Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:35:19 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 86 49 14 4082 1767 268 Max 88 50 15 4085 1782 272 Sum 3105 1775 507 146959 63831 9739 bravais-lattice index = 14 lattice parameter (alat) = 11.4097 a.u. unit-cell volume = 1513.4605 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 11.409732 celldm(2)= 1.000000 celldm(3)= 1.091512 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.358567 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.358567 0.933504 0.000000 ) a(3) = ( 0.000000 0.000000 1.091512 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.384109 -0.000000 ) b(2) = ( 0.000000 1.071233 -0.000000 ) b(3) = ( 0.000000 0.000000 0.916160 ) PseudoPot. # 1 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /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 H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5457561 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2290401), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4580801), wk = 0.0100000 k( 4) = ( 0.0000000 0.2142466 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2142466 0.2290401), wk = 0.0400000 k( 6) = ( 0.0000000 0.2142466 -0.4580801), wk = 0.0200000 k( 7) = ( 0.0000000 0.4284931 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4284931 0.2290401), wk = 0.0400000 k( 9) = ( 0.0000000 0.4284931 -0.4580801), wk = 0.0200000 k( 10) = ( 0.2000000 0.0768218 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0768218 0.2290401), wk = 0.0400000 k( 12) = ( 0.2000000 0.0768218 -0.4580801), wk = 0.0200000 k( 13) = ( 0.2000000 0.2910683 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2910683 0.2290401), wk = 0.0400000 k( 15) = ( 0.2000000 0.2910683 -0.4580801), wk = 0.0200000 k( 16) = ( 0.2000000 0.5053149 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.5053149 0.2290401), wk = 0.0400000 k( 18) = ( 0.2000000 0.5053149 -0.4580801), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3516713 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3516713 0.2290401), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3516713 -0.4580801), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1374248 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1374248 0.2290401), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1374248 -0.4580801), wk = 0.0200000 k( 25) = ( 0.4000000 0.1536436 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.1536436 0.2290401), wk = 0.0400000 k( 27) = ( 0.4000000 0.1536436 -0.4580801), wk = 0.0200000 k( 28) = ( 0.4000000 0.3678901 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.3678901 0.2290401), wk = 0.0400000 k( 30) = ( 0.4000000 0.3678901 -0.4580801), wk = 0.0200000 k( 31) = ( 0.4000000 0.5821367 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.5821367 0.2290401), wk = 0.0400000 k( 33) = ( 0.4000000 0.5821367 -0.4580801), wk = 0.0200000 k( 34) = ( 0.4000000 -0.2748495 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.2748495 0.2290401), wk = 0.0400000 k( 36) = ( 0.4000000 -0.2748495 -0.4580801), wk = 0.0200000 k( 37) = ( 0.4000000 -0.0606030 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.0606030 0.2290401), wk = 0.0400000 k( 39) = ( 0.4000000 -0.0606030 -0.4580801), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0400000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 Dense grid: 146959 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 63831 G-vectors FFT dimensions: ( 50, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 466, 76) NL pseudopotentials 0.65 Mb ( 233, 184) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4082) G-vector shells 0.02 Mb ( 2084) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 466, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.43 Mb ( 184, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 63.96214, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 22.9 secs total energy = -255.50888485 Ry Harris-Foulkes estimate = -260.54837925 Ry estimated scf accuracy < 6.99120646 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 35.3 secs total energy = -256.99786181 Ry Harris-Foulkes estimate = -259.40798308 Ry estimated scf accuracy < 4.66810879 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.2 secs total energy = -258.05581054 Ry Harris-Foulkes estimate = -258.17414490 Ry estimated scf accuracy < 0.25756905 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 4.3 total cpu time spent