.3872 -12.8577 -12.8577 -10.6266 -10.6266 -9.1652 -9.1652 -9.1153 -9.1153 -8.8318 -8.8318 -3.4966 -3.4966 -3.4433 -3.4433 -2.2089 -2.2089 -0.5843 -0.5843 0.0429 0.0429 0.1666 0.1666 0.8677 0.8677 1.3566 1.3566 1.6848 1.6848 2.1784 2.1784 2.9965 2.9965 3.5085 3.5085 3.6122 3.6122 3.7826 3.7826 3.9066 3.9066 4.4573 4.4573 4.9173 4.9173 5.5259 5.5259 11.5035 11.5035 12.2012 12.2012 12.7834 12.7834 12.9681 12.9681 13.2008 13.2008 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 0.4306 ( 4226 PWs) bands (ev): -13.2023 -13.2023 -12.9989 -12.9989 -10.3171 -10.3171 -9.7886 -9.7886 -8.9678 -8.9678 -8.8545 -8.8545 -3.8691 -3.8691 -3.8208 -3.8208 -0.7461 -0.7461 -0.4151 -0.4151 -0.0931 -0.0931 0.2717 0.2717 0.8962 0.8962 1.1459 1.1459 1.7685 1.7685 2.1497 2.1497 2.8794 2.8794 2.9270 2.9270 3.7274 3.7274 3.8480 3.8480 3.9972 3.9972 4.2756 4.2756 5.2883 5.2883 5.5134 5.5134 11.6948 11.6948 11.9038 11.9038 12.1951 12.1951 12.2982 12.2982 12.9733 12.9733 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 ( 4242 PWs) bands (ev): -13.3842 -13.3841 -12.8165 -12.8162 -10.7298 -10.7296 -9.7217 -9.7190 -8.7993 -8.7956 -8.5382 -8.5301 -3.3819 -3.3802 -2.8073 -2.8057 -2.3776 -2.3753 -0.7455 -0.7369 -0.1827 -0.1783 0.0031 0.0034 0.5213 0.5241 1.5096 1.5161 1.6572 1.6679 2.2489 2.2551 2.9752 2.9843 3.3221 3.3271 3.5012 3.5075 3.7391 3.7449 3.9522 3.9606 4.5318 4.5328 4.7941 4.7962 5.4150 5.4184 11.5050 11.5059 12.1558 12.1600 12.5573 12.5612 13.3430 13.3459 13.5855 13.5857 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 0.2153 ( 4239 PWs) bands (ev): -13.3173 -13.3172 -12.8569 -12.8566 -10.6236 -10.6235 -9.6132 -9.6112 -9.1112 -9.1083 -8.6404 -8.6337 -3.5428 -3.5405 -2.8220 -2.8195 -2.0791 -2.0781 -0.5698 -0.5663 -0.1051 -0.1002 0.2519 0.2540 0.5866 0.5911 1.2238 1.2267 1.9311 1.9364 2.1208 2.1226 2.9204 2.9244 3.2009 3.2055 3.4700 3.4750 3.7536 3.7620 3.8577 3.8677 4.4305 4.4318 4.9261 4.9284 5.4122 5.4146 11.9127 11.9134 12.1700 12.1747 12.4880 12.4900 13.0068 13.0118 13.2137 13.2172 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 0.4306 ( 4247 PWs) bands (ev): -13.1535 -13.1533 -12.9769 -12.9767 -10.2953 -10.2948 -9.7535 -9.7521 -9.2991 -9.2983 -8.9293 -8.9259 -3.6181 -3.6162 -3.3048 -3.3031 -0.8372 -0.8326 -0.3881 -0.3860 -0.0187 -0.0147 0.3125 0.3146 0.6945 0.6958 1.2346 1.2422 1.5085 1.5130 2.1114 2.1127 2.7826 2.7861 2.9139 2.9199 3.5873 3.5914 3.6939 3.7003 3.9836 3.9889 4.2393 4.2413 5.2020 5.2036 5.3857 5.3861 11.7257 11.7290 12.1195 12.1221 12.3447 12.3498 12.5688 12.5730 13.0075 13.0082 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 0.4477-0.0000 ( 4256 PWs) bands (ev): -13.2267 -13.2267 -12.8509 -12.8507 -10.7087 -10.7084 -10.2529 -10.2519 -8.6589 -8.6520 -8.5022 -8.4935 -3.0801 -3.0786 -2.5463 -2.5441 -1.6010 -1.5997 -1.2458 -1.2365 -0.5278 -0.5234 0.2418 0.2434 0.7912 0.7950 1.2049 1.2134 1.8022 1.8034 2.1074 2.1105 2.7886 2.7913 2.9204 2.9300 3.3808 3.3879 3.5605 3.5672 3.8513 3.8608 4.3868 4.3884 4.8817 4.8844 5.2400 5.2433 12.4362 12.4411 12.5793 12.5839 12.7022 12.7120 13.1413 13.1446 13.8395 13.8416 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 0.4477 0.2153 ( 4244 PWs) bands (ev): -13.1783 -13.1782 -12.8732 -12.8731 -10.5770 -10.5768 -10.1382 -10.1373 -8.9507 -8.9454 -8.7300 -8.7230 -3.0673 -3.0653 -2.3995 -2.3971 -1.5568 -1.5564 -0.8279 -0.8242 -0.2923 -0.2876 0.2026 0.2059 0.6916 0.6929 0.9273 0.9301 1.7645 1.7656 2.1498 2.1513 2.5499 2.5505 3.0041 3.0083 3.4626 3.4654 3.6904 3.6935 3.7614 3.7644 4.3850 4.3857 4.9184 4.9205 5.2115 5.2141 12.1443 12.1474 12.3042 12.3059 12.6672 12.6681 13.1802 13.1851 13.6972 13.6989 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 0.4477 0.4306 ( 4246 PWs) bands (ev): -13.0632 -13.0631 -12.9461 -12.9459 -10.1956 -10.1950 -9.8369 -9.8364 -9.5286 -9.5265 -9.2410 -9.2376 -2.8826 -2.8808 -2.5217 -2.5200 -1.1452 -1.1416 -0.6293 -0.6256 0.1074 0.1123 0.3772 0.3791 0.7430 0.7515 1.0515 1.0593 1.4331 1.4400 1.8006 1.8053 2.5176 2.5185 2.8039 2.8067 3.4904 3.4914 3.5220 3.5250 3.9896 3.9928 4.2745 4.2753 5.0175 5.0188 5.1325 5.1333 12.0908 12.0972 12.3384 12.3430 12.7350 12.7389 13.0356 13.0411 13.3293 13.3306 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 0.1005-0.0000 ( 4242 PWs) bands (ev): -13.3842 -13.3841 -12.8165 -12.8162 -10.7298 -10.7296 -9.7217 -9.7190 -8.7993 -8.7956 -8.5382 -8.5301 -3.3819 -3.3802 -2.8073 -2.8057 -2.3776 -2.3753 -0.7455 -0.7369 -0.1827 -0.1783 0.0031 0.0034 0.5213 0.5241 1.5096 1.5161 1.6572 1.6679 2.2489 2.2551 2.9752 2.9843 3.3221 3.3271 3.5012 3.5075 3.7391 3.7449 3.9522 3.9606 4.5318 4.5328 4.7941 4.7962 5.4150 5.4184 11.5050 11.5059 12.1558 12.1600 12.5573 12.5612 13.3430 13.3459 13.5855 13.5857 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 0.1005 0.2153 ( 4239 PWs) bands (ev): -13.3173 -13.3172 -12.8569 -12.8566 -10.6236 -10.6235 -9.6132 -9.6112 -9.1112 -9.1083 -8.6404 -8.6337 -3.5428 -3.5405 -2.8220 -2.8195 -2.0791 -2.0781 -0.5698 -0.5663 -0.1051 -0.1002 0.2519 0.2540 0.5866 0.5911 1.2238 1.2267 1.9311 1.9364 2.1208 2.1226 2.9204 2.9244 3.2009 3.2055 3.4700 3.4750 3.7536 3.7620 3.8577 3.8677 4.4305 4.4318 4.9261 4.9284 5.4122 5.4146 11.9127 11.9134 12.1700 12.1747 12.4880 12.4900 13.0068 13.0118 13.2137 13.2172 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 0.1005 0.4306 ( 4247 PWs) bands (ev): -13.1535 -13.1533 -12.9769 -12.9767 -10.2953 -10.2948 -9.7535 -9.7521 -9.2991 -9.2983 -8.9293 -8.9259 -3.6181 -3.6162 -3.3048 -3.3031 -0.8372 -0.8326 -0.3881 -0.3860 -0.0187 -0.0147 0.3125 0.3146 0.6945 0.6958 1.2346 1.2422 1.5085 1.5130 2.1114 2.1127 2.7826 2.7861 2.9139 