Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:17 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 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 68 38 11 3356 1400 214 Max 69 39 12 3361 1434 220 Sum 2475 1391 397 120925 51079 7851 bravais-lattice index = 14 lattice parameter (alat) = 9.8493 a.u. unit-cell volume = 1211.1722 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 9.849252 celldm(2)= 0.978511 celldm(3)= 1.393323 celldm(4)= 0.368125 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 0.978511 0.000000 ) a(3) = ( 0.000000 0.512916 1.295479 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.021961 -0.404623 ) b(3) = ( 0.000000 0.000000 0.771915 ) 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /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) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.2564582 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6477395 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.2564582 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6477395 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1929788), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3859576), wk = 0.0083333 k( 4) = ( 0.0000000 0.1703268 -0.0674371), wk = 0.0166667 k( 5) = ( 0.0000000 0.1703268 0.1255417), wk = 0.0166667 k( 6) = ( 0.0000000 0.1703268 -0.4533948), wk = 0.0166667 k( 7) = ( 0.0000000 0.1703268 -0.2604160), wk = 0.0166667 k( 8) = ( 0.0000000 0.3406536 -0.1348743), wk = 0.0166667 k( 9) = ( 0.0000000 0.3406536 0.0581045), wk = 0.0166667 k( 10) = ( 0.0000000 0.3406536 -0.5208319), wk = 0.0166667 k( 11) = ( 0.0000000 0.3406536 -0.3278531), wk = 0.0166667 k( 12) = ( 0.0000000 -0.5109804 0.2023114), wk = 0.0083333 k( 13) = ( 0.0000000 -0.5109804 0.3952903), wk = 0.0166667 k( 14) = ( 0.0000000 -0.5109804 -0.1836462), wk = 0.0083333 k( 15) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 16) = ( 0.2000000 -0.0000000 0.1929788), wk = 0.0333333 k( 17) = ( 0.2000000 -0.0000000 -0.3859576), wk = 0.0166667 k( 18) = ( 0.2000000 0.1703268 -0.0674371), wk = 0.0333333 k( 19) = ( 0.2000000 0.1703268 0.1255417), wk = 0.0333333 k( 20) = ( 0.2000000 0.1703268 -0.4533948), wk = 0.0333333 k( 21) = ( 0.2000000 0.1703268 -0.2604160), wk = 0.0333333 k( 22) = ( 0.2000000 0.3406536 -0.1348743), wk = 0.0333333 k( 23) = ( 0.2000000 0.3406536 0.0581045), wk = 0.0333333 k( 24) = ( 0.2000000 0.3406536 -0.5208319), wk = 0.0333333 k( 25) = ( 0.2000000 0.3406536 -0.3278531), wk = 0.0333333 k( 26) = ( 0.2000000 -0.5109804 0.2023114), wk = 0.0166667 k( 27) = ( 0.2000000 -0.5109804 0.3952903), wk = 0.0333333 k( 28) = ( 0.2000000 -0.5109804 -0.1836462), wk = 0.0166667 k( 29) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 30) = ( 0.4000000 -0.0000000 0.1929788), wk = 0.0333333 k( 31) = ( 0.4000000 -0.0000000 -0.3859576), wk = 0.0166667 k( 32) = ( 0.4000000 0.1703268 -0.0674371), wk = 0.0333333 k( 33) = ( 0.4000000 0.1703268 0.1255417), wk = 0.0333333 k( 34) = ( 0.4000000 0.1703268 -0.4533948), wk = 0.0333333 k( 35) = ( 0.4000000 0.1703268 -0.2604160), wk = 0.0333333 k( 36) = ( 0.4000000 0.3406536 -0.1348743), wk = 0.0333333 k( 37) = ( 