up to now is 59.8 secs total energy = -258.10150357 Ry Harris-Foulkes estimate = -258.11041177 Ry estimated scf accuracy < 0.02320542 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 5.8 total cpu time spent up to now is 74.7 secs total energy = -258.10464548 Ry Harris-Foulkes estimate = -258.10486690 Ry estimated scf accuracy < 0.00063014 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-07, avg # of iterations = 5.5 total cpu time spent up to now is 88.5 secs total energy = -258.10479345 Ry Harris-Foulkes estimate = -258.10479079 Ry estimated scf accuracy < 0.00002867 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 2.8 total cpu time spent up to now is 99.8 secs total energy = -258.10479964 Ry Harris-Foulkes estimate = -258.10479943 Ry estimated scf accuracy < 0.00000060 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-10, avg # of iterations = 2.8 total cpu time spent up to now is 111.7 secs total energy = -258.10479977 Ry Harris-Foulkes estimate = -258.10479978 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 123.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7975 PWs) bands (ev): -27.4206 -27.4206 -27.3707 -27.3707 -17.7225 -17.7225 -17.6125 -17.6125 -17.5752 -17.5752 -17.5282 -17.5282 -14.9576 -14.9576 -14.9370 -14.9370 -11.2094 -11.2094 -11.1127 -11.1127 -10.9772 -10.9772 -10.8878 -10.8878 -10.8501 -10.8501 -10.6231 -10.6231 -7.4571 -7.4571 -7.4296 -7.4296 -7.2269 -7.2269 -7.1606 -7.1606 -7.1580 -7.1580 -7.0456 -7.0456 -6.9368 -6.9368 -6.8815 -6.8815 -5.0484 -5.0484 -4.6736 -4.6736 -1.1916 -1.1916 -1.0504 -1.0504 -0.9338 -0.9338 -0.8572 -0.8572 -0.3551 -0.3551 0.0938 0.0938 1.7052 1.7052 1.7405 1.7405 4.4361 4.4361 7.2571 7.2571 7.4188 7.4188 7.6905 7.6905 8.2371 8.2371 8.3985 8.3985 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 0.2290 ( 7975 PWs) bands (ev): -27.4133 -27.4133 -27.3781 -27.3781 -17.7028 -17.7028 -17.5996 -17.5996 -17.5990 -17.5989 -17.5383 -17.5383 -14.9547 -14.9545 -14.9401 -14.9400 -11.2047 -11.1818 -11.1354 -11.1166 -10.9820 -10.9198 -10.9113 -10.8829 -10.8505 -10.8166 -10.6725 -10.6575 -7.4206 -7.4194 -7.3695 -7.3686 -7.2173 -7.2158 -7.1862 -7.1852 -7.1757 -7.1742 -7.0343 -7.0335 -6.9769 -6.9752 -6.9173 -6.9153 -4.9970 -4.9969 -4.7341 -4.7339 -1.1580 -1.1576 -1.0209 -1.0196 -0.9773 -0.9771 -0.8832 -0.8821 -0.2903 -0.2889 0.0239 0.0256 1.7172 1.7176 1.7430 1.7432 4.7091 4.7091 6.4088 6.4090 7.4976 7.4990 8.1858 8.1874 8.2945 8.2964 8.3655 8.3656 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 0.0000-0.4581 ( 8006 PWs) bands (ev): -27.3958 -27.3958 -27.3958 -27.3958 -17.6532 -17.6532 -17.6532 -17.6532 -17.5673 -17.5673 -17.5673 -17.5673 -14.9475 -14.9475 -14.9473 -14.9473 -11.1731 -11.1731 -11.1438 -11.1438 -10.9488 -10.9488 -10.8831 -10.8831 -10.7795 -10.7795 -10.7432 -10.7432 -7.3271 -7.3271 -7.3248 -7.3248 -7.2501 -7.2501 -7.2484 -7.2484 -7.0830 -7.0830 -7.0808 -7.0808 -6.9887 -6.9887 -6.9867 -6.9867 -4.8700 -4.8700 -4.8698 -4.8698 -1.0720 -1.0720 -1.0715 -1.0715 -0.9498 -0.9498 -0.9481 -0.9481 -0.1359 -0.1359 -0.1337 -0.1337 1.7376 1.7376 1.7380 1.7380 5.4338 5.4338 5.4339 5.4339 7.7773 7.7773 7.7792 7.7792 8.4973 8.4973 8.4989 8.4989 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 0.2142-0.0000 ( 7990 PWs) bands (ev): -27.4204 -27.4204 -27.3708 -27.3708 -17.7137 -17.7137 -17.6252 -17.6251 -17.5692 -17.5692 -17.5320 -17.5320 -14.9780 -14.9779 -14.9217 -14.9216 -11.2164 -11.2032 -11.1087 -11.1054 -10.9822 -10.9684 -10.8887 -10.8827 -10.8490 -10.8453 -10.6228 -10.6204 -7.4599 -7.4584 -7.4337 -7.4317 -7.2387 -7.2363 -7.1618 -7.1609 -7.1439 -7.1387 -7.0464 -7.0437 -6.9301 -6.9285 -6.8832 -6.8819 -5.0248 -5.0246 -4.6931 -4.6928 -1.2791 -1.2785 -1.0153 -1.0131 -0.9136 -0.9115 -0.9043 -0.9019 -0.3171 -0.3171 0.0684 0.0686 1.6639 1.6640 1.7489 1.7491 4.7483 4.7483 7.2375 7.2383 7.4463 7.4467 7.6965 7.6978 8.0732 8.0741 8.3094 8.3103 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 0.2142 0.2290 ( 7976 PWs) bands (ev): -27.4132 -27.4132 -27.3781 -27.3781 -17.6942 -17.6942 -17.6124 -17.6124 -17.5910 -17.5910 -17.5437 -17.5437 -14.9699 -14.9698 -14.9301 -14.9300 -11.2035 -11.1801 -11.1300 -11.1112 -10.9792 -10.9186 -10.9084 -10.8788 -10.8489 -10.8139 -10.6717 -10.6565 -7.4228 -7.4217 -7.3789 -7.3778 -7.2434 -7.2412 -7.1917 -7.1893 -7.1399 -7.1356 -7.0384 -7.0362 -6.9634 -6.9615 -6.9165 -6.9144 -4.9804 -4.9803 -4.7473 -4.7471 -1.2306 -1.2303 -1.0198 -1.0180 -0.9551 -0.9527 -0.9029 -0.9010 -0.2631 -0.2616 0.0087 0.0103 1.6848 1.6850 1.7465 1.7467 4.9941 4.9941 6.5474 6.5475 7.4393 7.4409 7.8163 7.8175 8.2227 8.2249 8.5245 8.5256 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 0.2142-0.4581 ( 7966 PWs) bands (ev): -27.3957 -27.3957 -27.3957 -27.3957 -17.6460 -17.6460 -17.6459 -17.6459 -17.5753 -17.5753 -17.5753 -17.5753 -14.9502 -14.9502 -14.9500 -14.9500 -11.1685 -11.1685 -11.1397 -11.1397 -10.9449 -10.9449 -10.8796 -10.8796 -10.7794 -10.7794 -10.7422 -10.7422 -7.3391 -7.3391 -7.3370 -7.3370 -7.2553 -7.2553 -7.2537 -7.2537 -7.0709 -7.0709 -7.0689 -7.0689 -6.9804 -6.9804 -6.9788 -6.9788 -4.8686 -4.8686 -4.8684 -4.8684 -1.1173 -1.1173 -1.1152 -1.1152 -0.9359 -0.9359 -0.9332 -0.9332 -0.1299 -0.1299 -0.1277 -0.1277 1.7248 1.7248 1.7252 1.7252 5.6547 5.6547 5.6550 5.6550 7.6043 7.6043 7.6062 7.6062 8.4606 8.4607 8.4625 8.4626 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 0.4285-0.0000 ( 7984 PWs) bands (ev): -27.4202 -27.4202 -27.3708 -27.3708 -17.6905 -17.6905 -17.6532 -17.6532 -17.5565 -17.5565 -17.5424 -17.5423 -14.9973 -14.9973 -14.9101 -14.9100 -11.2145 -11.2066 -11.0993 -11.0972 -10.9764 -10.9679 -10.8853 -10.8815 -10.8419 -10.8395 -10.6198 -10.6182 -7.4668 -7.4660 -7.4300 -7.4288 -7.2462 -7.2451 -7.1706 -7.1700 -7.1313 -7.1285 -7.0401 -7.0385 -6.9101 -6.9081 -6.8880 -6.8862 -4.9785 -4.9782 -4.7321 -4.7319 -1.3649 -1.3647 -1.0621 -1.0608 -0.9459 -0.9449 -0.8561 -0.8551 -0.2546 -0.2546 0.0275 0.0277 1.6200 1.6200 1.7525 1.7526 5.4098 5.4100 6.8963 6.8970 7.4665 7.4674 7.6029 7.6043 8.0102 8.0109 8.2811 8.2838 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 0.4285 0.2290 ( 7976 PWs) bands (ev): -27.4130 -27.4130 -27.3780 -27.3780 -17.6720 -17.6719 -17.6379 -17.6379 -17.5760 -17.5760 -17.5580 -17.5580 -14.9850 -14.9849 -14.9234 -14.9233 -11.1990 -11.1800 -11.1218 -11.1028 -10.9733 -10.9166 -10.9047 -10.8730 -10.8454 -10.8089 -10.6700 -10.6551 -7.4242 -7.4236 -7.3924 -7.3909 -7.2587 -7.2569 -7.2027 -7.2013 -7.1146 -7.1123 -7.0361 -7.0342 -6.9362 -6.9342 -6.9182 -6.9162 -4.9482 -4.9479 -4.7736 -4.7733 -1.3032 -1.3029 -1.0798 -1.0788 -0.9452 -0.9438 -0.8900 -0.8887 -0.2156 -0.2142 -0.0152 -0.0138 1.6498 1.6500 1.7445 1.7448 5.6093 5.6094 6.8191 6.8196 7.0853 7.0857 7.4711 7.4716 8.0713 8.0719 8.3296 8.3301 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 0.4285-0.4581 ( 7978 PWs) bands (ev): -27.3956 -27.3956 -27.3956 -27.3956 -17.6283 -17.6283 -17.6282 -17.6282 -17.5944 -17.5944 -17.5943 -17.5943 -14.9547 -14.9547 -14.9545 -14.9545 -11.1604 -11.1604 -11.1345 -11.1345 -10.9378 -10.9378 -10.8744 -10.8744 -10.7787 -10.7787 -10.7408 -10.7408 -7.3538 -7.3538 -7.3526 -7.3526 -7.2652 -7.2652 -7.2641 -7.2641 -7.0591 -7.0591 -7.0581 -7.0581 -6.9621 -6.9621 -6.9613 -6.9613 -4.8664 -4.8664 -4.8660 -4.8660 -1.1704 -1.1704 -1.1692 -1.1692 -0.9339 -0.9339 -0.9319 -0.9319 -0.1168 -0.1168 -0.1148 -0.1148 1.7080 1.7080 1.7085 1.7085 6.1523 6.1523 6.1526 6.1526 7.1936 7.1936 7.1947 7.1947 8.2937 8.2937 8.2944 8.2944 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 0.0768-0.0000 ( 7990 PWs) bands (ev): -27.4204 -27.4204 -27.3708 -27.3708 -17.7137 -17.7137 -17.6252 -17.6252 -17.5692 -17.5692 -17.5320 -17.5320 -14.9780 -14.9779 -14.9217 -14.9216 -11.2164 -11.2032 -11.1087 -11.1054 -10.9822 -10.9684 -10.8887 -10.8827 -10.8490 -10.8453 -10.6228 -10.6204 -7.4600 -7.4585 -7.4336 -7.4316 -7.2387 -7.2363 -7.1616 -7.1607 -7.1441 -7.1389 -7.0464 -7.0437 -6.9301 -6.9285 -6.8832 -6.8820 -5.0248 -5.0246 -4.6931 -4.6928 -1.2790 -1.2784 -1.0155 -1.0133 -0.9134 -0.9113 -0.9043 -0.9019 -0.3171 -0.3171 0.0684 0.0686 1.6639 1.6640 1.7489 1.7491 4.7483 4.7483 7.2375 7.2383 7.4463 7.4467 7.6965 7.6978 8.0732 8.0741 8.3094 8.3103 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 0.0768 0.2290 ( 7976 PWs) bands (ev): -27.4132 -27.4132 -27.3781 -27.3781 -17.6942 -17.6942 -17.6124 -17.6124 -17.5910 -17.5910 -17.5437 -17.5437 -14.9699 -14.9698 -14.9301 -14.9300 -11.2035 -11.1801 -11.1300 -11.1112 -10.9792 -10.9186 -10.9084 -10.8788 -10.8489 -10.8139 -10.6717 -10.6565 -7.4228 -7.4218 -7.3789 -7.3777 -7.2434 -7.2412 -7.1915 -7.1892 -7.1401 -7.1357 -7.0384 -7.0362 -6.9634 -6.9615 -6.9165 -6.9144 -4.9804 -4.9803 -4.7473 -4.7471 -1.2306 -1.2303 -1.0199 -1.0181 -0.9550 -0.9526 -0.9029 -0.9011 -0.2631 -0.2616 0.0087 0.0103 1.6848 1.6850 1.7465 1.7467 4.9941 4.9941 6.5474 6.5475 7.4393 7.4409 7.8163 7.8175 8.2227 8.2249 8.5247 8.5257 