Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:37: 7 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 40 11 2850 1252 193 Max 69 41 12 2855 1270 196 Sum 2475 1445 409 102681 45455 7005 bravais-lattice index = 14 lattice parameter (alat) = 9.3390 a.u. unit-cell volume = 1041.9059 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.339026 celldm(2)= 1.100364 celldm(3)= 1.162485 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.100364 0.000000 ) a(3) = ( 0.000000 0.000000 1.162485 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.908790 -0.000000 ) b(3) = ( 0.000000 0.000000 0.860226 ) PseudoPot. # 1 for O read from file: /users/gautes/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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/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) H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5812424 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5501821 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5501821 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5812424 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5812424 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5501821 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5501821 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5812424 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2150566), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4301131), wk = 0.0125000 k( 4) = ( 0.0000000 0.2271975 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2271975 0.2150566), wk = 0.0500000 k( 6) = ( 0.0000000 0.2271975 -0.4301131), wk = 0.0250000 k( 7) = ( 0.0000000 -0.4543950 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.4543950 0.2150566), wk = 0.0250000 k( 9) = ( 0.0000000 -0.4543950 -0.4301131), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2150566), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.4301131), wk = 0.0250000 k( 13) = ( 0.2000000 0.2271975 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2271975 0.2150566), wk = 0.1000000 k( 15) = ( 0.2000000 0.2271975 -0.4301131), wk = 0.0500000 k( 16) = ( 0.2000000 -0.4543950 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.4543950 0.2150566), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4543950 -0.4301131), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2150566), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.4301131), wk = 0.0250000 k( 22) = ( 0.4000000 0.2271975 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2271975 0.2150566), wk = 0.1000000 k( 24) = ( 0.4000000 0.2271975 -0.4301131), wk = 0.0500000 k( 25) = ( 0.4000000 -0.4543950 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.4543950 0.2150566), wk = 0.0500000 k( 27) = ( 0.4000000 -0.4543950 -0.4301131), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 13) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2500000 0.2500000), wk = 0.1000000 k( 15) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 16) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2500000 0.2500000), wk = 0.1000000 k( 24) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 25) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 102681 G-vectors FFT dimensions: ( 54, 60, 64) Smooth grid: 45455 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 324, 76) NL pseudopotentials 0.39 Mb ( 162, 156) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2853) G-vector shells 0.01 Mb ( 1461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 324, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.36 Mb ( 156, 2, 76) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 63.99989, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 24.