2.9199 3.5873 3.5914 3.6939 3.7003 3.9836 3.9889 4.2393 4.2413 5.2020 5.2036 5.3857 5.3861 11.7257 11.7290 12.1195 12.1221 12.3447 12.3498 12.5688 12.5730 13.0075 13.0082 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 0.3243-0.0000 ( 4245 PWs) bands (ev): -13.2869 -13.2868 -12.8229 -12.8229 -10.4745 -10.4735 -10.4215 -10.4208 -8.6612 -8.6542 -8.4869 -8.4780 -3.3171 -3.3151 -2.3189 -2.3143 -1.8366 -1.8325 -1.1298 -1.1207 -0.6719 -0.6640 0.4262 0.4272 0.8979 0.9079 0.9483 0.9541 1.6744 1.6840 2.3864 2.3986 2.8199 2.8341 2.9084 2.9142 3.3369 3.3467 3.8305 3.8386 3.8846 3.8846 4.4129 4.4152 4.6428 4.6443 5.3230 5.3297 12.1326 12.1359 12.3596 12.3668 12.8292 12.8383 13.2645 13.2665 13.7036 13.7048 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 0.3243 0.2153 ( 4254 PWs) bands (ev): -13.2313 -13.2312 -12.8554 -12.8553 -10.3246 -10.3241 -10.3196 -10.3192 -8.9340 -8.9286 -8.7330 -8.7260 -3.3044 -3.3029 -2.0652 -2.0625 -1.9152 -1.9140 -0.6599 -0.6536 -0.4410 -0.4312 0.4970 0.5002 0.5256 0.5289 0.7930 0.7959 1.6518 1.6540 2.4619 2.4673 2.5416 2.5441 2.9793 2.9865 3.4742 3.4799 3.7729 3.7731 3.9476 3.9479 4.5328 4.5348 4.5450 4.5458 5.3022 5.3077 12.0909 12.0926 12.1618 12.1688 12.4700 12.4739 13.3713 13.3721 13.6148 13.6167 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 0.3243 0.4306 ( 4254 PWs) bands (ev): -13.0963 -13.0961 -12.9523 -12.9522 -10.0073 -10.0066 -9.9022 -9.9013 -9.4985 -9.4957 -9.3042 -9.3005 -3.0685 -3.0679 -2.5767 -2.5757 -1.1012 -1.0977 -0.3042 -0.3025 -0.0184 -0.0183 0.3304 0.3420 0.3745 0.3752 1.2043 1.2113 1.3042 1.3128 2.1693 2.1734 2.4117 2.4164 2.7311 2.7370 3.5994 3.6018 3.7084 3.7136 4.0857 4.0860 4.3091 4.3093 4.8432 4.8437 5.1579 5.1605 12.0326 12.0419 12.0948 12.0966 12.6329 12.6348 13.0026 13.0124 13.2349 13.2376 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 0.5481-0.0000 ( 4240 PWs) bands (ev): -13.1532 -13.1531 -12.8428 -12.8428 -11.0160 -11.0157 -10.0614 -10.0599 -8.6636 -8.6568 -8.5311 -8.5223 -3.1551 -3.1536 -1.9902 -1.9881 -1.3942 -1.3850 -1.2809 -1.2779 -0.8943 -0.8901 0.0334 0.0400 0.7897 0.7915 1.3209 1.3313 1.6010 1.6106 2.4517 2.4568 2.5111 2.5119 2.8922 2.9002 3.2686 3.2714 3.6984 3.7091 3.8930 3.8996 4.3270 4.3284 4.8519 4.8540 5.0843 5.0900 12.4221 12.4339 12.7717 12.7768 12.9449 12.9473 13.2651 13.2701 14.0025 14.0089 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 0.5481 0.2153 ( 4245 PWs) bands (ev): -13.1136 -13.1135 -12.8618 -12.8617 -10.8572 -10.8571 -9.9617 -9.9606 -8.9960 -8.9906 -8.7364 -8.7294 -2.9138 -2.9129 -2.1273 -2.1239 -1.3866 -1.3837 -0.8544 -0.8510 -0.4698 -0.4645 -0.3278 -0.3237 0.8593 0.8631 1.3079 1.3118 1.4308 1.4359 2.2726 2.2737 2.5079 2.5093 2.8780 2.8794 3.4645 3.4668 3.6672 3.6731 3.9364 3.9385 4.3555 4.3568 4.7871 4.7896 5.0423 5.0478 12.1052 12.1142 