0.4000000 0.3406536 0.0581045), wk = 0.0333333 k( 38) = ( 0.4000000 0.3406536 -0.5208319), wk = 0.0333333 k( 39) = ( 0.4000000 0.3406536 -0.3278531), wk = 0.0333333 k( 40) = ( 0.4000000 -0.5109804 0.2023114), wk = 0.0166667 k( 41) = ( 0.4000000 -0.5109804 0.3952903), wk = 0.0333333 k( 42) = ( 0.4000000 -0.5109804 -0.1836462), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0166667 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0166667 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0166667 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0166667 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0083333 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0166667 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0083333 k( 15) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0166667 k( 16) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0333333 k( 17) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0166667 k( 18) = ( 0.2000000 0.1666667 0.0000000), wk = 0.0333333 k( 19) = ( 0.2000000 0.1666667 0.2500000), wk = 0.0333333 k( 20) = ( 0.2000000 0.1666667 -0.5000000), wk = 0.0333333 k( 21) = ( 0.2000000 0.1666667 -0.2500000), wk = 0.0333333 k( 22) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0333333 k( 23) = ( 0.2000000 0.3333333 0.2500000), wk = 0.0333333 k( 24) = ( 0.2000000 0.3333333 -0.5000000), wk = 0.0333333 k( 25) = ( 0.2000000 0.3333333 -0.2500000), wk = 0.0333333 k( 26) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0166667 k( 27) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0333333 k( 28) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0166667 k( 29) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0166667 k( 30) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0333333 k( 31) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0166667 k( 32) = ( 0.4000000 0.1666667 0.0000000), wk = 0.0333333 k( 33) = ( 0.4000000 0.1666667 0.2500000), wk = 0.0333333 k( 34) = ( 0.4000000 0.1666667 -0.5000000), wk = 0.0333333 k( 35) = ( 0.4000000 0.1666667 -0.2500000), wk = 0.0333333 k( 36) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0333333 k( 37) = ( 0.4000000 0.3333333 0.2500000), wk = 0.0333333 k( 38) = ( 0.4000000 0.3333333 -0.5000000), wk = 0.0333333 k( 39) = ( 0.4000000 0.3333333 -0.2500000), wk = 0.0333333 k( 40) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 41) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0333333 k( 42) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0166667 Dense grid: 120925 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 51079 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 364, 62) NL pseudopotentials 0.40 Mb ( 182, 144) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3360) G-vector shells 0.03 Mb ( 3297) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 364, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.27 Mb ( 144, 2, 62) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 51.99965, renormalised to 52.