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 0.0768-0.4581 ( 7966 PWs) bands (ev): -27.3957 -27.3957 -27.3957 -27.3957 -17.6460 -17.6460 -17.6459 -17.6459 -17.5753 -17.5753 -17.5753 -17.5753 -14.9502 -14.9502 -14.9500 -14.9500 -11.1685 -11.1685 -11.1397 -11.1397 -10.9449 -10.9449 -10.8796 -10.8796 -10.7794 -10.7794 -10.7422 -10.7422 -7.3391 -7.3391 -7.3370 -7.3370 -7.2553 -7.2553 -7.2537 -7.2537 -7.0710 -7.0710 -7.0689 -7.0689 -6.9804 -6.9804 -6.9788 -6.9788 -4.8686 -4.8686 -4.8684 -4.8684 -1.1173 -1.1173 -1.1152 -1.1152 -0.9360 -0.9360 -0.9332 -0.9332 -0.1299 -0.1299 -0.1277 -0.1277 1.7248 1.7248 1.7252 1.7252 5.6547 5.6547 5.6550 5.6550 7.6043 7.6043 7.6062 7.6062 8.4606 8.4606 8.4625 8.4626 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 0.2911-0.0000 ( 7984 PWs) bands (ev): -27.4203 -27.4203 -27.3708 -27.3708 -17.6966 -17.6966 -17.6442 -17.6441 -17.5661 -17.5661 -17.5349 -17.5348 -14.9958 -14.9958 -14.9086 -14.9086 -11.2218 -11.1988 -11.1013 -11.1009 -10.9873 -10.9591 -10.8857 -10.8828 -10.8461 -10.8413 -10.6215 -10.6188 -7.4763 -7.4747 -7.4300 -7.4267 -7.2041 -7.2009 -7.1810 -7.1769 -7.1004 -7.0964 -7.0946 -7.0894 -6.9278 -6.9259 -6.8797 -6.8782 -4.9836 -4.9833 -4.7300 -4.7297 -1.2690 -1.2688 -1.0918 -1.0895 -0.9628 -0.9602 -0.8680 -0.8670 -0.2785 -0.2782 0.0294 0.0294 1.6356 1.6357 1.7848 1.7848 5.1593 5.1593 7.1666 7.1674 7.5777 7.5800 7.5921 7.5934 7.6595 7.6597 8.3931 8.3955 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 0.2911 0.2290 ( 7972 PWs) bands (ev): -27.4131 -27.4131 -27.3781 -27.3781 -17.6778 -17.6778 -17.6287 -17.6287 -17.5852 -17.5852 -17.5513 -17.5512 -14.9835 -14.9834 -14.9219 -14.9218 -11.2034 -11.1772 -11.1244 -11.1055 -10.9772 -10.9170 -10.9050 -10.8751 -10.8469 -10.8109 -10.6707 -10.6556 -7.4300 -7.4297 -7.3876 -7.3851 -7.2316 -7.2279 -7.2060 -7.2028 -7.0939 -7.0912 -7.0666 -7.0633 -6.9641 -6.9617 -6.9113 -6.9085 -4.9516 -4.9513 -4.7727 -4.7724 -1.2255 -1.2244 -1.0806 -1.0782 -0.9808 -0.9788 -0.8924 -0.8914 -0.2360 -0.2346 -0.0177 -0.0162 1.6665 1.6668 1.7719 1.7723 5.3738 5.3739 6.6925 6.6927 7.3463 7.3479 7.7219 7.7226 7.8987 7.9005 8.2369 8.2374 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 0.2911-0.4581 ( 7976 PWs) bands (ev): -27.3956 -27.3956 -27.3956 -27.3956 -17.6323 -17.6323 -17.6322 -17.6322 -17.5899 -17.5899 -17.5899 -17.5899 -14.9532 -14.9532 -14.9530 -14.9530 -11.1638 -11.1638 -11.1355 -11.1355 -10.9410 -10.9410 -10.8762 -10.8762 -10.7788 -10.7788 -10.7409 -10.7409 -7.3381 -7.3381 -7.3362 -7.3362 -7.2748 -7.2748 -7.2732 -7.2732 -7.0366 -7.0366 -7.0336 -7.0336 -6.9955 -6.9955 -6.9922 -6.9922 -4.8673 -4.8673 -4.8669 -4.8669 -1.1313 -1.1313 -1.1292 -1.1292 -0.9528 -0.9528 -0.9506 -0.9506 -0.1288 -0.1288 -0.1267 -0.1267 1.7283 1.7283 1.7289 1.7289 5.9451 5.9451 5.9456 5.9456 7.4461 7.4461 7.4474 7.4474 8.3027 8.3029 8.3039 8.3040 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 0.5053-0.0000 ( 7969 PWs) bands (ev): -27.4201 -27.4201 -27.3708 -27.3708 -17.6780 -17.6780 -17.6668 -17.6668 -17.5557 -17.5557 -17.5431 -17.5431 -15.0018 -15.0018 -14.9106 -14.9106 -11.2203 -11.2010 -11.0931 -11.0916 -10.9817 -10.9586 -10.8832 -10.8807 -10.8390 -10.8353 -10.6188 -10.6164 -7.4715 -7.4703 -7.4165 -7.4133 -7.2587 -7.2563 -7.1776 -7.1758 -7.1435 -7.1380 -7.0223 -7.0188 -6.9159 -6.9140 -6.8759 -6.8743 -4.9716 -4.9715 -4.7344 -4.7343 -1.4818 -1.4817 -1.0083 -1.0074 -0.9647 -0.9641 -0.8205 -0.8199 -0.2370 -0.2366 0.0161 0.0165 1.5627 1.5629 1.7889 1.7891 5.7219 5.7220 6.8030 6.8040 7.5077 7.5082 7.5643 7.5656 7.9215 7.9222 8.0868 8.0880 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 0.5053 0.2290 ( 7976 PWs) bands (ev): -27.4129 -27.4129 -27.3780 -27.3780 -17.6606 -17.6605 -17.6495 -17.6494 -17.5737 -17.5736 -17.5614 -17.5614 -14.9890 -14.9889 -14.9246 -14.9245 -11.1990 -11.1767 -11.1160 -11.0973 -10.9718 -10.9147 -10.9012 -10.8705 -10.8435 -10.8064 -10.6693 -10.6545 -7.4279 -7.4270 -7.3840 -7.3809 -7.2675 -7.2651 -7.2046 -7.2034 -7.1392 -7.1345 -7.0076 -7.0045 -6.9604 -6.9584 -6.8910 -6.8886 -4.9428 -4.9426 -4.7739 -4.7737 -1.4062 -1.4056 -1.0764 -1.0751 -0.9377 -0.9373 -0.8440 -0.8433 -0.2021 -0.2007 -0.0221 -0.0208 1.6061 1.6064 1.7657 1.7660 5.9045 5.9046 6.8152 6.8160 7.1307 7.1311 7.4969 7.4981 7.9186 7.9188 8.1354 8.1364 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 0.5053-0.4581 ( 7990 PWs) bands (ev): -27.3955 -27.3955 -27.3955 -27.3955 -17.6204 -17.6204 -17.6203 -17.6203 -17.6029 -17.6029 -17.6029 -17.6029 -14.9574 -14.9574 -14.9572 -14.9572 -11.1556 -11.1556 -11.1304 -11.1304 -10.9342 -10.9342 -10.8719 -10.8719 -10.7788 -10.7788 -10.7403 -10.7403 -7.3515 -7.3515 -7.3499 -7.3499 -7.2733 -7.2733 -7.2723 -7.2723 -7.0742 -7.0742 -7.0718 -7.0718 -6.9415 -6.9415 -6.9390 -6.9390 -4.8636 -4.8636 -4.8632 -4.8632 -1.2341 -1.2341 -1.2330 -1.2330 -0.8929 -0.8929 -0.8916 -0.8916 -0.1135 -0.1135 -0.1116 -0.1116 1.6960 1.6960 1.6965 1.6965 6.3902 6.3902 6.3907 6.3907 7.1344 7.1344 7.1350 7.1350 8.1456 8.1456 8.1466 8.1466 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 = 0.2000-0.3517 0.0000 ( 7970 PWs) bands (ev): -27.4201 -27.4201 -27.3708 -27.3708 -17.7024 -17.7024 -17.6430 -17.6430 -17.5538 -17.5538 -17.5439 -17.5439 -14.9892 -14.9891 -14.9234 -14.9232 -11.2165 -11.2037 -11.0953 -11.0899 -10.9732 -10.9674 -10.8854 -10.8773 -10.8397 -10.8355 -10.6192 -10.6159 -7.4557 -7.4553 -7.4089 -7.4076 -7.2926 -7.2905 -7.1983 -7.1968 -7.1492 -7.1448 -6.9900 -6.9865 -6.8974 -6.8964 -6.8879 -6.8872 -5.0087 -5.0085 -4.6970 -4.6968 -1.5542 -1.5540 -0.9855 -0.9830 -0.8875 -0.8859 -0.8242 -0.8236 -0.2543 -0.2540 0.0501 0.0506 1.5250 1.5252 1.7709 1.7713 5.4279 5.4281 6.9927 6.9935 7.5460 7.5465 7.7155 7.7169 7.9306 7.9310 8.3944 8.3954 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 = 0.2000-0.3517 0.2290 ( 7978 PWs) bands (ev): -27.4129 -27.4129 -27.3780 -27.3780 -17.6835 -17.6835 -17.6279 -17.6279 -17.5801 -17.5801 -17.5531 -17.5530 -14.9799 -14.9798 -14.9334 -14.9333 -11.1975 -11.1780 -11.1161 -11.0978 -10.9711 -10.9152 -10.9016 -10.8705 -10.8441 -10.8071 -10.6697 -10.6546 -7.4233 -7.4217 -7.3694 -7.3673 -7.2862 -7.2836 -7.2200 -7.2184 -7.1523 -7.1480 -7.0032 -7.0002 -6.9388 -6.9374 -6.8887 -6.8868 -4.9682 -4.9680 -4.7475 -4.7473 -1.4688 -1.4685 -1.0714 -1.0702 -0.8716 -0.8706 -0.8333 -0.8329 -0.2130 -0.2116 0.0027 0.0041 1.5725 1.5727 1.7458 1.7462 5.6292 5.6294 6.9130 6.9135 7.1576 7.1580 7.5260 7.5267 8.1209 8.1220 8.3767 8.3785 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 = 0.2000-0.3517-0.4581 ( 7960 PWs) bands (ev): -27.3955 -27.3955 -27.3955 -27.3955 -17.6369 -17.6369 -17.6368 -17.6368 -17.5861 -17.5861 -17.5860 -17.5860 -14.9570 -14.9570 -14.9569 -14.9569 -11.1557 -11.1557 -11.1308 -11.1308 -10.9343 -10.9343 -10.8721 -10.8721 -10.7795 -10.7795 -10.7411 -10.7411 -7.3601 -7.3601 -7.3581 -7.3581 -7.2549 -7.2549 -7.2534 -7.2534 -7.1032 -7.1032 -7.1012 -7.1012 -6.9216 -6.9216 -6.9199 -6.9199 -4.8627 -4.8627 -4.8623 -4.8623 -1.2683 -1.2683 -1.2671 -1.2671 -0.8523 -0.8523 -0.8504 -0.8504 -0.1081 -0.1081 -0.1060 -0.1060 1.6703 1.6703 1.6706 1.6706 6.1892 6.1892 6.1896 6.1896 7.2808 7.2808 7.2822 7.2822 8.3380 8.3380 8.3398 8.3398 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 = 0.2000-0.1374-0.0000 ( 7970 PWs) bands (ev): -27.4203 -27.4203 -27.3708 -27.3708 -17.7160 -17.7160 -17.6263 -17.6262 -17.5634 -17.5634 -17.5352 -17.5352 -14.9692 -14.9692 -14.9353 -14.9353 -11.2168 -11.2023 -11.1049 -11.0983 -10.9736 -10.9734 -10.8888 -10.8780 -10.8468 -10.8415 -10.6221 -10.6181 -7.4412 -7.4409 -7.4276 -7.4276 -7.2872 -7.2851 -7.1940 -7.1915 -7.1360 -7.1327 -7.0026 -6.9996 -6.9175 -6.9165 -6.8842 -6.8824 -5.0371 -5.0369 -4.6758 -4.6758 -1.4611 -1.4610 -0.9633 -0.9615 -0.8831 -0.8829 -0.8414 -0.8402 -0.2983 -0.2982 0.0809 0.0813 1.5761 1.5762 1.7536 1.7541 4.8744 4.8745 7.2134 7.2142 7.4608 7.4609 7.8903 7.8922 7.9975 7.9983 8.2554 8.2557 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 = 0.2000-0.1374 0.2290 ( 7979 PWs) bands (ev): -27.4131 -27.4131 -27.3781 -27.3781 -17.6966 -17.6965 -17.6145 -17.6144 -17.5870 -17.5870 -17.5442 -17.5442 -14.9644 -14.9643 -14.9405 -14.9404 -11.2016 -11.1787 -11.1246 -11.1062 -10.9764 -10.9170 -10.9059 -10.8757 -10.8475 -10.8121 -10.6713 -10.6558 -7.4203 -7.4184 -7.3653 -7.3650 -7.2750 -7.2711 -7.2196 -7.2161 -7.1467 -7.1433 -7.0108 -7.0079 -6.9512 -6.9503 -6.9018 -6.8998 -4.9886 -4.9883 -4.7341 -4.7338 -1.3875 -1.3872 -1.0386 -1.0373 -0.8754 -0.8751 -0.8473 -0.8462 -0.2464 -0.2450 0.0208 0.0223 1.6137 1.6139 1.7386 1.7390 5.1129 5.1130 6.6590 6.6593 7.3619 7.3628 7.7560 7.7562 8.3723 8.3737 8.4886 8.4895 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 = 0.2000-0.1374-0.4581 ( 7948 PWs) bands (ev): -27.3956 -27.3956 -27.3956 -27.3956 -17.6478 -17.6478 -17.6478 -17.6478 -17.5739 -17.5739 -17.5739 -17.5739 -14.9526 -14.9526 -14.9524 -14.9524 -11.1640 -11.1640 -11.1360 -11.1360 -10.9413 -10.9413 -10.8768 -10.8768 -10.7799 -10.7799 -10.7423 -10.7423 -7.3520 -7.3520 -7.3497 -7.3497 -7.2432 -7.2432 -7.2417 -7.2417 -7.1069 -7.1069 -7.1052 -7.1052 -6.9410 -6.9410 -6.9395 -6.9395 -4.8659 -4.8659 -4.8656 -4.8656 -1.2131 -1.2131 -1.2114 -1.2114 -0.8624 -0.8624 -0.8599 -0.8599 -0.1170 -0.1170 -0.1147 -0.1147 1.6873 1.6873 1.6877 1.6877 5.7652 5.7652 5.7656 5.7656 7.5392 7.5392 7.5406 7.5406 8.4976 8.4977 8.4981 8.4981 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 0.1536-0.0000 ( 7984 PWs) bands (ev): -27.4202 -27.4202 -27.3708 -27.3708 -17.6904 -17.6904 -17.6533 -17.6533 -17.5565 -17.5565 -17.5423 -17.5423 -14.9973 -14.9973 -14.9101 -14.9100 -11.2145 -11.2066 -11.0993 -11.0972 -10.9764 -10.9679 -10.8853 -10.8815 -10.8419 -10.8395 -10.6198 -10.6182 -7.4670 -7.4661 -7.4298 -7.4286 -7.2462 -7.2451 -7.1704 -7.1698 -7.1314 -7.1287 -7.0401 -7.0385 -6.9100 -6.9080 -6.8881 -6.8863 -4.9785 -4.9782 -4.7321 -4.7319 -1.3648 -1.3645 -1.0622 -1.0610 -0.9460 -0.9450 -0.8559 -0.8549 -0.2546 -0.2546 0.0275 0.0277 1.6200 1.6200 1.7525 1.7526 5.4098 5.4100 6.8963 6.8969 7.4665 7.4674 7.6029 7.6043 8.0102 8.0109 8.2811 8.2838 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 0.1536 0.2290 ( 7976 PWs) bands (ev): -27.4130 -27.4130 -27.3780 -27.3780 -17.6719 -17.6719 -17.6379 -17.6379 -17.5760 -17.5760 -17.5580 -17.5580 -14.9850 -14.9849 -14.9234 -14.9233 -11.1990 -11.1800 -11.1218 -11.1028 -10.9733 -10.9166 -10.9047 -10.8730 -10.8454 -10.8089 -10.6700 -10.6551 -7.4243 -7.4237 -7.3923 -7.3907 -7.2588 -7.2570 -7.2025 -7.2011 -7.1147 -7.1124 -7.0361 -7.0342 -6.9362 -6.9343 -6.9182 -6.9162 -4.9482 -4.9479 -4.7736 -4.7733 -1.3031 -1.3027 -1.0799 -1.0789 -0.9453 -0.9439 -0.8899 -0.8886 -0.2155 -0.2141 -0.0152 -0.0138 1.6498 1.6500 1.7445 1.7448 5.6093 5.6094 6.8191 6.8196 7.0853 7.0857 7.4711 7.4716 8.0713 8.0719 8.3295 8.3301 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 0.1536-0.4581 ( 7978 PWs) bands (ev): -27.3956 -27.3956 -27.3956 -27.3956 -17.6282 -17.6282 -17.6282 -17.6282 -17.5944 -17.5944 -17.5944 -17.5944 -14.9547 -14.9547 -14.9545 -14.9545 -11.1604 -11.1604 -11.1345 -11.1345 -10.9378 -10.9378 -10.8744 -10.8744 -10.7787 -10.7787 -10.7408 -10.7408 -7.3538 -7.3538 -7.3525 -7.3525 -7.2651 -7.2651 -7.2641 -7.2641 -7.0592 -7.0592 -7.0581 -7.0581 -6.9621 -6.9621 -6.9612 -6.9612 -4.8664 -4.8664 -4.8660 -4.8660 -1.1704 -1.1704 -1.1691 -1.1691 -0.9339 -0.9339 -0.9319 -0.9319 -0.1168 -0.1168 -0.1148 -0.1148 1.7080 1.7080 1.7085 1.7085 6.1523 6.1523 6.1526 6.1526 7.1935 7.1935 7.1946 7.1946 8.2937 8.2937 8.2944 8.2944 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 0.3679-0.0000 ( 7969 PWs) bands (ev): -27.4201 -27.4201 -27.3708 -27.3708 -17.6778 -17.6778 -17.6670 -17.6670 -17.5558 -17.5557 -17.5431 -17.5431 -15.0018 -15.0018 -14.9106 -14.9106 -11.2203 -11.2010 -11.0931 -11.0916 -10.9817 -10.9586 -10.8832 -10.8807 -10.8390 -10.8353 -10.6188 -10.6164 -7.4715 -7.4704 -7.4164 -7.4132 -7.2587 -7.2563 -7.1775 -7.1756 -7.1437 -7.1381 -7.0223 -7.0188 -6.9159 -6.9140 -6.8759 -6.8744 -4.9716 -4.9715 -4.7344 -4.7343 -1.4818 -1.4817 -1.0084 -1.0075 -0.9648 -0.9642 -0.8204 -0.8199 -0.2370 -0.2366 0.0161 0.0165 1.5627 1.5629 1.7889 1.7891 5.7219 5.7220 6.8029 6.8039 7.5077 7.5082 7.5643 7.5656 7.9215 7.9222 8.0868 8.0880 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 0.3679 0.2290 ( 7976 PWs) bands (ev): -27.4129 -27.4129 -27.3780 -27.3780 -17.6604 -17.6603 -17.6496 -17.6496 -17.5737 -17.5736 -17.5614 -17.5614 -14.9890 -14.9889 -14.9246 -14.9245 -11.1990 -11.1767 -11.1160 -11.0973 -10.9718 -10.9147 -10.9012 -10.8705 -10.8435 -10.8064 -10.6693 -10.6545 -7.4280 -7.4270 -7.3840 -7.3808 -7.2675 -7.2651 -7.2044 -7.2033 -7.1393 -7.1346 -7.0076 -7.0045 -6.9604 -6.9584 -6.8910 -6.8886 -4.9428 -4.9426 -4.7739 -4.7737 -1.4061 -1.4056 -1.0764 -1.0752 -0.9378 -0.9374 -0.8439 -0.8433 -0.2021 -0.2007 -0.0221 -0.0208 1.6061 1.6064 1.7657 1.7660 5.9045 5.9046 6.8152 6.8160 7.1307 7.1311 7.4969 7.4981 7.9186 7.9188 8.1354 8.1364 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 0.3679-0.4581 ( 7990 PWs) bands (ev): -27.3955 -27.3955 -27.3955 -27.3955 -17.6203 -17.6203 -17.6202 -17.6202 -17.6030 -17.6030 -17.6029 -17.6029 -14.9574 -14.9574 -14.9572 -14.9572 -11.1556 -11.1556 -11.1304 -11.1304 -10.9342 -10.9342 -10.8719 -10.8719 -10.7788 -10.7788 -10.7403 -10.7403 -7.3515 -7.3515 -7.3499 -7.3499 -7.2733 -7.2733 -7.2723 -7.2723 -7.0743 -7.0743 -7.0718 -7.0718 -6.9414 -6.9414 -6.9389 -6.9389 -4.8636 -4.8636 -4.8632 -4.8632 -1.2341 -1.2341 -1.2329 -1.2329 -0.8929 -0.8929 -0.8917 -0.8917 -0.1135 -0.1135 -0.1116 -0.1116 1.6960 1.6960 1.6965 1.6965 6.3902 6.3902 6.3907 6.3907 7.1344 7.1344 7.1350 7.1350 8.1456 8.1456 8.1466 8.1466 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 0.5821-0.0000 ( 8000 PWs) bands (ev): -27.4199 -27.4199 -27.3708 -27.3708 -17.6941 -17.6941 -17.6528 -17.6528 -17.5520 -17.5519 -17.5462 -17.5462 -14.9975 -14.9974 -14.9233 -14.9232 -11.2178 -11.2031 -11.0837 -11.0831 -10.9761 -10.9584 -10.8804 -10.8787 -10.8322 -10.8296 -10.6161 -10.6142 -7.4601 -7.4594 -7.3836 -7.3806 -7.2995 -7.2974 -7.2002 -7.1973 -7.1914 -7.1913 -6.9522 -6.9506 -6.9167 -6.9159 -6.8663 -6.8655 -4.9989 -4.9988 -4.6995 -4.6993 -1.6700 -1.6699 -0.9964 -0.9951 -0.8796 -0.8786 -0.7796 -0.7795 -0.2345 -0.2340 0.0363 0.0367 1.4641 1.4642 1.8018 1.8019 6.0782 6.0783 6.6173 6.6184 7.5600 7.5608 7.7434 7.7439 7.8197 7.8214 8.3722 8.3724 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 0.5821 0.2290 ( 7966 PWs) bands (ev): -27.4127 -27.4127 -27.3780 -27.3780 -17.6759 -17.6758 -17.6354 -17.6353 -17.5786 -17.5786 -17.5566 -17.5566 -14.9871 -14.9870 -14.9346 -14.9345 -11.1940 -11.1763 -11.1071 -11.0893 -10.9670 -10.9128 -10.8966 -10.8672 -10.8401 -10.8025 -10.6682 -10.6537 -7.4230 -7.4215 -7.3581 -7.3551 -7.2919 -7.2897 -7.2291 -7.2278 -7.1792 -7.1755 -6.9927 -6.9921 -6.9331 -6.9317 -6.8663 -6.8644 -4.9603 -4.9601 -4.7472 -4.7470 -1.5708 -1.5704 -1.1030 -1.1021 -0.8564 -0.8560 -0.7895 -0.7892 -0.1972 -0.1959 -0.0054 -0.0042 1.5234 1.5236 1.7615 1.7616 6.2490 6.2492 6.6867 6.6879 7.3248 7.3255 7.4978 7.4989 7.9455 7.9459 8.2332 8.2345 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 0.5821-0.4581 ( 7950 PWs) bands (ev): -27.3954 -27.3954 -27.3954 -27.3954 -17.6297 -17.6297 -17.6296 -17.6296 -17.5942 -17.5942 -17.5942 -17.5942 -14.9614 -14.9614 -14.9612 -14.9612 -11.1470 -11.1470 -11.1256 -11.1256 -10.9275 -10.9275 -10.8684 -10.8684 -10.7793 -10.7793 -10.7404 -10.7404 -7.3560 -7.3560 -7.3538 -7.3538 -7.2682 -7.2682 -7.2675 -7.2675 -7.1145 -7.1145 -7.1126 -7.1126 -6.8986 -6.8986 -6.8966 -6.8966 -4.8582 -4.8582 -4.8577 -4.8577 -1.3367 -1.3367 -1.3360 -1.3360 -0.8205 -0.8205 -0.8200 -0.8200 -0.1035 -0.1035 -0.1018 -0.1018 1.6519 1.6519 1.6522 1.6522 6.6842 6.6842 6.6846 6.6846 7.0525 7.0525 7.0542 7.0542 8.1774 8.1774 8.1788 8.1789 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 = 0.4000-0.2748-0.0000 ( 7972 PWs) bands (ev): -27.4199 -27.4199 -27.3708 -27.3708 -17.7046 -17.7046 -17.6426 -17.6426 -17.5501 -17.5501 -17.5474 -17.5474 -14.9880 -14.9880 -14.9328 -14.9327 -11.2145 -11.2058 -11.0856 -11.0814 -10.9674 -10.9672 -10.8821 -10.8762 -10.8327 -10.8297 -10.6164 -10.6138 -7.4517 -7.4515 -7.3737 -7.3737 -7.3135 -7.3119 -7.2256 -7.2242 -7.1856 -7.1834 -6.9453 -6.9417 -6.9016 -6.8986 -6.8734 -6.8730 -5.0185 -5.0184 -4.6796 -4.6795 -1.6978 -1.6977 -0.9959 -0.9950 -0.8283 -0.8278 -0.7874 -0.7872 -0.2457 -0.2455 0.0574 0.0577 1.4396 1.4397 1.7910 1.7913 5.7990 5.7990 6.7888 6.7891 7.5972 7.5974 7.8347 7.8351 7.9780 7.9797 8.5190 8.5213 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 = 0.4000-0.2748 0.2290 ( 7966 PWs) bands (ev): -27.4127 -27.4127 -27.3780 -27.3780 -17.6857 -17.6856 -17.6263 -17.6263 -17.5818 -17.5818 -17.5525 -17.5524 -14.9803 -14.9802 -14.9412 -14.9411 -11.1927 -11.1774 -11.1071 -11.0896 -10.9664 -10.9134 -10.8967 -10.8670 -10.8405 -10.8029 -10.6684 -10.6538 -7.4212 -7.4193 -7.3440 -7.3437 -7.2956 -7.2926 -7.2536 -7.2513 -7.1778 -7.1756 -6.9981 -6.9963 -6.9161 -6.9151 -6.8664 -6.8647 -4.9738 -4.9734 -4.7333 -4.7330 -1.5951 -1.5949 -1.1047 -1.1041 -0.8209 -0.8204 -0.7862 -0.7860 -0.2047 -0.2035 0.0096 0.0108 1.5018 1.5019 1.7493 1.7496 5.9824 5.9827 6.8557 6.8564 7.2558 7.2561 7.5256 7.5259 8.2359 8.2377 8.3573 8.3579 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 = 0.4000-0.2748-0.4581 ( 7948 PWs) bands (ev): -27.3954 -27.3954 -27.3954 -27.3954 -17.6377 -17.6377 -17.6377 -17.6377 -17.5860 -17.5860 -17.5860 -17.5860 -14.9612 -14.9612 -14.9610 -14.9610 -11.1471 -11.1471 -11.1258 -11.1258 -10.9276 -10.9276 -10.8685 -10.8685 -10.7798 -10.7798 -10.7409 -10.7409 -7.3611 -7.3611 -7.3587 -7.3587 -7.2568 -7.2568 -7.2554 -7.2554 -7.1279 -7.1279 -7.1272 -7.1272 -6.8908 -6.8908 -6.8894 -6.8894 -4.8577 -4.8577 -4.8573 -4.8573 -1.3509 -1.3509 -1.3502 -1.3502 -0.8018 -0.8018 -0.8008 -0.8008 -0.1009 -0.1009 -0.0991 -0.0991 1.6358 1.6358 1.6360 1.6360 