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 2864 1264 195 Max 69 41 12 2871 1281 198 Sum 2479 1453 413 103273 45783 7061 bravais-lattice index = 14 lattice parameter (alat) = 9.3730 a.u. unit-cell volume = 1048.9204 (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)= 9.373041 celldm(2)= 1.098790 celldm(3)= 1.159274 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 1.098790 0.000000 ) a(3) = ( 0.000000 0.000000 1.159274 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.910092 -0.000000 ) b(3) = ( 0.000000 0.000000 0.862609 ) 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 ) ( 0.5796371 ) 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 ) ( -0.5493952 ) ( 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 ) ( 0.5493952 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5796371 ) 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 ) ( 0.5796371 ) 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 ) ( 0.5493952 ) ( 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 ) ( -0.5493952 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5796371 ) 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 0.2156522), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4313043), wk = 0.0125000 k( 4) = ( 0.0000000 0.2275229 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2275229 0.2156522), wk = 0.0500000 k( 6) = ( 0.0000000 0.2275229 -0.4313043), wk = 0.0250000 k( 7) = ( 0.0000000 -0.4550459 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.4550459 0.2156522), wk = 0.0250000 k( 9) = ( 0.0000000 -0.4550459 -0.4313043), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2156522), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.4313043), wk = 0.0250000 k( 13) = ( 0.2000000 0.2275229 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2275229 0.2156522), wk = 0.1000000 k( 15) = ( 0.2000000 0.2275229 -0.4313043), wk = 0.0500000 k( 16) = ( 0.2000000 -0.4550459 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.4550459 0.2156522), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4550459 -0.4313043), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2156522), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.4313043), wk = 0.0250000 k( 22) = ( 0.4000000 0.2275229 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2275229 0.2156522), wk = 0.1000000 k( 24) = ( 0.4000000 0.2275229 -0.4313043), wk = 0.0500000 k( 25) = ( 0.4000000 -0.4550459 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.4550459 0.2156522), wk = 0.0500000 k( 27) = ( 0.4000000 -0.4550459 -0.4313043), 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: 103273 G-vectors FFT dimensions: ( 54, 60, 64) Smooth grid: 45783 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 ( 2871) G-vector shells 0.01 Mb ( 1470) 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: 24.