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 8.7 secs total energy = -284.39045921 Ry Harris-Foulkes estimate = -285.97146328 Ry estimated scf accuracy < 2.34262527 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.2 secs total energy = -284.90383716 Ry Harris-Foulkes estimate = -285.96276740 Ry estimated scf accuracy < 2.13797941 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 3.9 total cpu time spent up to now is 19.9 secs total energy = -285.28685004 Ry Harris-Foulkes estimate = -285.31607009 Ry estimated scf accuracy < 0.06117523 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-05, avg # of iterations = 4.9 total cpu time spent up to now is 28.1 secs total energy = -285.36174308 Ry Harris-Foulkes estimate = -285.37221410 Ry estimated scf accuracy < 0.02431204 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-05, avg # of iterations = 3.1 total cpu time spent up to now is 32.5 secs total energy = -285.36331126 Ry Harris-Foulkes estimate = -285.36554717 Ry estimated scf accuracy < 0.00540271 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-06, avg # of iterations = 4.7 total cpu time spent up to now is 38.7 secs total energy = -285.36486171 Ry Harris-Foulkes estimate = -285.36529679 Ry estimated scf accuracy < 0.00108493 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 2.8 total cpu time spent up to now is 42.8 secs total energy = -285.36497514 Ry Harris-Foulkes estimate = -285.36501672 Ry estimated scf accuracy < 0.00009257 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 4.0 total cpu time spent up to now is 49.9 secs total energy = -285.36505327 Ry Harris-Foulkes estimate = -285.36508878 Ry estimated scf accuracy < 0.00010043 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 53.3 secs total energy = -285.36505167 Ry Harris-Foulkes estimate = -285.36506034 Ry estimated scf accuracy < 0.00001867 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.1 total cpu time spent up to now is 59.1 secs total energy = -285.36506189 Ry Harris-Foulkes estimate = -285.36506473 Ry estimated scf accuracy < 0.00000860 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.0 total cpu time spent up to now is 62.6 secs total energy = -285.36506164 Ry Harris-Foulkes estimate = -285.36506239 Ry estimated scf accuracy < 0.00000189 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 3.2 total cpu time spent up to now is 68.1 secs total energy = -285.36506268 Ry Harris-Foulkes estimate = -285.36506279 Ry estimated scf accuracy < 0.00000049 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-10, avg # of iterations = 1.0 total cpu time spent up to now is 71.6 secs total energy = -285.36506260 Ry Harris-Foulkes estimate = -285.36506269 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 3.0 total cpu time spent up to now is 76.