12.3599 12.3626 12.7453 12.7483 13.4799 13.4816 13.9398 13.9433 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 0.5481 0.4306 ( 4235 PWs) bands (ev): -13.0193 -13.0191 -12.9227 -12.9226 -10.4000 -10.3990 -9.7626 -9.7608 -9.6039 -9.6028 -9.1954 -9.1919 -2.4716 -2.4706 -2.1270 -2.1253 -1.5210 -1.5197 -1.1150 -1.1143 0.1227 0.1252 0.5347 0.5430 0.8597 0.8649 1.1676 1.1708 1.2870 1.2903 1.9241 1.9319 2.3200 2.3237 2.7155 2.7185 3.5605 3.5613 3.6277 3.6297 4.1221 4.1232 4.3368 4.3385 4.7083 4.7094 4.8790 4.8828 12.1862 12.1901 12.4333 12.4419 12.7682 12.7699 13.1536 13.1575 13.3990 13.4036 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 ( 4230 PWs) bands (ev): -13.1966 -13.1965 -12.8304 -12.8301 -11.1677 -11.1676 -9.5883 -9.5853 -8.8293 -8.8258 -8.5571 -8.5492 -3.2636 -3.2623 -2.4212 -2.4173 -1.7575 -1.7530 -0.9160 -0.9065 -0.3953 -0.3899 -0.2753 -0.2741 0.6378 0.6385 1.2035 1.2140 1.9573 1.9643 2.4939 2.4951 2.5993 2.6048 2.9004 2.9087 3.3352 3.3435 3.7032 3.7151 3.8282 3.8404 4.5620 4.5645 4.9153 4.9184 5.2070 5.2095 12.1041 12.1101 12.3960 12.3987 12.7195 12.7269 13.5036 13.5082 13.7322 13.7346 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 0.2153 ( 4241 PWs) bands (ev): -13.1493 -13.1491 -12.8532 -12.8529 -11.0251 -11.0250 -9.5144 -9.5120 -9.1732 -9.1701 -8.6580 -8.6514 -3.0893 -3.0866 -2.5021 -2.4989 -1.8656 -1.8625 -0.7627 -0.7585 -0.3798 -0.3751 0.1677 0.1738 0.6924 0.6947 1.4207 1.4253 1.7224 1.7263 2.3894 2.3923 2.5264 2.5282 2.9214 2.9267 3.3178 3.3232 3.6989 3.7044 3.8119 3.8194 4.4551 4.4575 4.9596 4.9615 5.1508 5.1515 12.1489 12.1553 12.5755 12.5782 12.6400 12.6475 12.9886 12.9905 13.5551 13.5569 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 0.4306 ( 4254 PWs) bands (ev): -13.0379 -13.0376 -12.9249 -12.9246 -10.6004 -10.5998 -9.9398 -9.9383 -9.2336 -9.2326 -8.9213 -8.9180 -3.0730 -3.0701 -2.7834 -2.7806 -1.2850 -1.2812 -0.8598 -0.8573 0.0631 0.0678 0.8409 0.8440 1.0547 1.0581 1.1193 1.1242 1.5058 1.5117 1.6845 1.6888 2.6500 2.6519 2.8928 2.8952 3.4705 3.4719 3.5486 3.5498 3.9611 3.9650 4.2303 4.2316 5.0246 5.0263 5.0877 5.0895 11.8578 11.8607 12.2738 12.2751 12.6695 12.6755 12.9441 12.9519 13.3549 13.3559 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 = 0.2000-0.1233-0.0000 ( 4232 PWs) bands (ev): -13.3422 -13.3421 -12.8119 -12.8114 -11.0086 -11.0086 -9.1512 -9.1505 -8.9261 -8.9239 -8.7633 -8.7593 -3.3286 -3.3274 -2.7546 -2.7516 -2.4682 -2.4646 -0.6681 -0.6639 -0.1070 -0.1057 0.2141 0.2163 0.2203 0.2204 1.0498 1.0511 1.8535 1.8535 2.6024 2.6042 2.9169 2.9177 3.1131 3.1159 3.5126 3.5130 3.8237 3.8238 3.9428 3.9433 4.5331 4.5333 4.9270 4.9278 5.4051 5.4053 11.6071 11.6076 11.8232 11.8289 12.7975 12.8014 13.2518 13.2530 13.6835 13.6862 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 = 0.2000-0.1233 0.2153 ( 4244 PWs) bands (ev): -13.2780 -13.2778 -12.8486 -12.8482 -10.8884 -10.8884 -9.2376 -9.2376 -9.0952 -9.0946 -8.8003 -8.7988 -3.3407 -3.3390 -3.0304 -3.0281 -2.1625 -2.1600 -0.6908 -0.6882 -0.0379 -0.0351 0.3069 0.3070 0.6429 0.6434 1.4791 1.4805 1.6176 1.6180 2.3688 2.3699 2.9463 2.9480 3.0504 3.0508 3.4916 3.4942 3.7599 3.7621 3.8014 3.8015 4.3677 4.3677 5.0761 5.0764 5.3596 5.3598 12.0534 12.0537 12.0622 12.0681 12.9028 12.9039 12.9250 12.9273 13.3601 13.3634 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 = 0.2000-0.1233 0.4306 ( 4258 PWs) bands (ev): -13.1227 -13.1224 -12.9585 -12.9581 -10.5203 -10.5200 -9.9183 -9.9178 -8.9652 -8.9647 -8.8504 -8.8497 -3.5785 -3.5769 -3.4676 -3.4659 -0.9854 -0.9821 -0.6296 -0.6294 -0.0080 -0.0035 0.5458 0.5464 1.1289 1.1294 1.2533 1.2534 1.5075 1.5082 1.8916 1.8917 2.9591 2.9610 2.9721 2.9752 3.6011 3.6032 3.7326 3.7335 3.8285 3.8287 4.1013 4.1019 5.2744 5.2745 5.3489 5.3494 11.7579 11.7594 11.8816 11.8834 12.5253 12.5329 12.7684 12.7753 13.1257 13.1278 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 0.2010-0.0000 ( 4256 PWs) bands (ev): -13.2267 -13.2267 -12.8509 -12.8507 -10.7087 -10.7084 -10.2529 -10.2519 -8.6589 -8.6520 -8.5022 -8.4935 -3.0801 -3.0786 -2.5463 -2.5441 -1.6010 -1.5997 -1.2458 -1.2365 -0.5278 -0.5234 0.2418 0.2434 0.7912 0.7950 1.2049 1.2134 1.8022 1.8034 2.1074 2.1105 2.7886 2.7913 2.9204 2.9300 3.3808 3.3879 3.5605 3.5672 3.8513 3.8608 4.3868 4.3884 4.8817 4.8844 5.2400 5.2433 12.4362 12.4411 12.5793 12.5839 12.7022 12.7120 13.1413 13.1446 13.8395 13.8416 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 0.2010 0.2153 ( 4244 PWs) bands (ev): -13.1783 -13.1782 -12.8732 -12.8731 -10.5770 -10.5768 -10.1382 -10.1373 -8.9507 -8.9454 -8.7300 -8.7230 -3.0673 -3.0653 -2.3995 -2.3971 -1.5568 -1.5564 -0.8279 -0.8242 -0.2923 -0.2876 0.2026 0.2059 0.6916 0.6929 0.9273 0.9301 1.7645 1.7656 2.1498 2.1513 2.5499 2.5505 3.0041 3.0083 3.4626 3.4654 3.6904 3.6935 3.7614 3.7644 4.3850 4.3857 4.9184 4.9205 5.2115 5.2141 12.1443 12.1474 12.3042 12.3059 12.6672 12.6681 13.1802 13.1851 13.6972 13.6989 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 0.2010 0.4306 ( 4246 PWs) bands (ev): -13.0632 -13.0631 -12.9461 -12.9459 -10.1956 -10.1950 -9.8369 -9.8364 -9.5286 -9.5265 -9.2410 -9.2376 -2.8826 -2.8808 -2.5217 -2.5200 -1.1452 -1.1416 -0.6293 -0.6256 0.1074 0.1123 0.3772 0.3791 0.7430 0.7515 1.0515 1.0593 1.4331 1.4400 1.8006 1.8053 2.5176 2.5185 2.8039 2.8067 3.4904 3.4914 3.5220 3.5250 3.9896 3.9928 4.2745 4.2753 5.0175 5.0188 5.1325 5.1333 12.0908 12.0972 12.3384 12.3430 12.7350 12.7389 13.0356 13.0411 13.3293 13.3306 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 0.4248-0.0000 ( 4240 PWs) bands (ev): -13.1532 -13.1531 -12.8428 -12.8428 -11.0160 -11.0157 -10.0614 -10.0599 -8.6636 -8.6568 -8.5311 -8.5223 -3.1551 -3.1536 -1.9902 -1.9881 -1.3942 -1.3850 -1.2809 -1.2779 -0.8943 -0.8901 0.0334 0.0400 0.7897 0.7915 1.3209 1.3313 1.6010 1.6106 2.4517 2.4568 2.5111 2.5119 2.8922 2.9002 3.2686 3.2714 3.6984 3.7091 3.8930 3.8996 4.3270 4.3284 4.8519 4.8540 5.0843 5.0900 12.4221 12.4339 12.7717 12.7768 12.9449 12.9473 13.2651 13.2701 14.0025 14.0089 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 0.4248 0.2153 ( 4245 PWs) bands (ev): -13.1136 -13.1135 -12.8618 -12.8617 -10.8572 -10.8571 -9.9617 -9.9606 -8.9960 -8.9906 -8.7364 -8.7294 -2.9138 -2.9129 -2.1273 -2.1239 -1.3866 -1.3837 -0.8544 -0.8510 -0.4698 -0.4645 -0.3278 -0.3237 0.8593 0.8631 1.3079 1.3118 1.4308 1.4359 2.2726 2.2737 2.5079 2.5093 2.8780 2.8794 3.4645 3.4668 3.6672 3.6731 3.9364 3.9385 4.3555 4.3568 4.7871 4.7896 5.0423 5.0478 12.1052 12.1142 12.3599 12.3626 12.7453 12.7483 13.4799 13.4816 13.9398 13.9433 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 0.4248 0.4306 ( 4235 PWs) bands (ev): -13.0193 -13.0191 -12.9227 -12.9226 -10.4000 -10.3990 -9.7626 -9.7608 -9.6039 -9.6028 -9.1954 -9.1919 -2.4716 -2.4706 -2.1270 -2.1253 -1.5210 -1.5197 -1.1150 -1.1143 0.1227 0.1252 0.5347 0.5430 0.8597 0.8649 1.1676 1.1708 1.2870 1.2903 1.9241 1.9319 2.3200 2.3237 2.7155 2.7185 3.5605 3.5613 3.6277 3.6297 4.1221 4.1232 4.3368 4.3385 4.7083 4.7094 4.8790 4.8828 12.1862 12.1901 12.4333 12.4419 12.7682 12.7699 13.1536 13.1575 13.3990 13.4036 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 0.6486-0.0000 ( 4222 PWs) bands (ev): -13.0556 -13.0555 -12.8247 -12.8246 -11.4527 -11.4526 -9.5149 -9.5117 -8.8526 -8.8489 -8.5748 -8.5667 -3.2703 -3.2694 -1.8873 -1.8832 -1.0276 -1.0205 -0.9368 -0.9368 -0.8682 -0.8606 -0.7536 -0.7498 0.7702 0.7815 0.9389 0.9415 2.1558 2.1577 2.2931 2.3012 2.6474 2.6575 2.9905 3.0013 3.0523 3.0618 3.6270 3.6349 3.7790 3.7844 4.7181 4.7231 4.7669 4.7703 5.0961 5.0999 12.3990 12.4066 12.6616 12.6618 13.0274 13.0280 13.5918 13.5935 13.6212 13.6312 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 0.6486 0.2153 ( 4237 PWs) bands (ev): -13.0273 -13.0272 -12.8401 -12.8401 -11.2804 -11.2802 -9.4365 -9.4341 -9.2417 -9.2388 -8.6728 -8.6662 -2.7843 -2.7840 -2.3059 -2.3021 -1.4772 -1.4757 -0.9985 -0.9983 -0.5625 -0.5588 -0.1273 -0.1186 1.0203 1.0260 1.0395 1.0427 2.0494 2.0516 2.2091 2.2109 2.6267 2.6300 2.7389 2.7410 3.1811 3.1869 3.5791 3.5838 3.8907 3.8946 4.6874 4.6921 4.6960 4.6988 4.9691 4.9717 12.2960 12.3046 12.5042 12.5046 12.9202 12.9220 13.1327 13.1403 13.9672 13.9702 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 0.6486 0.4306 ( 4248 PWs) bands (ev): -12.9592 -12.9591 -12.8874 -12.8873 -10.7833 -10.7826 -10.0367 -10.0352 -9.2176 -9.2174 -8.9248 -8.9215 -2.4882 -2.4866 -2.1565 -2.1563 -1.9012 -1.9001 -1.2963 -1.2961 0.1907 0.1908 0.7808 