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.2 secs total energy = -284.42779556 Ry Harris-Foulkes estimate = -285.91485465 Ry estimated scf accuracy < 2.19260314 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 14.7 secs total energy = -284.89124610 Ry Harris-Foulkes estimate = -286.01197465 Ry estimated scf accuracy < 2.33008997 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 3.1 total cpu time spent up to now is 19.3 secs total energy = -285.30312296 Ry Harris-Foulkes estimate = -285.33203551 Ry estimated scf accuracy < 0.06111630 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-05, avg # of iterations = 5.0 total cpu time spent up to now is 27.5 secs total energy = -285.37369897 Ry Harris-Foulkes estimate = -285.38309316 Ry estimated scf accuracy < 0.02227350 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 2.5 total cpu time spent up to now is 31.5 secs total energy = -285.37444116 Ry Harris-Foulkes estimate = -285.37620361 Ry estimated scf accuracy < 0.00490897 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-06, avg # of iterations = 4.4 total cpu time spent up to now is 37.9 secs total energy = -285.37642381 Ry Harris-Foulkes estimate = -285.37663661 Ry estimated scf accuracy < 0.00054086 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 42.8 secs total energy = -285.37649029 Ry Harris-Foulkes estimate = -285.37652494 Ry estimated scf accuracy < 0.00008433 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 3.2 total cpu time spent up to now is 48.7 secs total energy = -285.37652186 Ry Harris-Foulkes estimate = -285.37653313 Ry estimated scf accuracy < 0.00002761 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 1.3 total cpu time spent up to now is 52.3 secs total energy = -285.37652081 Ry Harris-Foulkes estimate = -285.37652388 Ry estimated scf accuracy < 0.00000558 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-09, avg # of iterations = 3.4 total cpu time spent up to now is 58.5 secs total energy = -285.37652443 Ry Harris-Foulkes estimate = -285.37652507 Ry estimated scf accuracy < 0.00000140 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 1.4 total cpu time spent up to now is 62.1 secs total energy = -285.37652436 Ry Harris-Foulkes estimate = -285.37652452 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-10, avg # of iterations = 3.4 total cpu time spent up to now is 68.5 secs total energy = -285.37652457 Ry Harris-Foulkes estimate = -285.37652461 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.2 total cpu time spent up to now is 72.0 secs total energy = -285.37652456 Ry Harris-Foulkes estimate = -285.37652457 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-11, avg # of iterations = 3.3 total cpu time spent up to now is 78.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5733 PWs) bands (ev): -24.5667 -24.5667 -24.4902 -24.4902 -18.9017 -18.9017 -18.8988 -18.8988 -18.8853 -18.8853 -18.7422 -18.7422 -16.8983 -16.8983 -16.8001 -16.8001 -8.1936 -8.1936 -8.1123 -8.1123 -7.2969 -7.2969 -6.7343 -6.7343 -6.6704 -6.6704 -6.4172 -6.4172 -6.0478 -6.0478 -6.0031 -6.0031 -5.9433 -5.9433 -5.8903 -5.8903 -5.8131 -5.8131 -5.7647 -5.7647 -5.5718 -5.5718 -5.4587 -5.4587 -0.9588 -0.9588 -0.5818 -0.5818 -0.5323 -0.5323 -0.4905 -0.4905 -0.4285 -0.4285 -0.4088 -0.4088 -0.2903 -0.2903 0.2953 0.2953 1.1609 1.1609 1.2198 1.2198 4.7166 4.7166 5.2387 5.2387 6.0822 6.0822 8.5551 8.5551 9.0806 9.0806 9.6329 9.6329 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 0.2157 ( 5706 PWs) bands (ev): -24.5549 -24.5549 -24.5008 -24.5008 -18.9043 -18.9043 -18.8884 -18.8884 -18.8789 -18.8789 -18.7733 -18.7733 -16.8739 -16.8739 -16.8050 -16.8050 -8.2571 -8.2571 -8.2191 -8.2191 -7.2124 -7.2124 -6.7690 -6.7690 -6.6251 -6.6251 -6.4622 -6.4622 -5.9907 -5.9907 -5.9844 -5.9844 -5.9132 -5.9132 -5.9072 -5.9072 -5.7504 -5.7504 -5.7358 -5.7358 -5.4764 -5.4764 -5.4201 -5.4201 -0.7929 -0.7929 -0.6895 -0.6895 -0.6202 -0.6202 -0.5476 -0.5476 -0.5333 -0.5333 -0.3936 -0.3936 -0.3256 -0.3256 0.1169 0.1169 1.0868 1.0868 1.1234 1.1234 4.8134 4.8134 5.1757 5.1757 6.5244 6.5244 8.3448 8.3448 9.3343 9.3343 9.9348 9.9348 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 0.0000-0.4313 ( 5712 PWs) bands (ev): -24.5273 -24.5273 -24.5273 -24.5273 -18.8966 -18.8966 -18.8966 -18.8966 -18.8342 -18.8342 -18.8342 -18.8342 -16.8298 -16.8298 -16.8298 -16.8298 -8.3117 -8.3117 -8.3117 -8.3117 -6.9982 -6.9982 -6.9982 -6.9982 -6.5489 -6.5489 -6.5489 -6.5489 -5.9553 -5.9553 -5.9553 -5.9553 -5.8338 -5.8338 -5.8338 -5.8338 -5.6991 -5.6991 -5.6991 -5.6991 -5.4144 -5.4144 -5.4144 -5.4144 -0.7785 -0.7785 -0.7785 -0.7785 -0.6047 -0.6047 -0.6047 -0.6047 -0.4610 -0.4610 -0.4610 -0.4610 -0.2426 -0.2426 -0.2426 -0.2426 1.0231 1.0231 1.0231 1.0231 5.0111 5.0111 5.0111 5.0111 7.4995 7.4995 7.4995 7.4995 9.7790 9.7790 9.7790 9.7790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2275-0.0000 ( 5694 PWs) bands (ev): -24.5553 -24.5553 -24.5012 -24.5012 -18.8967 -18.8967 -18.8873 -18.8873 -18.8785 -18.8785 -18.7659 -18.7659 -16.8850 -16.8850 -16.8155 -16.8155 -8.2233 -8.2233 -8.1957 -8.1957 -7.0432 -7.0432 -6.6874 -6.6874 -6.6776 -6.6776 -6.4621 -6.4621 -6.2868 -6.2868 -6.1314 -6.1314 -6.0122 -6.0122 -5.8805 -5.8805 -5.7055 -5.7055 -5.5836 -5.5836 -5.5604 -5.5604 -5.4789 -5.4789 -0.9204 -0.9204 -0.6497 -0.6497 -0.5926 -0.5926 -0.5133 -0.5133 -0.2952 -0.2952 -0.2894 -0.2894 -0.2499 -0.2499 0.1973 0.1973 1.1764 1.1764 1.2102 1.2102 4.7023 4.7023 4.9514 4.9514 6.7063 6.7063 8.6585 8.6585 8.9441 8.9441 9.7388 9.7389 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 0.2275 0.2157 ( 5717 PWs) bands (ev): -24.5467 -24.5467 -24.5084 -24.5084 -18.8968 -18.8968 -18.8889 -18.8889 -18.8691 -18.8691 -18.7910 -18.7910 -16.8646 -16.8646 -16.8158 -16.8158 -8.2915 -8.2915 -8.2821 -8.2821 -6.9959 -6.9959 -6.7310 -6.7310 -6.6015 -6.6015 -6.4831 -6.4831 -6.2535 -6.2535 -6.1284 -6.1284 -5.9519 -5.9519 -5.8793 -5.8793 -5.6784 -5.6784 -5.6077 -5.6077 -5.4432 -5.4432 -5.4014 -5.4014 -0.8606 -0.8606 -0.7333 -0.7333 -0.6017 -0.6017 -0.5766 -0.5766 -0.4210 -0.4210 -0.2810 -0.2810 -0.2789 -0.2789 0.0555 0.0555 1.0962 1.0962 1.1165 1.1165 4.7835 4.7835 4.9694 4.9694 7.0612 7.0612 8.6236 8.6236 9.0379 9.0379 9.8392 9.8392 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 0.2275-0.4313 ( 5700 PWs) bands (ev): -24.5269 -24.5269 -24.5269 -24.5269 -18.8934 -18.8934 -18.8934 -18.8934 -18.8381 -18.8381 -18.8380 -18.8380 -16.8302 -16.8302 -16.8302 -16.8302 -8.3557 -8.3557 -8.3557 -8.3557 -6.8598 -6.8598 -6.8598 -6.8598 -6.5520 -6.5520 -6.5516 -6.5516 -6.1779 -6.1779 -6.1775 -6.1775 -5.8230 -5.8230 -5.8230 -5.8230 -5.6319 -5.6319 -5.6309 -5.6309 -5.3627 -5.3627 -5.3617 -5.3617 -0.7829 -0.7829 -0.7824 -0.7824 -0.7048 -0.7048 -0.7038 -0.7038 -0.3651 -0.3651 -0.3632 -0.3632 -0.1893 -0.1893 -0.1874 -0.1874 1.0218 1.0218 1.0224 1.0224 4.9201 4.9201 4.9202 4.9202 7.8829 7.8829 7.8839 7.8839 9.5379 9.5379 9.5408 9.5408 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 = 0.0000-0.4550 0.0000 ( 5726 PWs) bands (ev): -24.5280 -24.5280 -24.5280 -24.5280 -18.8918 -18.8918 -18.8918 -18.8918 -18.8226 -18.8226 -18.8226 -18.8226 -16.8513 -16.8513 -16.8513 -16.8513 -8.2541 -8.2541 -8.2541 -8.2541 -6.6342 -6.6342 -6.6342 -6.6342 -6.5740 -6.5740 -6.5740 -6.5740 -6.4887 -6.4887 -6.4887 -6.4887 -5.9452 -5.9452 -5.9452 -5.9452 -5.5503 -5.5503 -5.5503 -5.5503 -5.5239 -5.5239 -5.5239 -5.5239 -0.7991 -0.7991 -0.7991 -0.7991 -0.5722 -0.5722 -0.5722 -0.5722 -0.2068 -0.2068 -0.2068 -0.2068 -0.0349 -0.0349 -0.0349 -0.0349 1.1946 1.1946 1.1946 1.1946 4.7337 4.7337 4.7337 4.7337 7.7895 7.7895 7.7895 7.7895 9.4820 9.4820 9.4820 9.4820 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 = 0.0000-0.4550 0.2157 ( 5704 PWs) bands (ev): -24.5272 -24.5272 -24.5272 -24.5272 -18.8909 -18.8909 -18.8907 -18.8907 -18.8325 -18.8325 -18.8324 -18.8324 -16.8409 -16.8409 -16.8409 -16.8409 -8.3284 -8.3284 -8.3282 -8.3282 -6.6379 -6.6379 -6.6371 -6.6371 -6.5389 -6.5389 -6.5351 -6.5351 -6.4738 -6.4738 -6.4732 -6.4732 -5.9084 -5.9084 -5.9016 -5.9016 -5.5864 -5.5864 -5.5844 -5.5844 -5.4014 -5.4014 -5.4003 -5.4003 -0.8418 -0.8418 -0.8314 -0.8314 -0.6177 -0.6177 -0.6040 -0.6040 -0.2186 -0.2186 -0.2166 -0.2166 -0.1409 -0.1409 -0.1356 -0.1356 1.1066 1.1066 1.1069 1.1069 4.7888 4.7888 4.7888 4.7888 8.1040 8.1040 8.1047 8.1047 9.2579 9.2579 9.2605 9.2605 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 = 0.0000-0.4550-0.4313 ( 5708 PWs) bands (ev): -24.5265 -24.5265 -24.5265 -24.5265 -18.8897 -18.8897 -18.8897 -18.8897 -18.8424 -18.8424 -18.8424 -18.8424 -16.8307 -16.8307 -16.8307 -16.8307 -8.3953 -8.3953 -8.3953 -8.3953 -6.6175 -6.6175 -6.6175 -6.6175 -6.5478 -6.5478 -6.5478 -6.5478 -6.4663 -6.4663 -6.4663 -6.4663 -5.8221 -5.8221 -5.8221 -5.8221 -5.5834 -5.5834 -5.5834 -5.5834 -5.3296 -5.3296 -5.3296 -5.3296 -0.7881 -0.7881 -0.7881 -0.7881 -0.7729 -0.7729 -0.7729 -0.7729 -0.2333 -0.2333 -0.2333 -0.2333 -0.1976 -0.1976 -0.1976 -0.1976 1.0208 1.0208 1.0208 1.0208 4.8409 4.8409 4.8409 4.8409 8.7034 8.7034 8.7034 8.7034 8.7800 8.7800 8.7800 8.7800 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 ( 5711 PWs) bands (ev): -24.5632 -24.5632 -24.4876 -24.4876 -18.9233 -18.9233 -18.9005 -18.9005 -18.8970 -18.8970 -18.7414 -18.7414 -16.8807 -16.8807 -16.7973 -16.7973 -8.2041 -8.2041 -8.0425 -8.0425 -7.2171 -7.2171 -6.8718 -6.8718 -6.6344 -6.6344 -6.4778 -6.4778 -6.2189 -6.2189 -6.1184 -6.1184 -6.1004 -6.1004 -5.9479 -5.9479 -5.6318 -5.6318 -5.4667 -5.4667 -5.4452 -5.4452 -5.3549 -5.3549 -0.9495 -0.9495 -0.7807 -0.7807 -0.6682 -0.6682 -0.6283 -0.6283 -0.4363 -0.4363 -0.4133 -0.4133 -0.2756 -0.2756 0.2896 0.2896 1.2062 1.2062 1.2868 1.2868 4.7351 4.7351 5.2718 5.2718 6.4970 6.4970 8.6778 8.6778 9.3655 9.3655 9.5022 9.5022 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 0.2157 ( 5701 PWs) bands (ev): -24.5517 -24.5517 -24.4982 -24.4982 -18.9210 -18.9210 -18.9010 -18.9010 -18.8808 -18.8808 -18.7706 -18.7706 -16.8644 -16.8644 -16.8059 -16.8059 -8.2044 -8.2044 -8.1084 -8.1084 -7.1361 -7.1361 -6.7407 -6.7407 -6.7211 -6.7211 -6.5173 -6.5173 -6.2243 -6.2243 -6.1053 -6.1053 -6.0862 -6.0862 -5.9787 -5.9787 -5.6068 -5.6068 -5.4907 -5.4907 -5.3765 -5.3765 -5.3282 -5.3282 -0.8355 -0.8355 -0.7869 -0.7869 -0.7317 -0.7317 -0.6351 -0.6351 -0.5356 -0.5356 -0.3825 -0.3825 -0.3102 -0.3102 0.1118 0.1118 1.1506 1.1506 1.2064 1.2064 4.8415 4.8415 5.2147 5.2147 