6.4931 6.4931 6.4938 6.4938 7.1721 7.1721 7.1731 7.1731 8.3718 8.3718 8.3727 8.3727 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 = 0.4000-0.0606-0.0000 ( 7970 PWs) bands (ev): -27.4201 -27.4201 -27.3708 -27.3708 -17.7023 -17.7023 -17.6431 -17.6431 -17.5539 -17.5538 -17.5439 -17.5439 -14.9892 -14.9891 -14.9234 -14.9232 -11.2165 -11.2037 -11.0953 -11.0899 -10.9732 -10.9674 -10.8854 -10.8773 -10.8397 -10.8355 -10.6192 -10.6159 -7.4558 -7.4554 -7.4087 -7.4075 -7.2926 -7.2905 -7.1982 -7.1967 -7.1493 -7.1449 -6.9901 -6.9865 -6.8972 -6.8962 -6.8880 -6.8874 -5.0087 -5.0085 -4.6970 -4.6968 -1.5542 -1.5540 -0.9855 -0.9831 -0.8876 -0.8859 -0.8242 -0.8235 -0.2543 -0.2540 0.0501 0.0506 1.5250 1.5252 1.7709 1.7713 5.4279 5.4281 6.9927 6.9935 7.5460 7.5465 7.7155 7.7169 7.9306 7.9310 8.3944 8.3955 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 = 0.4000-0.0606 0.2290 ( 7978 PWs) bands (ev): -27.4129 -27.4129 -27.3780 -27.3780 -17.6835 -17.6835 -17.6280 -17.6279 -17.5801 -17.5801 -17.5531 -17.5530 -14.9799 -14.9798 -14.9334 -14.9333 -11.1975 -11.1780 -11.1161 -11.0978 -10.9711 -10.9152 -10.9016 -10.8705 -10.8441 -10.8071 -10.6697 -10.6546 -7.4234 -7.4217 -7.3693 -7.3672 -7.2862 -7.2837 -7.2199 -7.2183 -7.1523 -7.1481 -7.0032 -7.0003 -6.9388 -6.9374 -6.8887 -6.8868 -4.9682 -4.9680 -4.7475 -4.7473 -1.4687 -1.4684 -1.0715 -1.0702 -0.8716 -0.8707 -0.8333 -0.8329 -0.2130 -0.2116 0.0027 0.0041 1.5725 1.5727 1.7458 1.7462 5.6292 5.6294 6.9130 6.9135 7.1576 7.1580 7.5260 7.5267 8.1209 8.1220 8.3767 8.3786 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 = 0.4000-0.0606-0.4581 ( 7960 PWs) bands (ev): -27.3955 -27.3955 -27.3955 -27.3955 -17.6369 -17.6369 -17.6368 -17.6368 -17.5861 -17.5861 -17.5860 -17.5860 -14.9570 -14.9570 -14.9569 -14.9569 -11.1557 -11.1557 -11.1308 -11.1308 -10.9343 -10.9343 -10.8721 -10.8721 -10.7795 -10.7795 -10.7411 -10.7411 -7.3601 -7.3601 -7.3581 -7.3581 -7.2549 -7.2549 -7.2534 -7.2534 -7.1033 -7.1033 -7.1013 -7.1013 -6.9216 -6.9216 -6.9199 -6.9199 -4.8627 -4.8627 -4.8623 -4.8623 -1.2683 -1.2683 -1.2671 -1.2671 -0.8523 -0.8523 -0.8505 -0.8505 -0.1081 -0.1081 -0.1060 -0.1060 1.6703 1.6703 1.6706 1.6706 6.1892 6.1892 6.1896 6.1896 7.2808 7.2808 7.2822 7.2822 8.3380 8.3380 8.3398 8.3398 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 4.0528 ev ! total energy = -258.10479978 Ry Harris-Foulkes estimate = -258.10479978 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.99516424 Ry hartree contribution = 92.53815527 Ry xc contribution = -71.66191592 Ry ewald contribution = -133.98587489 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KH8N3.save init_run : 11.62s CPU 6.14s WALL ( 1 calls) electrons : 215.54s CPU 115.88s WALL ( 1 calls) Called by init_run: wfcinit : 10.39s CPU 5.39s WALL ( 1 calls) potinit : 0.27s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 185.61s CPU 99.74s WALL ( 9 calls) sum_band : 27.33s CPU 14.55s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.07s WALL ( 10 calls) v_h : 0.02s CPU 0.00s WALL ( 10 calls) v_xc : 0.13s CPU 0.07s WALL ( 10 calls) newd : 2.40s CPU 1.48s WALL ( 10 calls) mix_rho : 0.10s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.39s WALL ( 741 calls) cegterg : 180.23s CPU 96.98s WALL ( 351 calls) Called by sum_band: sum_band:bec : 3.70s CPU 1.86s WALL ( 351 calls) addusdens : 1.16s CPU 0.82s WALL ( 9 calls) Called by *egterg: h_psi : 114.52s CPU 60.67s WALL ( 1640 calls) s_psi : 8.89s CPU 4.52s WALL ( 1640 calls) g_psi : 0.26s CPU 0.13s WALL ( 1250 calls) cdiaghg : 41.79s CPU 23.57s WALL ( 1601 calls) cegterg:over : 8.78s CPU 4.65s WALL ( 1250 calls) cegterg:upda : 6.69s CPU 3.57s WALL ( 1250 calls) cegterg:last : 1.90s CPU 1.19s WALL ( 351 calls) cdiaghg:chol : 2.34s CPU 1.33s WALL ( 1601 calls) cdiaghg:inve : 1.47s CPU 0.85s WALL ( 1601 calls) cdiaghg:para : 2.66s CPU 1.50s WALL ( 3202 calls) Called by h_psi: h_psi:vloc : 95.18s CPU 50.63s WALL ( 1640 calls) h_psi:vnl : 18.96s CPU 9.84s WALL ( 1640 calls) add_vuspsi : 10.18s CPU 5.22s WALL ( 1640 calls) General routines calbec : 11.89s CPU 6.24s WALL ( 1991 calls) fft : 0.39s CPU 0.18s WALL ( 294 calls) ffts : 0.06s CPU 0.04s WALL ( 76 calls) fftw : 104.98s CPU 55.65s WALL ( 352168 calls) interpolate : 0.14s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 50.33s CPU 26.52s WALL ( 352538 calls) PWSCF : 3m52.60s CPU 2m14.89s WALL This run was terminated on: 0:37:34 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=