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5685 PWs) bands (ev): -24.9286 -24.9286 -24.8579 -24.8579 -19.2921 -19.2921 -19.1630 -19.1630 -18.9271 -18.9271 -18.9001 -18.9001 -17.6274 -17.6274 -17.5583 -17.5583 -8.0297 -8.0297 -7.8898 -7.8898 -7.4809 -7.4809 -7.2490 -7.2490 -7.0520 -7.0520 -6.9112 -6.9112 -6.6337 -6.6337 -6.4167 -6.4167 -6.4049 -6.4049 -6.2131 -6.2131 -5.9407 -5.9407 -5.7452 -5.7452 -5.6941 -5.6941 -5.5496 -5.5496 -0.8329 -0.8329 -0.7481 -0.7481 -0.6381 -0.6381 -0.5259 -0.5259 -0.4276 -0.4276 -0.4088 -0.4088 -0.2841 -0.2841 0.2192 0.2192 1.1656 1.1656 1.2972 1.2972 4.8772 4.8772 5.4394 5.4394 6.5450 6.5450 8.8756 8.8756 10.0234 10.0234 10.2923 10.2923 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2151 ( 5666 PWs) bands (ev): -24.9177 -24.9177 -24.8677 -24.8677 -19.2814 -19.2814 -19.1907 -19.1907 -18.9205 -18.9205 -18.9012 -18.9012 -17.6126 -17.6126 -17.5641 -17.5641 -8.1481 -8.1481 -8.0891 -8.0891 -7.4025 -7.4025 -6.9987 -6.9987 -6.9379 -6.9379 -6.8414 -6.8414 -6.6771 -6.6771 -6.5371 -6.5371 -6.3822 -6.3822 -6.2485 -6.2485 -5.9148 -5.9148 -5.7690 -5.7690 -5.5691 -5.5691 -5.4918 -5.4918 -0.8779 -0.8779 -0.7352 -0.7352 -0.6808 -0.6808 -0.5852 -0.5852 -0.4528 -0.4528 -0.4431 -0.4431 -0.3358 -0.3358 0.0589 0.0589 1.1037 1.1037 1.1967 1.1967 4.9738 4.9738 5.3649 5.3649 6.9621 6.9621 8.6151 8.6151 10.4334 10.4334 10.5157 10.5158 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.4301 ( 5680 PWs) bands (ev): -24.8921 -24.8921 -24.8921 -24.8921 -19.2444 -19.2444 -19.2444 -19.2444 -18.9082 -18.9082 -18.9082 -18.9082 -17.5840 -17.5840 -17.5840 -17.5840 -8.2258 -8.2258 -8.2258 -8.2258 -7.2054 -7.2054 -7.2054 -7.2054 -6.6938 -6.6938 -6.6938 -6.6938 -6.6579 -6.6579 -6.6579 -6.6579 -6.3206 -6.3206 -6.3206 -6.3206 -5.8279 -5.8279 -5.8279 -5.8279 -5.4664 -5.4664 -5.4664 -5.4664 -0.9746 -0.9746 -0.9746 -0.9746 -0.4794 -0.4794 -0.4794 -0.4794 -0.4614 -0.4614 -0.4614 -0.4614 -0.3133 -0.3133 -0.3133 -0.3133 1.0720 1.0720 1.0720 1.0720 5.1803 5.1803 5.1803 5.1803 7.8481 7.8481 7.8481 7.8481 10.4880 10.4880 10.4880 10.4880 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2272-0.0000 ( 5660 PWs) bands (ev): -24.9181 -24.9181 -24.8681 -24.8681 -19.2733 -19.2733 -19.1821 -19.1821 -18.9224 -18.9224 -18.9033 -18.9033 -17.6186 -17.6186 -17.5697 -17.5697 -8.0859 -8.0859 -8.0590 -8.0590 -7.2190 -7.2190 -7.1493 -7.1493 -7.0789 -7.0789 -6.9004 -6.9004 -6.6506 -6.6506 -6.5213 -6.5213 -6.4424 -6.4424 -6.3222 -6.3222 -5.8479 -5.8479 -5.6817 -5.6817 -5.6725 -5.6725 -5.5772 -5.5772 -0.8632 -0.8632 -0.7839 -0.7839 -0.6150 -0.6150 -0.4352 -0.4352 -0.3662 -0.3662 -0.3605 -0.3605 -0.2857 -0.2857 0.1374 0.1374 1.1909 1.1909 1.2779 1.2779 4.8524 4.8524 5.1271 5.1271 7.2232 7.2232 9.2503 9.2503 9.5893 9.5893 10.3834 10.3834 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2272 0.2151 ( 5661 PWs) bands (ev): -24.9101 -24.9101 -24.8747 -24.8747 -19.2684 -19.2684 -19.2043 -19.2043 -18.9170 -18.9170 -18.9033 -18.9033 -17.6066 -17.6066 -17.5723 -17.5723 -8.2061 -8.2061 -8.1955 -8.1955 -7.1858 -7.1858 -6.9440 -6.9440 -6.8850 -6.8850 -6.8641 -6.8641 -6.6769 -6.6769 -6.5540 -6.5540 -6.5195 -6.5195 -6.3691 -6.3691 -5.8306 -5.8306 -5.7173 -5.7173 -5.5604 -5.5604 -5.4939 -5.4939 -0.8886 -0.8886 -0.8547 -0.8547 -0.6117 -0.6117 -0.4852 -0.4852 -0.4778 -0.4778 -0.3384 -0.3384 -0.3333 -0.3333 0.0122 0.0122 1.1223 1.1223 1.1839 1.1839 4.9388 4.9388 5.1424 5.1424 7.5527 7.5527 8.9907 8.9907 9.9344 9.9344 10.5874 10.6438 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2272-0.4301 ( 5660 PWs) bands (ev): -24.8918 -24.8918 -24.8918 -24.8918 -19.2449 -19.2449 -19.2449 -19.2449 -18.9075 -18.9075 -18.9075 -18.9075 -17.5848 -17.5848 -17.5848 -17.5848 -8.2961 -8.2961 -8.2959 -8.2959 -7.0616 -7.0616 -7.0606 -7.0606 -6.6873 -6.6873 -6.6853 -6.6853 -6.6691 -6.6691 -6.6690 -6.6690 -6.4524 -6.4524 -6.4510 -6.4510 -5.7755 -5.7755 -5.7752 -5.7752 -5.4547 -5.4547 -5.4542 -5.4542 -0.9672 -0.9672 -0.9671 -0.9671 -0.5851 -0.5851 -0.5845 -0.5845 -0.4176 -0.4176 -0.4169 -0.4169 -0.2214 -0.2214 -0.2212 -0.2212 1.0740 1.0740 1.0745 1.0745 5.0857 5.0857 5.0858 5.0858 8.2952 8.2952 8.2965 8.2965 10.3923 10.3923 10.3959 10.3959 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.4544 0.0000 ( 5702 PWs) bands (ev): -24.8929 -24.8929 -24.8929 -24.8929 -19.2279 -19.2279 -19.2279 -19.2279 -18.9121 -18.9121 -18.9121 -18.9121 -17.5955 -17.5955 -17.5955 -17.5955 -8.1453 -8.1453 -8.1453 -8.1453 -7.1475 -7.1475 -7.1475 -7.1475 -6.8100 -6.8100 -6.8100 -6.8100 -6.6732 -6.6732 -6.6732 -6.6732 -6.5028 -6.5028 -6.5028 -6.5028 -5.6886 -5.6886 -5.6886 -5.6886 -5.6359 -5.6359 -5.6359 -5.6359 -0.8475 -0.8475 -0.8475 -0.8475 -0.5246 -0.5246 -0.5246 -0.5246 -0.2934 -0.2934 -0.2934 -0.2934 -0.0821 -0.0821 -0.0821 -0.0821 1.2362 1.2362 1.2362 1.2362 4.8780 4.8780 4.8780 4.8780 8.4477 8.4477 8.4477 8.4477 10.1690 10.1690 10.1690 10.1690 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.4544 0.2151 ( 5670 PWs) bands (ev): -24.8922 -24.8922 -24.8922 -24.8922 -19.2367 -19.2367 -19.2367 -19.2367 -18.9095 -18.9095 -18.9094 -18.9094 -17.5905 -17.5905 -17.5905 -17.5905 -8.2651 -8.2651 -8.2648 -8.2648 -6.9524 -6.9524 -6.9521 -6.9521 -6.7982 -6.7982 -6.7974 -6.7974 -6.6489 -6.6489 -6.6486 -6.6486 -6.5922 -6.5922 -6.5913 -6.5913 -5.7113 -5.7113 -5.7095 -5.7095 -5.5335 -5.5335 -5.5320 -5.5320 -0.9027 -0.9027 -0.8990 -0.8990 -0.5614 -0.5614 -0.5539 -0.5539 -0.3555 -0.3555 -0.3539 -0.3539 -0.1401 -0.1401 -0.1347 -0.1347 1.1553 1.1553 1.1553 1.1553 4.9421 4.9421 4.9422 4.9422 8.7476 8.7476 8.7478 8.7478 9.9382 9.9382 9.9383 9.9383 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.4544-0.4301 ( 5660 PWs) bands (ev): -24.8914 -24.8914 -24.8914 -24.8914 -19.2455 -19.2455 -19.2455 -19.2455 -18.9068 -18.9068 -18.9068 -18.9068 -17.5856 -17.5856 -17.5856 -17.5856 -8.3556 -8.3556 -8.3556 -8.3556 -6.8143 -6.8143 -6.8143 -6.8143 -6.7896 -6.7896 -6.7896 -6.7896 -6.6546 -6.6546 -6.6546 -6.6546 -6.5993 -6.5993 -6.5993 -6.5993 -5.7193 -5.7193 -5.7193 -5.7193 -5.4579 -5.4579 -5.4579 -5.4579 -0.9598 -0.9598 -0.9598 -0.9598 -0.6432 -0.6432 -0.6432 -0.6432 -0.3835 -0.3835 -0.3835 -0.3835 -0.1655 -0.1655 -0.1655 -0.1655 1.0762 1.0762 1.0762 1.0762 5.0028 5.0028 5.0028 5.0028 9.3223 9.3223 9.3223 9.3223 9.3877 9.3877 9.3877 9.3877 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 5666 PWs) bands (ev): -24.9254 -24.9254 -24.8556 -24.8556 -19.2908 -19.2908 -19.1624 -19.1624 -18.9627 -18.9627 -18.9059 -18.9059 -17.6046 -17.6046 -17.5563 -17.5563 -8.0862 -8.0862 -7.8207 -7.8207 -7.3916 -7.3916 -7.3177 -7.3177 -7.0601 -7.0601 -6.8600 -6.8600 -6.6686 -6.6686 -6.5248 -6.5248 -6.2968 -6.2968 -6.2716 -6.2716 -5.9542 -5.9542 -5.6465 -5.6465 -5.6389 -5.6389 -5.5286 -5.5286 -0.8220 -0.8220 -0.7940 -0.7940 -0.6419 -0.6419 -0.6049 -0.6049 -0.6001 -0.6001 -0.5374 -0.5374 -0.2844 -0.2844 0.2115 0.2115 1.2369 1.2369 1.3609 1.3609 4.8766 4.8766 5.4731 5.4731 6.9379 6.9379 9.0690 9.0690 10.0390 10.0390 10.3515 10.3515 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.0000 0.2151 ( 5664 PWs) bands (ev): -24.9147 -24.9147 -24.8653 -24.8653 -19.2786 -19.2786 -19.1883 -19.1883 -18.9497 -18.9497 -18.9096 -18.9096 -17.5989 -17.5989 -17.5650 -17.5650 -8.1275 -8.1275 -7.9756 -7.9756 -7.3169 -7.3169 -7.0430 -7.0430 -6.9402 -6.9402 -6.9274 -6.9274 -6.6524 -6.6524 -6.4934 -6.4934 -6.4545 -6.4545 -6.3174 -6.3174 -5.9137 -5.9137 -5.7320 -5.7320 -5.5456 -5.5456 -5.4978 -5.4978 -0.9132 -0.9132 -0.7664 -0.7664 -0.6741 -0.6741 -0.5870 -0.5870 -0.5765 -0.5765 -0.5584 -0.5584 -0.3334 -0.3334 0.0530 0.0530 1.1836 1.1836 1.2710 1.2710 4.9865 4.9865 5.4033 5.4033 7.3007 7.3007 8.8110 8.8110 10.2583 10.2583 10.4818 10.4818 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.0000-0.4301 ( 5670 PWs) bands (ev): -24.8895 -24.8895 -24.8895 -24.8895 -19.2401 -19.2401 -19.2401 -19.2401 -18.9251 -18.9251 -18.9251 -18.9251 -17.5835 -17.5835 -17.5835 -17.5835 -8.1148 -8.1148 -8.1148 -8.1148 -7.1311 -7.1311 -7.1311 -7.1311 -6.8017 -6.8017 -6.8017 -6.8017 -6.6179 -6.6179 -6.6179 -6.6179 -6.4120 -6.4120 -6.4120 -6.4120 -5.8181 -5.8181 -5.8181 -5.8181 -5.5086 -5.5086 -5.5086 -5.5086 -0.9500 -0.9500 -0.9500 -0.9500 -0.6045 -0.6045 -0.6045 -0.6045 -0.4505 -0.4505 -0.4505 -0.4505 -0.3129 -0.3129 -0.3129 -0.3129 1.1582 1.1582 1.1582 1.1582 5.2146 5.2146 5.2146 5.2146 8.0938 8.0938 8.0938 8.0938 10.4434 10.4434 10.4434 10.4434 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2272-0.0000 ( 5662 PWs) bands (ev): -24.9151 -24.9151 -24.8657 -24.8657 -19.2722 -19.2722 -19.1814 -19.1814 -18.9520 -18.9520 -18.9118 -18.9118 -17.6012 -17.6012 -17.5671 -17.5671 -8.1104 -8.1104 -7.9783 -7.9783 -7.2793 -7.2793 -7.1204 -7.1204 -7.0964 -7.0964 -6.9363 -6.9363 -6.7907 -6.7907 -6.4378 -6.4378 -6.3681 -6.3681 -6.2692 -6.2692 -5.8344 -5.8344 -5.6376 -5.6376 -5.6302 -5.6302 -5.5514 -5.5514 -0.8691 -0.8691 -0.8194 -0.8194 -0.6966 -0.6966 -0.6466 -0.6466 -0.4696 -0.4696 -0.3725 -0.3725 -0.3059 -0.3059 0.1330 0.1330 1.2613 1.2613 1.3440 1.3440 4.8821 4.8821 5.2371 5.2371 7.5108 7.5108 9.3830 9.3830 9.8078 9.8078 10.2223 10.2223 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2272 0.2151 ( 5664 PWs) bands (ev): -24.9073 -24.9073 -24.8723 -24.8723 -19.2656 -19.2656 -19.2018 -19.2018 -18.9414 -18.9414 -18.9131 -18.9131 -17.5974 -17.5974 -17.5735 -17.5735 -8.1606 -8.1606 -8.0757 -8.0757 -7.1541 -7.1541 -7.0391 -7.0391 -6.9355 -6.9355 -6.9020 -6.9020 -6.7725 -6.7725 -6.5047 -6.5047 -6.4136 -6.4136 -6.3798 -6.3798 -5.8176 -5.8176 -5.7026 -5.7026 -5.5433 -5.5433 -5.5063 -5.5063 -0.9319 -0.9319 -0.8574 -0.8574 -0.6811 -0.6811 -0.6407 -0.6407 -0.4758 -0.4758 -0.4053 -0.4053 -0.3455 -0.3455 0.0031 0.0031 1.2020 1.2020 1.2604 1.2604 4.9840 4.9840 5.2391 5.2391 7.8038 7.8038 9.1236 9.1236 10.0051 10.0051 10.3031 10.3031 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2272-0.4301 ( 5666 PWs) bands (ev): -24.8892 -24.8892 -24.8892 -24.8892 -19.2406 -19.2406 -19.2406 -19.2406 -18.9227 -18.9227 -18.9227 -18.9227 -17.5869 -17.5869 -17.5869 -17.5869 -8.1714 -8.1714 -8.1711 -8.1711 -7.0463 -7.0463 -7.0453 -7.0453 -6.7935 -6.7935 -6.7928 -6.7928 -6.6685 -6.6685 -6.6676 -6.6676 -6.4437 -6.4437 -6.4427 -6.4427 -5.7621 -5.7621 -5.7619 -5.7619 -5.5038 -5.5038 -5.5033 -5.5033 -0.9553 -0.9553 -0.9551 -0.9551 -0.6619 -0.6619 -0.6617 -0.6617 -0.4396 -0.4396 -0.4395 -0.4395 -0.2526 -0.2526 -0.2525 -0.2525 1.1616 1.1616 1.1620 1.1620 5.1608 5.1608 5.1608 5.1608 8.4707 8.4707 8.4719 8.4719 10.2705 10.2705 10.2717 10.2718 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.4544 0.0000 ( 5658 PWs) bands (ev): -24.8902 -24.8902 -24.8902 -24.8902 -19.2269 -19.2269 -19.2269 -19.2269 -18.9295 -18.9295 -18.9295 -18.9295 -17.5877 -17.5877 -17.5877 -17.5877 -8.1041 -8.1041 -8.1041 -8.1041 -7.1868 -7.1868 -7.1868 -7.1868 -6.9697 -6.9697 -6.9697 -6.9697 -6.6692 -6.6692 -6.6692 -6.6692 -6.2973 -6.2973 -6.2973 -6.2973 -5.6823 -5.6823 -5.6823 -5.6823 -5.5981 -5.5981 -5.5981 -5.5981 -0.8699 -0.8699 -0.8699 -0.8699 -0.6885 -0.6885 -0.6885 -0.6885 -0.3646 -0.3646 -0.3646 -0.3646 -0.0861 -0.0861 -0.0861 -0.0861 1.3056 1.3056 1.3056 1.3056 4.9744 4.9744 4.9744 4.9744 8.6660 8.6660 8.6660 8.6660 10.0019 10.0019 10.0019 10.0019 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.4544 0.2151 ( 5686 PWs) bands (ev): -24.8896 -24.8896 -24.8896 -24.8896 -19.2340 -19.2340 -19.2340 -19.2340 -18.9249 -18.9249 -18.9248 -18.9248 -17.5890 -17.5890 -17.5890 -17.5890 -8.1711 -8.1711 -8.1708 -8.1708 -7.0397 -7.0397 -7.0389 -7.0389 -6.9132 -6.9132 -6.9129 -6.9129 -6.6901 -6.6901 -6.6899 -6.6899 -6.3910 -6.3910 -6.3906 -6.3906 -5.6986 -5.6986 -5.6979 -5.6979 -5.5368 -5.5368 -5.5364 -5.5364 -0.9274 -0.9274 -0.9268 -0.9268 -0.6750 -0.6750 -0.6723 -0.6723 -0.4003 -0.4003 -0.3981 -0.3981 -0.1580 -0.1580 -0.1535 -0.1535 1.2345 1.2345 1.2346 1.2346 5.0440 5.0440 5.0440 5.0440 8.8959 8.8959 8.8960 8.8960 9.7987 9.7987 9.7992 9.7992 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.4544-0.4301 ( 5692 PWs) bands (ev): -24.8889 -24.8889 -24.8889 -24.8889 -19.2410 -19.2410 -19.2410 -19.2410 -18.9202 -18.9202 -18.9202 -18.9202 -17.5903 -17.5903 -17.5903 -17.5903 -8.2205 -8.2205 -8.2205 -8.2205 -6.9533 -6.9533 -6.9533 -6.9533 -6.7988 -6.7988 -6.7988 -6.7988 -6.7268 -6.7268 -6.7268 -6.7268 -6.4576 -6.4576 -6.4576 -6.4576 -5.7020 -5.7020 -5.7020 -5.7020 -5.5112 -5.5112 -5.5112 -5.5112 -0.9596 -0.9596 -0.9596 -0.9596 -0.7025 -0.7025 -0.7025 -0.7025 -0.4306 -0.4306 -0.4306 -0.4306 -0.2070 -0.2070 -0.2070 -0.2070 1.1651 1.1651 1.1651 1.1651 5.1123 5.1123 5.1123 5.1123 9.3389 9.3389 9.3389 9.3389 9.3805 9.3805 9.3805 9.3805 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 5680 PWs) bands (ev): -24.9203 -24.9203 -24.8518 -24.8518 -19.2888 -19.2888 -19.1614 -19.1614 -19.0119 -19.0119 -18.9218 -18.9218 -17.5697 -17.5697 -17.5534 -17.5534 -8.1581 -8.1581 -7.7490 -7.7490 -7.4110 -7.4110 -7.1466 -7.1466 -7.0844 -7.0844 -6.8197 -6.8197 -6.7399 -6.7399 -6.6465 -6.6465 -6.4002 -6.4002 -6.1056 -6.1056 -5.9279 -5.9279 -5.5802 -5.5802 -5.5494 -5.5494 -5.5024 -5.5024 -0.9814 -0.9814 -0.8972 -0.8972 -0.8608 -0.8608 -0.8033 -0.8033 -0.5637 -0.5637 -0.5506 -0.5506 -0.2849 -0.2849 0.1987 0.1987 1.3542 1.3542 1.4644 1.4644 4.8750 4.8750 5.5279 5.5279 7.8837 7.8837 9.0276 9.0276 9.5595 9.5595 10.4664 10.4664 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.0000 0.2151 ( 5667 PWs) bands (ev): -24.9099 -24.9099 -24.8614 -24.8614 -19.2740 -19.2740 -19.1841 -19.1841 -18.9917 -18.9917 -18.9275 -18.9275 -17.5777 -17.5777 -17.5668 -17.5668 -8.0767 -8.0767 -7.7715 -7.7715 -7.2295 -7.2295 -7.0839 -7.0839 -7.0411 -7.0411 -6.8028 -6.8028 -6.7613 -6.7613 -6.6433 -6.6433 -6.4756 -6.4756 -6.2971 -6.2971 -5.8978 -5.8978 -5.6750 -5.6750 -5.5499 -5.5499 -5.5124 -5.5124 -1.0159 -1.0159 -0.8915 -0.8915 -0.7986 -0.7986 -0.6639 -0.6639 -0.6615 -0.6615 -0.5159 -0.5159 -0.3298 -0.3298 0.0428 0.0428 1.3128 1.3128 1.3906 1.3906 5.0067 5.0067 5.4658 5.4658 8.1491 8.1491 9.2279 9.2279 9.3490 9.3490 10.4630 10.4630 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.0000-0.4301 ( 5686 PWs) bands (ev): -24.8853 -24.8853 -24.8853 -24.8853 -19.2329 -19.2329 -19.2329 -19.2329 -18.9524 -18.9524 -18.9524 -18.9524 -17.5831 -17.5831 -17.5831 -17.5831 -7.8920 -7.8920 -7.8920 -7.8920 -6.9771 -6.9771 -6.9771 -6.9771 -6.9358 -6.9358 -6.9358 -6.9358 -6.6345 -6.6345 -6.6345 -6.6345 -6.6045 -6.6045 -6.6045 -6.6045 -5.7910 -5.7910 -5.7910 -5.7910 -5.5741 -5.5741 -5.5741 -5.5741 -0.9090 -0.9090 -0.9090 -0.9090 -0.8077 -0.8077 -0.8077 -0.8077 -0.4314 -0.4314 -0.4314 -0.4314 -0.3137 -0.3137 -0.3137 -0.3137 1.2960 1.2960 1.2960 1.2960 5.2707 5.2707 5.2707 5.2707 8.7249 8.7249 8.7249 8.7249 9.9495 9.9495 9.9495 9.9495 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.2272-0.0000 ( 5664 PWs) bands (ev): -24.9102 -24.9102 -24.8618 -24.8618 -19.2703 -19.2703 -19.1802 -19.1802 -18.9941 -18.9941 -18.9300 -18.9300 -17.5742 -17.5742 -17.5630 -17.5630 -8.1424 -8.1424 -7.8835 -7.8835 -7.3630 -7.3630 -7.1316 -7.1316 -7.0561 -7.0561 -6.9670 -6.9670 -6.8025 -6.8025 -6.5010 -6.5010 -6.3688 -6.3688 -6.0688 -6.0688 -5.8187 -5.8187 -5.5902 -5.5902 -5.5500 -5.5500 -5.5163 -5.5163 -0.9871 -0.9871 -0.8974 -0.8974 -0.8828 -0.8828 -0.8662 -0.8662 -0.5622 -0.5622 -0.3841 -0.3841 -0.3397 -0.3397 0.1257 0.1257 1.3771 1.3771 1.4519 1.4519 4.9297 4.9297 5.3961 5.3961 8.2367 8.2367 9.1284 9.1284 9.7912 9.7912 10.2735 10.2735 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.2272 0.2151 ( 5684 PWs) bands (ev): -24.9026 -24.9026 -24.8684 -24.8684 -19.2611 -19.2611 -19.1975 -19.1975 -18.9775 -18.9775 -18.9318 -18.9318 -17.5832 -17.5832 -17.5757 -17.5757 -8.0655 -8.0655 -7.8613 -7.8613 -7.2196 -7.2196 -7.1587 -7.1587 -6.9745 -6.9745 -6.8904 -6.8904 -6.8174 -6.8174 -6.6031 -6.6031 -6.4079 -6.4079 -6.2066 -6.2066 -5.8036 -5.8036 -5.6576 -5.6576 -5.5568 -5.5568 -5.5275 -5.5275 -1.0219 -1.0219 -0.8993 -0.8993 -0.8232 -0.8232 -0.8085 -0.8085 -0.5475 -0.5475 -0.4111 -0.4111 -0.3768 -0.3768 -0.0082 -0.0082 1.3308 1.3308 1.3837 1.3837 5.0569 5.0569 5.3881 5.3881 8.4476 8.4476 9.2787 9.2787 9.4842 9.4842 10.1971 10.1971 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.2272-0.4301 ( 5674 PWs) bands (ev): -24.8850 -24.8850 -24.8850 -24.8850 -19.2334 -19.2334 -19.2334 -19.2334 -18.9471 -18.9471 -18.9471 -18.9471 -17.5904 -17.5904 -17.5904 -17.5904 -7.9126 -7.9126 -7.9122 -7.9122 -7.0390 -7.0390 -7.0385 -7.0385 -6.9404 -6.9404 -6.9396 -6.9396 -6.7834 -6.7834 -6.7821 -6.7821 -6.3746 -6.3746 -6.3737 -6.3737 -5.7356 -5.7356 -5.7355 -5.7355 -5.5883 -5.5883 -5.5877 -5.5877 -0.9360 -0.9360 -0.9357 -0.9357 -0.8151 -0.8151 -0.8140 -0.8140 -0.4644 -0.4644 -0.4632 -0.4632 -0.2840 -0.2840 -0.2839 -0.2839 1.3016 1.3016 1.3019 1.3019 5.2814 5.2814 5.2816 5.2816 8.9325 8.9325 8.9337 8.9337 9.7518 9.7518 9.7524 9.7524 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.4544 0.0000 ( 5662 PWs) bands (ev): -24.8859 -24.8859 -24.8859 -24.8859 -19.2254 -19.2254 -19.2254 -19.2254 -18.9573 -18.9573 -18.9573 -18.9573 -17.5756 -17.5756 -17.5756 -17.5756 -8.0596 -8.0596 -8.0596 -8.0596 -7.2469 -7.2469 -7.2469 -7.2469 -7.0491 -7.0491 -7.0491 -7.0491 -6.6657 -6.6657 -6.6657 -6.6657 -6.1247 -6.1247 -6.1247 -6.1247 -5.6632 -5.6632 -5.6632 -5.6632 -5.5403 -5.5403 -5.5403 -5.5403 -0.9510 -0.9510 -0.9510 -0.9510 -0.9051 -0.9051 -0.9051 -0.9051 -0.4744 -0.4744 -0.4744 -0.4744 -0.0913 -0.0913 -0.0913 -0.0913 1.4192 1.4192 1.4192 1.4192 5.1246 5.1246 5.1246 5.1246 9.0656 9.0656 