6.8562 6.8562 8.4512 8.4512 9.4645 9.4645 9.8915 9.8915 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 = 0.2000-0.0000-0.4313 ( 5688 PWs) bands (ev): -24.5244 -24.5244 -24.5244 -24.5244 -18.9109 -18.9109 -18.9109 -18.9109 -18.8313 -18.8313 -18.8313 -18.8313 -16.8313 -16.8313 -16.8313 -16.8313 -8.1834 -8.1834 -8.1834 -8.1834 -6.9326 -6.9326 -6.9326 -6.9326 -6.6159 -6.6159 -6.6159 -6.6159 -6.1192 -6.1192 -6.1192 -6.1192 -6.0396 -6.0396 -6.0396 -6.0396 -5.5177 -5.5177 -5.5177 -5.5177 -5.3514 -5.3514 -5.3514 -5.3514 -0.7911 -0.7911 -0.7911 -0.7911 -0.6889 -0.6889 -0.6889 -0.6889 -0.4550 -0.4550 -0.4550 -0.4550 -0.2380 -0.2380 -0.2380 -0.2380 1.1138 1.1138 1.1138 1.1138 5.0523 5.0523 5.0523 5.0523 7.6849 7.6849 7.6849 7.6849 9.6716 9.6716 9.6716 9.6716 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 0.2275-0.0000 ( 5692 PWs) bands (ev): -24.5520 -24.5520 -24.4985 -24.4985 -18.9183 -18.9183 -18.9001 -18.9001 -18.8771 -18.8771 -18.7650 -18.7650 -16.8712 -16.8712 -16.8122 -16.8122 -8.2169 -8.2169 -8.1316 -8.1316 -6.9813 -6.9813 -6.8156 -6.8156 -6.7014 -6.7014 -6.5367 -6.5367 -6.4483 -6.4483 -6.1424 -6.1424 -6.0291 -6.0291 -5.8861 -5.8861 -5.5764 -5.5764 -5.4506 -5.4506 -5.4351 -5.4351 -5.3709 -5.3709 -0.9215 -0.9215 -0.7826 -0.7826 -0.6965 -0.6965 -0.6845 -0.6845 -0.3619 -0.3619 -0.3134 -0.3134 -0.2582 -0.2582 0.1924 0.1924 1.2248 1.2248 1.2761 1.2761 4.7429 4.7429 5.0563 5.0563 7.0265 7.0265 8.9137 8.9137 9.0712 9.0712 9.5225 9.5225 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 0.2275 0.2157 ( 5704 PWs) bands (ev): -24.5436 -24.5436 -24.5057 -24.5057 -18.9147 -18.9147 -18.9017 -18.9017 -18.8674 -18.8674 -18.7882 -18.7882 -16.8583 -16.8583 -16.8169 -16.8169 -8.2223 -8.2223 -8.1722 -8.1722 -6.9589 -6.9589 -6.8198 -6.8198 -6.6260 -6.6260 -6.5799 -6.5799 -6.3276 -6.3276 -6.1411 -6.1411 -6.1102 -6.1102 -5.9415 -5.9415 -5.5580 -5.5580 -5.4691 -5.4691 -5.3541 -5.3541 -5.3270 -5.3270 -0.9020 -0.9020 -0.7959 -0.7959 -0.7240 -0.7240 -0.6616 -0.6616 -0.4026 -0.4026 -0.3473 -0.3473 -0.2823 -0.2823 0.0444 0.0444 1.1640 1.1640 1.1996 1.1996 4.8365 4.8365 5.0604 5.0604 7.3169 7.3169 8.6994 8.6994 9.1891 9.1891 9.5970 9.5970 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 0.2275-0.4313 ( 5698 PWs) bands (ev): -24.5240 -24.5240 -24.5240 -24.5240 -18.9074 -18.9074 -18.9074 -18.9074 -18.8343 -18.8343 -18.8343 -18.8343 -16.8336 -16.8336 -16.8335 -16.8335 -8.2171 -8.2171 -8.2171 -8.2171 -6.8928 -6.8928 -6.8918 -6.8918 -6.5723 -6.5723 -6.5709 -6.5709 -6.2301 -6.2301 -6.2301 -6.2301 -6.0244 -6.0244 -6.0242 -6.0242 -5.4850 -5.4850 -5.4843 -5.4843 -5.3283 -5.3283 -5.3274 -5.3274 -0.8033 -0.8033 -0.8028 -0.8028 -0.7502 -0.7502 -0.7488 -0.7488 -0.3802 -0.3802 -0.3786 -0.3786 -0.2248 -0.2248 -0.2237 -0.2237 1.1157 1.1157 1.1162 1.1162 4.9949 4.9949 4.9950 4.9950 8.0095 8.0095 8.0104 8.0104 9.4425 9.4425 9.4455 9.4455 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 = 0.2000-0.4550 0.0000 ( 5708 PWs) bands (ev): -24.5251 -24.5251 -24.5251 -24.5251 -18.9080 -18.9080 -18.9080 -18.9080 -18.8214 -18.8214 -18.8214 -18.8214 -16.8444 -16.8444 -16.8444 -16.8444 -8.2141 -8.2141 -8.2141 -8.2141 -6.7039 -6.7039 -6.7039 -6.7039 -6.6774 -6.6774 -6.6774 -6.6774 -6.4906 -6.4906 -6.4906 -6.4906 -5.8870 -5.8870 -5.8870 -5.8870 -5.4779 -5.4779 -5.4779 -5.4779 -5.4058 -5.4058 -5.4058 -5.4058 -0.8218 -0.8218 -0.8218 -0.8218 -0.7470 -0.7470 -0.7470 -0.7470 -0.2773 -0.2773 -0.2773 -0.2773 -0.0473 -0.0473 -0.0473 -0.0473 1.2532 1.2532 1.2532 1.2532 4.8262 4.8262 4.8262 4.8262 8.0687 8.0687 8.0687 8.0687 9.4250 9.4250 9.4250 9.4250 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 = 0.2000-0.4550 0.2157 ( 5710 PWs) bands (ev): -24.5244 -24.5244 -24.5244 -24.5244 -18.9059 -18.9059 -18.9058 -18.9058 -18.8295 -18.8295 -18.8294 -18.8294 -16.8401 -16.8401 -16.8401 -16.8401 -8.2319 -8.2319 -8.2318 -8.2318 -6.8224 -6.8224 -6.8219 -6.8219 -6.5300 -6.5300 -6.5289 -6.5289 -6.4275 -6.4275 -6.4263 -6.4263 -5.9762 -5.9762 -5.9721 -5.9721 -5.4780 -5.4780 -5.4761 -5.4761 -5.3358 -5.3358 -5.3326 -5.3326 -0.8843 -0.8843 -0.8797 -0.8797 -0.7056 -0.7056 -0.6982 -0.6982 -0.2874 -0.2874 -0.2857 -0.2857 -0.1492 -0.1492 -0.1444 -0.1444 1.1842 1.1842 1.1844 1.1844 4.8853 4.8853 4.8853 4.8853 8.2825 8.2825 8.2828 8.2828 9.1859 9.1859 9.1881 9.1881 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 = 0.2000-0.4550-0.4313 ( 5712 PWs) bands (ev): -24.5237 -24.5237 -24.5237 -24.5237 -18.9035 -18.9035 -18.9035 -18.9035 -18.8377 -18.8377 -18.8377 -18.8377 -16.8358 -16.8358 -16.8358 -16.8358 -8.2480 -8.2480 -8.2480 -8.2480 -6.8602 -6.8602 -6.8602 -6.8602 -6.5142 -6.5142 -6.5142 -6.5142 -6.3129 -6.3129 -6.3129 -6.3129 -6.0368 -6.0368 -6.0368 -6.0368 -5.4505 -5.4505 -5.4505 -5.4505 -5.3136 -5.3136 -5.3136 -5.3136 -0.8134 -0.8134 -0.8134 -0.8134 -0.7955 -0.7955 -0.7955 -0.7955 -0.2937 -0.2937 -0.2937 -0.2937 -0.2360 -0.2360 -0.2360 -0.2360 1.1176 1.1176 1.1176 1.1176 4.9436 4.9436 4.9436 4.9436 8.6532 8.6532 8.6532 8.6532 8.8358 8.8358 8.8358 8.8358 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 ( 5718 PWs) bands (ev): -24.5576 -24.5576 -24.4835 -24.4835 -18.9618 -18.9618 -18.9172 -18.9172 -18.8975 -18.8975 -18.7401 -18.7401 -16.8530 -16.8530 -16.7928 -16.7928 -8.2120 -8.2120 -7.9537 -7.9537 -7.0394 -7.0394 -7.0316 -7.0316 -6.6216 -6.6216 -6.5769 -6.5769 -6.3687 -6.3687 -6.2119 -6.2119 -6.1447 -6.1447 -6.0974 -6.0974 -5.4407 -5.4407 -5.2624 -5.2624 -5.2388 -5.2388 -5.2174 -5.2174 -1.1473 -1.1473 -0.9636 -0.9636 -0.9340 -0.9340 -0.7087 -0.7087 -0.4817 -0.4817 -0.3853 -0.3853 -0.2573 -0.2573 0.2803 0.2803 1.2873 1.2873 1.3928 1.3928 4.7665 4.7665 5.3251 5.3251 7.4666 7.4666 8.4892 8.4892 9.1879 9.1879 9.9663 9.9672 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 0.2157 ( 5712 PWs) bands (ev): -24.5463 -24.5463 -24.4939 -24.4939 -18.9528 -18.9528 -18.9212 -18.9212 -18.8780 -18.8780 -18.7666 -18.7666 -16.8496 -16.8496 -16.8073 -16.8073 -8.1047 -8.1047 -7.9125 -7.9125 -6.9597 -6.9597 -6.9240 -6.9240 -6.6535 -6.6535 -6.5955 -6.5955 -6.4499 -6.4499 -6.2632 -6.2632 -6.2298 -6.2298 -6.1409 -6.1409 -5.4590 -5.4590 -5.3194 -5.3194 -5.2447 -5.2447 -5.2055 -5.2055 -1.0590 -1.0590 -0.9333 -0.9333 -0.7774 -0.7774 -0.7216 -0.7216 -0.5643 -0.5643 -0.3570 -0.3570 -0.2937 -0.2937 0.1030 0.1030 1.2555 1.2555 1.3313 1.3313 4.8881 4.8881 5.2781 5.2781 7.6710 7.6710 8.5167 8.5167 9.1837 9.1837 9.6101 9.6101 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 = 0.4000-0.0000-0.4313 ( 5718 PWs) bands (ev): -24.5197 -24.5197 -24.5197 -24.5197 -18.9346 -18.9346 -18.9346 -18.9346 -18.8257 -18.8257 -18.8257 -18.8257 -16.8340 -16.8340 -16.8340 -16.8340 -7.9245 -7.9245 -7.9245 -7.9245 -6.7897 -6.7897 -6.7897 -6.7897 -6.7329 -6.7329 -6.7329 -6.7329 -6.4390 -6.4390 -6.4390 -6.4390 -6.2128 -6.2128 -6.2128 -6.2128 -5.4220 -5.4220 -5.4220 -5.4220 -5.2339 -5.2339 -5.2339 -5.2339 -0.8358 -0.8358 -0.8358 -0.8358 -0.7932 -0.7932 -0.7932 -0.7932 -0.4445 -0.4445 -0.4445 -0.4445 -0.2316 -0.2316 -0.2316 -0.2316 1.2506 1.2506 1.2506 1.2506 5.1197 5.1197 5.1197 5.1197 8.1493 8.1493 8.1493 8.1493 9.2991 9.2991 9.2991 9.2991 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 0.2275-0.0000 ( 5720 PWs) bands (ev): -24.5466 -24.5466 -24.4942 -24.4942 -18.9525 -18.9525 -18.9209 -18.9209 -18.8748 -18.8748 -18.7635 -18.7635 -16.8495 -16.8495 -16.8069 -16.8069 -8.2085 -8.2085 -8.0444 -8.0444 -6.9742 -6.9742 -6.9261 -6.9261 -6.6472 -6.6472 -6.6269 -6.6269 -6.4974 -6.4974 -6.2196 -6.2196 -6.1726 -6.1726 -5.9193 -5.9193 -5.4021 -5.4021 -5.2586 -5.2586 -5.2527 -5.2527 -5.2269 -5.2269 -1.1172 -1.1172 -0.9564 -0.9564 -0.9236 -0.9236 -0.7603 -0.7603 -0.4238 -0.4238 -0.3486 -0.3486 -0.2903 -0.2903 0.1853 0.1853 1.3102 1.3102 1.3810 1.3810 4.8083 4.8083 5.2033 5.2033 7.8053 7.8053 8.6610 8.6610 9.3592 9.3592 9.6770 9.6770 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 0.2275 0.2157 ( 5706 PWs) bands (ev): -24.5385 -24.5385 -24.5014 -24.5014 -18.9444 -18.9444 -18.9224 -18.9224 -18.8631 -18.8631 -18.7840 -18.7840 -16.8486 -16.8486 -16.8187 -16.8187 -8.0998 -8.0998 -7.9730 -7.9730 -6.9620 -6.9620 -6.9089 -6.9089 -6.6906 -6.6906 -6.5925 -6.5925 -6.5147 -6.5147 -6.2670 -6.2670 -6.1999 -6.1999 -5.9957 -5.9957 -5.4232 -5.4232 -5.3146 -5.3146 -5.2513 -5.2513 -5.2174 -5.2174 -1.0455 -1.0455 -0.9258 -0.9258 -0.8239 -0.8239 -0.7559 -0.7559 -0.4208 -0.4208 -0.3930 -0.3930 -0.3179 -0.3179 0.0302 0.0302 1.2742 1.2742 1.3256 1.3256 4.9222 4.9222 5.2005 5.2005 7.9490 7.9490 8.6685 8.6685 9.1065 9.1065 9.4056 9.4056 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 0.2275-0.4313 ( 5706 PWs) bands (ev): -24.5194 -24.5194 -24.5194 -24.5194 -18.9302 -18.9302 -18.9302 -18.9302 -18.8278 -18.8278 -18.8278 -18.8278 -16.8390 -16.8390 -16.8390 -16.8390 -7.9302 -7.9302 -7.9302 -7.9302 -6.9675 -6.9675 -6.9654 -6.9654 -6.6389 -6.6389 -6.6368 -6.6368 -6.4299 -6.4299 -6.4279 -6.4279 -6.1165 -6.1165 -6.1146 -6.1146 -5.3928 -5.3928 -5.3922 -5.3922 -5.2527 -5.2527 -5.2520 -5.2520 -0.8494 -0.8494 -0.8489 -0.8489 -0.8134 -0.8134 -0.8123 -0.8123 -0.3961 -0.3961 -0.3945 -0.3945 -0.2787 -0.2787 -0.2786 -0.2786 1.2579 1.2579 1.2583 1.2583 5.1160 5.1160 5.1163 5.1163 8.3210 8.3210 8.3216 8.3216 9.1290 9.1290 9.1317 9.1317 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 = 0.4000-0.4550 0.0000 ( 5694 PWs) bands (ev): -24.5203 -24.5203 -24.5203 -24.5203 -18.9339 -18.9339 -18.9339 -18.9339 -18.8195 -18.8195 -18.8195 -18.8195 -16.8335 -16.8335 -16.8335 -16.8335 -8.1637 -8.1637 -8.1637 -8.1637 -6.8133 -6.8133 -6.8133 -6.8133 -6.7631 -6.7631 -6.7631 -6.7631 -6.4325 -6.4325 -6.4325 -6.4325 -5.9333 -5.9333 -5.9333 -5.9333 -5.3166 -5.3166 -5.3166 -5.3166 -5.2455 -5.2455 -5.2455 -5.2455 -1.0243 -1.0243 -1.0243 -1.0243 -0.8604 -0.8604 -0.8604 -0.8604 -0.3861 -0.3861 -0.3861 -0.3861 -0.0642 -0.0642 -0.0642 -0.0642 1.3503 1.3503 1.3503 1.3503 4.9671 4.9671 4.9671 4.9671 8.6514 8.6514 8.6514 8.6514 9.1558 9.1558 9.1558 9.1558 