0.7866 1.1051 1.1057 1.2270 1.2295 1.4617 1.4636 1.9415 1.9526 2.3832 2.3850 2.6984 2.6994 3.4675 3.4697 3.5234 3.5257 4.1159 4.1198 4.4742 4.4771 4.6402 4.6415 4.7529 4.7530 11.9519 11.9546 12.4520 12.4549 12.6328 12.6399 13.1877 13.1956 13.3738 13.3751 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 = 0.4000-0.2467-0.0000 ( 4204 PWs) bands (ev): -13.0871 -13.0869 -12.8156 -12.8153 -11.4910 -11.4909 -9.1261 -9.1258 -8.9320 -8.9306 -8.7612 -8.7587 -3.3406 -3.3400 -2.0045 -2.0004 -1.7709 -1.7657 -0.7898 -0.7826 -0.4821 -0.4764 -0.2233 -0.2215 0.4952 0.4969 0.7739 0.7742 2.2192 2.2193 2.3649 2.3663 2.7384 2.7405 2.8829 2.8849 3.2292 3.2324 3.5685 3.5689 3.8197 3.8208 4.5722 4.5725 5.0450 5.0459 5.2492 5.2494 12.1480 12.1530 12.7318 12.7333 12.7603 12.7610 13.4086 13.4086 13.5423 13.5430 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 = 0.4000-0.2467 0.2153 ( 4249 PWs) bands (ev): -13.0526 -13.0525 -12.8336 -12.8333 -11.3274 -11.3273 -9.3180 -9.3178 -9.0811 -9.0808 -8.7885 -8.7877 -2.9185 -2.9179 -2.2538 -2.2511 -2.1922 -2.1895 -0.8430 -0.8398 -0.3434 -0.3405 0.3427 0.3432 0.8152 0.8173 0.9638 0.9668 2.1589 2.1599 2.3469 2.3471 2.6863 2.6884 2.6966 2.6986 3.0890 3.0916 3.5573 3.5577 3.8583 3.8588 4.5139 4.5143 5.0340 5.0345 5.0929 5.0931 12.3231 12.3299 12.7852 12.7860 12.8138 12.8195 13.1136 13.1148 13.5209 13.5245 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 = 0.4000-0.2467 0.4306 ( 4254 PWs) bands (ev): -12.9716 -12.9714 -12.8883 -12.8880 -10.8478 -10.8476 -10.1130 -10.1126 -8.9714 -8.9712 -8.8581 -8.8578 -2.9065 -2.9054 -2.7480 -2.7466 -1.5714 -1.5701 -1.0226 -1.0221 0.1895 0.1922 1.0274 1.0282 1.0475 1.0506 1.2200 1.2232 1.6104 1.6113 1.7258 1.7264 2.7214 2.7226 2.7486 2.7510 3.3160 3.3169 3.4956 3.4960 3.9847 3.9855 4.2787 4.2797 4.9605 4.9612 4.9884 4.9889 11.9426 11.9443 11.9934 11.9945 12.9139 12.9204 12.9896 12.9945 13.5407 13.5409 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 = 0.4000-0.0228-0.0000 ( 4230 PWs) bands (ev): -13.1966 -13.1965 -12.8304 -12.8301 -11.1677 -11.1676 -9.5883 -9.5853 -8.8293 -8.8258 -8.5571 -8.5492 -3.2636 -3.2623 -2.4212 -2.4173 -1.7575 -1.7530 -0.9160 -0.9065 -0.3953 -0.3899 -0.2753 -0.2741 0.6378 0.6385 1.2035 1.2140 1.9573 1.9643 2.4939 2.4951 2.5993 2.6048 2.9004 2.9087 3.3352 3.3435 3.7032 3.7151 3.8282 3.8404 4.5620 4.5645 4.9153 4.9184 5.2070 5.2095 12.1041 12.1101 12.3960 12.3987 12.7195 12.7269 13.5036 13.5082 13.7322 13.7346 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 = 0.4000-0.0228 0.2153 ( 4241 PWs) bands (ev): -13.1493 -13.1491 -12.8532 -12.8529 -11.0251 -11.0250 -9.5144 -9.5120 -9.1732 -9.1701 -8.6580 -8.6514 -3.0893 -3.0866 -2.5021 -2.4989 -1.8656 -1.8625 -0.7627 -0.7585 -0.3798 -0.3751 0.1677 0.1738 0.6924 0.6947 1.4207 1.4253 1.7224 1.7263 2.3894 2.3923 