9.0656 9.0656 9.6604 9.6604 9.6604 9.6604 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.4544 0.2151 ( 5654 PWs) bands (ev): -24.8853 -24.8853 -24.8853 -24.8853 -19.2296 -19.2296 -19.2296 -19.2296 -18.9496 -18.9496 -18.9496 -18.9496 -17.5867 -17.5867 -17.5866 -17.5866 -7.9985 -7.9985 -7.9977 -7.9977 -7.2173 -7.2173 -7.2151 -7.2151 -6.9417 -6.9417 -6.9403 -6.9403 -6.7458 -6.7458 -6.7453 -6.7453 -6.2049 -6.2049 -6.2049 -6.2049 -5.6805 -5.6805 -5.6792 -5.6792 -5.5567 -5.5567 -5.5545 -5.5545 -0.9892 -0.9892 -0.9783 -0.9783 -0.8413 -0.8413 -0.8314 -0.8314 -0.4901 -0.4901 -0.4878 -0.4878 -0.1711 -0.1711 -0.1678 -0.1678 1.3624 1.3624 1.3625 1.3625 5.2082 5.2082 5.2082 5.2082 9.1299 9.1299 9.1304 9.1304 9.5801 9.5801 9.5806 9.5806 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.4544-0.4301 ( 5688 PWs) bands (ev): -24.8848 -24.8848 -24.8848 -24.8848 -19.2338 -19.2338 -19.2338 -19.2338 -18.9418 -18.9418 -18.9418 -18.9418 -17.5978 -17.5978 -17.5978 -17.5978 -7.9314 -7.9314 -7.9314 -7.9314 -7.0766 -7.0766 -7.0766 -7.0766 -7.0098 -7.0098 -7.0098 -7.0098 -6.7659 -6.7659 -6.7659 -6.7659 -6.2643 -6.2643 -6.2643 -6.2643 -5.6735 -5.6735 -5.6735 -5.6735 -5.6128 -5.6128 -5.6128 -5.6128 -0.9628 -0.9628 -0.9628 -0.9628 -0.8158 -0.8158 -0.8158 -0.8158 -0.4976 -0.4976 -0.4976 -0.4976 -0.2580 -0.2580 -0.2580 -0.2580 1.3073 1.3073 1.3073 1.3073 5.2925 5.2925 5.2925 5.2925 9.3459 9.3459 9.3459 9.3459 9.3494 9.3494 9.3494 9.3494 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 1.7643 ev ! total energy = -285.36506266 Ry Harris-Foulkes estimate = -285.36506267 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.84277061 Ry hartree contribution = 117.07386441 Ry xc contribution = -73.59844429 Ry ewald contribution = -146.99771217 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file H4N2O3.save init_run : 1.73s CPU 1.82s WALL ( 1 calls) electrons : 72.97s CPU 74.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.63s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 64.43s CPU 65.41s WALL ( 14 calls) sum_band : 8.17s CPU 8.31s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.20s CPU 0.22s WALL ( 15 calls) mix_rho : 0.05s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 783 calls) cegterg : 63.13s CPU 63.98s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.36s WALL ( 378 calls) addusdens : 0.20s CPU 0.20s WALL ( 14 calls) Called by *egterg: h_psi : 39.20s CPU 39.72s WALL ( 1553 calls) s_psi : 1.70s CPU 1.66s WALL ( 1553 calls) g_psi : 0.09s CPU 0.10s WALL ( 1148 calls) cdiaghg : 15.66s CPU 15.94s WALL ( 1526 calls) cegterg:over : 2.74s CPU 2.83s WALL ( 1148 calls) cegterg:upda : 2.11s CPU 2.16s WALL ( 1148 calls) cegterg:last : 0.77s CPU 0.75s WALL ( 378 calls) cdiaghg:chol : 0.97s CPU 0.95s WALL ( 1526 calls) cdiaghg:inve : 0.64s CPU 0.63s WALL ( 1526 calls) cdiaghg:para : 0.98s CPU 1.13s WALL ( 3052 calls) Called by h_psi: h_psi:vloc : 34.40s CPU 34.90s WALL ( 1553 calls) h_psi:vnl : 4.59s CPU 4.62s WALL ( 1553 calls) add_vuspsi : 1.92s CPU 1.91s WALL ( 1553 calls) General routines calbec : 3.60s CPU 3.61s WALL ( 1931 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 37.78s CPU 38.60s WALL ( 379888 calls) interpolate : 0.06s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 12.68s CPU 13.10s WALL ( 380453 calls) PWSCF : 1m17.42s CPU 1m20.09s WALL This run was terminated on: 18:38:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=