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 = 0.4000-0.4550 0.2157 ( 5698 PWs) bands (ev): -24.5197 -24.5197 -24.5197 -24.5197 -18.9299 -18.9299 -18.9298 -18.9298 -18.8248 -18.8248 -18.8247 -18.8247 -16.8388 -16.8388 -16.8388 -16.8388 -8.0618 -8.0618 -8.0617 -8.0617 -6.9155 -6.9155 -6.9146 -6.9146 -6.7397 -6.7397 -6.7394 -6.7394 -6.3576 -6.3576 -6.3574 -6.3574 -6.0147 -6.0147 -6.0120 -6.0120 -5.3500 -5.3500 -5.3471 -5.3471 -5.2463 -5.2463 -5.2418 -5.2418 -0.9856 -0.9856 -0.9760 -0.9760 -0.8164 -0.8164 -0.8091 -0.8091 -0.3962 -0.3962 -0.3948 -0.3948 -0.1626 -0.1626 -0.1586 -0.1586 1.3058 1.3058 1.3059 1.3059 5.0394 5.0394 5.0394 5.0394 8.5868 8.5868 8.5872 8.5872 9.0232 9.0232 9.0243 9.0243 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 = 0.4000-0.4550-0.4313 ( 5720 PWs) bands (ev): -24.5191 -24.5191 -24.5191 -24.5191 -18.9257 -18.9257 -18.9257 -18.9257 -18.8301 -18.8301 -18.8301 -18.8301 -16.8441 -16.8441 -16.8441 -16.8441 -7.9357 -7.9357 -7.9357 -7.9357 -7.0290 -7.0290 -7.0290 -7.0290 -6.7433 -6.7433 -6.7433 -6.7433 -6.1935 -6.1935 -6.1935 -6.1935 -6.1594 -6.1594 -6.1594 -6.1594 -5.3463 -5.3463 -5.3463 -5.3463 -5.2858 -5.2858 -5.2858 -5.2858 -0.8482 -0.8482 -0.8482 -0.8482 -0.8342 -0.8342 -0.8342 -0.8342 -0.3888 -0.3888 -0.3888 -0.3888 -0.2940 -0.2940 -0.2940 -0.2940 1.2651 1.2651 1.2651 1.2651 5.1123 5.1123 5.1123 5.1123 8.5356 8.5356 8.5356 8.5356 8.9225 8.9225 8.9225 8.9225 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 3.5091 ev ! total energy = -285.37652458 Ry Harris-Foulkes estimate = -285.37652458 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.27753064 Ry hartree contribution = 114.44400696 Ry xc contribution = -73.09140945 Ry ewald contribution = -150.45159145 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file H4N2O3.save init_run : 1.79s CPU 1.85s WALL ( 1 calls) electrons : 74.33s CPU 75.45s WALL ( 1 calls) Called by init_run: wfcinit : 1.61s CPU 1.64s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 65.77s CPU 66.72s WALL ( 14 calls) sum_band : 8.18s CPU 8.31s WALL ( 14 calls) v_of_rho : 0.06s 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 : 0.21s CPU 0.23s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.18s WALL ( 783 calls) cegterg : 64.53s CPU 65.27s 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 : 40.38s CPU 40.90s WALL ( 1520 calls) s_psi : 1.64s CPU 1.72s WALL ( 1520 calls) g_psi : 0.11s CPU 0.10s WALL ( 1115 calls) cdiaghg : 15.75s CPU 15.85s WALL ( 1493 calls) cegterg:over : 2.94s CPU 2.95s WALL ( 1115 calls) cegterg:upda : 2.20s CPU 2.20s WALL ( 1115 calls) cegterg:last : 0.69s CPU 0.74s WALL ( 378 calls) cdiaghg:chol : 0.98s CPU 0.94s WALL ( 1493 calls) cdiaghg:inve : 0.66s CPU 0.63s WALL ( 1493 calls) cdiaghg:para : 1.19s CPU 1.15s WALL ( 2986 calls) Called by h_psi: h_psi:vloc : 35.56s CPU 36.02s WALL ( 1520 calls) h_psi:vnl : 4.64s CPU 4.67s WALL ( 1520 calls) add_vuspsi : 2.03s CPU 1.97s WALL ( 1520 calls) General routines calbec : 3.45s CPU 3.57s WALL ( 1898 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 39.30s CPU 39.75s WALL ( 386372 calls) interpolate : 0.08s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 13.58s CPU 13.66s WALL ( 386937 calls) PWSCF : 1m18.92s CPU 1m21.30s WALL This run was terminated on: 18:38:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=