2.5264 2.5282 2.9214 2.9267 3.3178 3.3232 3.6989 3.7044 3.8119 3.8194 4.4551 4.4575 4.9596 4.9615 5.1508 5.1515 12.1489 12.1553 12.5755 12.5782 12.6400 12.6475 12.9886 12.9905 13.5551 13.5569 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 = 0.4000-0.0228 0.4306 ( 4254 PWs) bands (ev): -13.0379 -13.0376 -12.9249 -12.9246 -10.6004 -10.5998 -9.9398 -9.9383 -9.2336 -9.2326 -8.9213 -8.9180 -3.0730 -3.0701 -2.7834 -2.7806 -1.2850 -1.2812 -0.8598 -0.8573 0.0631 0.0678 0.8409 0.8440 1.0547 1.0581 1.1193 1.1242 1.5058 1.5117 1.6845 1.6888 2.6500 2.6519 2.8928 2.8952 3.4705 3.4719 3.5486 3.5498 3.9611 3.9650 4.2303 4.2316 5.0246 5.0263 5.0877 5.0895 11.8578 11.8607 12.2738 12.2751 12.6695 12.6755 12.9441 12.9519 13.3549 13.3559 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 7.1549 ev ! total energy = -193.21012455 Ry Harris-Foulkes estimate = -193.21012455 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -58.68087404 Ry hartree contribution = 57.23870159 Ry xc contribution = -64.22414107 Ry ewald contribution = -127.54381103 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Si2N2O.save init_run : 8.73s CPU 19.46s WALL ( 1 calls) electrons : 222.68s CPU 227.59s WALL ( 1 calls) Called by init_run: wfcinit : 4.23s CPU 5.28s WALL ( 1 calls) potinit : 0.32s CPU 1.83s WALL ( 1 calls) Called by electrons: c_bands : 193.43s CPU 195.27s WALL ( 15 calls) sum_band : 23.37s CPU 24.59s WALL ( 15 calls) v_of_rho : 0.23s CPU 1.06s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.20s CPU 0.65s WALL ( 16 calls) newd : 4.81s CPU 5.04s WALL ( 16 calls) mix_rho : 0.83s CPU 1.52s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.57s WALL ( 1209 calls) cegterg : 186.04s CPU 187.69s WALL ( 585 calls) Called by sum_band: sum_band:bec : 3.28s CPU 3.43s WALL ( 585 calls) addusdens : 1.44s CPU 1.53s WALL ( 15 calls) Called by *egterg: h_psi : 90.74s CPU 93.28s WALL ( 2656 calls) s_psi : 14.76s CPU 14.83s WALL ( 2656 calls) g_psi : 0.18s CPU 0.20s WALL ( 2032 calls) cdiaghg : 53.25s CPU 52.90s WALL ( 2617 calls) cegterg:over : 13.99s CPU 13.50s WALL ( 2032 calls) cegterg:upda : 2.74s CPU 3.45s WALL ( 2032 calls) cegterg:last : 1.15s CPU 1.35s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 61.39s CPU 62.80s WALL ( 2656 calls) h_psi:vnl : 29.25s CPU 30.24s WALL ( 2656 calls) add_vuspsi : 11.04s CPU 11.89s WALL ( 2656 calls) General routines calbec : 24.15s CPU 24.16s WALL ( 3241 calls) fft : 0.96s CPU 1.70s WALL ( 480 calls) ffts : 0.06s CPU 0.07s WALL ( 124 calls) fftw : 67.48s CPU 68.56s WALL ( 470368 calls) interpolate : 0.18s CPU 0.20s WALL ( 124 calls) Parallel routines fft_scatter : 44.04s CPU 43.65s WALL ( 470972 calls) PWSCF : 4m 0.42s CPU 4m36.82s WALL This run was terminated on: 17:13:30 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=