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 17.4 secs total energy = -149.21968168 Ry Harris-Foulkes estimate = -151.45155158 Ry estimated scf accuracy < 3.50237324 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.1 secs total energy = -149.92103552 Ry Harris-Foulkes estimate = -150.57042863 Ry estimated scf accuracy < 1.15157627 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 37.3 secs total energy = -150.19119974 Ry Harris-Foulkes estimate = -150.21303669 Ry estimated scf accuracy < 0.04605762 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-05, avg # of iterations = 5.3 total cpu time spent up to now is 48.6 secs total energy = -150.19956456 Ry Harris-Foulkes estimate = -150.20157899 Ry estimated scf accuracy < 0.00363717 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-06, avg # of iterations = 4.1 total cpu time spent up to now is 59.2 secs total energy = -150.20047601 Ry Harris-Foulkes estimate = -150.20057707 Ry estimated scf accuracy < 0.00022098 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-07, avg # of iterations = 2.1 total cpu time spent up to now is 68.2 secs total energy = -150.20052956 Ry Harris-Foulkes estimate = -150.20052824 Ry estimated scf accuracy < 0.00000359 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 77.2 secs total energy = -150.20053056 Ry Harris-Foulkes estimate = -150.20053043 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 86.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6387 PWs) bands (ev): -17.3999 -17.3999 -17.1016 -17.1016 -16.5226 -16.5226 -16.4146 -16.4146 -12.5008 -12.5008 -12.2915 -12.2915 -10.3474 -10.3474 -10.1272 -10.1272 -7.4440 -7.4440 -7.1993 -7.1993 -6.6721 -6.6721 -5.9822 -5.9822 -5.9190 -5.9190 -5.8416 -5.8416 -5.7413 -5.7413 -5.4703 -5.4703 -4.2288 -4.2288 -4.1131 -4.1131 -3.9300 -3.9300 -3.6812 -3.6812 -2.8417 -2.8417 -2.6746 -2.6746 -0.8100 -0.8100 -0.6952 -0.6952 -0.0483 -0.0483 0.6725 0.6725 5.5752 5.5752 7.3267 7.3267 7.6392 7.6392 7.8567 7.8567 8.4549 8.4549 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 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 0.1930 ( 6383 PWs) bands (ev): -17.3625 -17.3625 -17.1542 -17.1542 -16.4987 -16.4987 -16.4250 -16.4250 -12.4718 -12.4718 -12.3240 -12.3240 -10.3126 -10.3126 -10.1570 -10.1570 -7.4193 -7.4193 -7.2447 -7.2447 -6.5596 -6.5596 -6.0348 -6.0348 -5.9771 -5.9771 -5.8770 -5.8770 -5.6972 -5.6972 -5.5044 -5.5044 -4.1169 -4.1169 -4.0831 -4.0831 -3.9564 -3.9564 -3.7263 -3.7263 -2.8262 -2.8262 -2.7044 -2.7044 -0.8317 -0.8317 -0.7430 -0.7430 0.0740 0.0740 0.5767 0.5767 5.6825 5.6825 6.7386 6.7386 7.8987 7.8987 7.9894 7.9894 8.2353 8.2354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3860 ( 6424 PWs) bands (ev): -17.2653 -17.2653 -17.2653 -17.2653 -16.4557 -16.4557 -16.4557 -16.4557 -12.3997 -12.3997 -12.3997 -12.3997 -10.2323 -10.2323 -10.2323 -10.2323 -7.3423 -7.3423 -7.3423 -7.3423 -6.2936 -6.2936 -6.2936 -6.2936 -5.9468 -5.9468 -5.9468 -5.9468 -5.5962 -5.5962 -5.5962 -5.5962 -4.0194 -4.0194 -4.0194 -4.0194 -3.8884 -3.8884 -3.8884 -3.8884 -2.7714 -2.7714 -2.7714 -2.7714 -0.8204 -0.8204 -0.8204 -0.8204 0.3364 0.3364 0.3364 0.3364 6.0727 6.0727 6.0727 6.0727 8.0001 8.0001 8.0001 8.0001 8.2109 8.2109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1703-0.0674 ( 6397 PWs) bands (ev): -17.3507 -17.3507 -17.1197 -17.1197 -16.4907 -16.4907 -16.4687 -16.4687 -12.5014 -12.5014 -12.3202 -12.3202 -10.3966 -10.3966 -10.2042 -10.2042 -7.4320 -7.4320 -7.1489 -7.1489 -6.5945 -6.5945 -5.9758 -5.9758 -5.9194 -5.9194 -5.8222 -5.8222 -5.6644 -5.6644 -5.4425 -5.4425 -4.1276 -4.1276 -4.0373 -4.0373 -4.0213 -4.0213 -3.6344 -3.6344 -2.9603 -2.9603 -2.6989 -2.6989 -0.9521 -0.9521 -0.6769 -0.6769 0.1024 0.1024 0.6390 0.6390 5.4503 5.4503 7.3750 7.3750 7.7157 7.7158 7.7836 7.7836 8.0140 8.0140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1703 0.1255 ( 6376 PWs) bands (ev): -17.3577 -17.3577 -17.0998 -17.0998 -16.5527 -16.5527 -16.4209 -16.4209 -12.4920 -12.4920 -12.3318 -12.3318 -10.3790 -10.3790 -10.2114 -10.2114 -7.3801 -7.3801 -7.2242 -7.2242 -6.5983 -6.5983 -5.9853 -5.9853 -5.9158 -5.9158 -5.7989 -5.7989 -5.6530 -5.6530 -5.4337 -5.4337 -4.1839 -4.1839 -4.0763 -4.0763 -3.9412 -3.9412 -3.6568 -3.6568 -2.8550 -2.8550 -2.7894 -2.7894 -0.8050 -0.8050 -0.8015 -0.8015 0.0412 0.0412 0.6617 0.6617 5.6513 5.6513 6.9207 6.9207 7.4583 7.4583 7.9031 7.9031 8.0422 8.0422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1703-0.4534 ( 6401 PWs) bands (ev): -17.2999 -17.2999 -17.1710 -17.1710 -16.5607 -16.5607 -16.4011 -16.4011 -12.4363 -12.4363 -12.3906 -12.3906 -10.3165 -10.3165 -10.2716 -10.2716 -7.3412 -7.3412 -7.2834 -7.2834 -6.4130 -6.4130 -6.1535 -6.1535 -5.9046 -5.9046 -5.8577 -5.8577 -5.5801 -5.5801 -5.4924 -5.4924 -4.1911 -4.1911 -3.9436 -3.9436 -3.8994 -3.8994 -3.7670 -3.7670 -2.8882 -2.8882 -2.7373 -2.7373 -0.9920 -0.9920 -0.7305 -0.7305 0.2135 0.2135 0.5393 0.5393 6.0733 6.0733 6.1240 6.1240 7.1630 7.1630 8.0803 8.0803 8.2121 8.2121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1703-0.2604 ( 6386 PWs) bands (ev): -17.2776 -17.2776 -17.2051 -17.2051 -16.5228 -16.5228 -16.4257 -16.4257 -12.4602 -12.4602 -12.3646 -12.3646 -10.3514 -10.3514 -10.2470 -10.2470 -7.4212 -7.4212 -7.1794 -7.1794 -6.4073 -6.4073 -6.1553 -6.1553 -5.9056 -5.9056 -5.8734 -5.8734 -5.5957 -5.5957 -5.4968 -5.4968 -4.1357 -4.1357 -3.9685 -3.9685 -3.9175 -3.9175 -3.7461 -3.7461 -2.9610 -2.9610 -2.6759 -2.6759 -1.0623 -1.0623 -0.6779 -0.6779 0.3193 0.3193 0.4671 0.4671 5.5799 5.5799 6.7177 6.7177 7.3148 7.3148 8.1344 8.1345 8.2506 8.2506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3407-0.1349 ( 6380 PWs) bands (ev): -17.2266 -17.2266 -17.1511 -17.1511 -16.6030 -16.6030 -16.4309 -16.4309 -12.4976 -12.4976 -12.3770 -12.3770 -10.4916 -10.4916 -10.3560 -10.3560 -7.4053 -7.4053 -7.0432 -7.0432 -6.4222 -6.4222 -6.1161 -6.1161 -5.8003 -5.8003 -5.7498 -5.7498 -5.5089 -5.5089 -5.3879 -5.3879 -4.2311 -4.2311 -3.9413 -3.9413 -3.8439 -3.8439 -3.6054 -3.6054 -3.1273 -3.1273 -2.7158 -2.7158 -1.2411 -1.2411 -0.6778 -0.6778 0.3821 0.3821 0.5987 0.5987 5.2270 5.2270 6.7032 6.7032 7.2086 7.2086 7.9035 7.9035 8.2732 8.2733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3407 0.0581 ( 6372 PWs) bands (ev): -17.2666 -17.2666 -17.1085 -17.1085 -16.5218 -16.5218 -16.5165 -16.5165 -12.4982 -12.4982 -12.3789 -12.3789 -10.4799 -10.4799 -10.3517 -10.3517 -7.3426 -7.3426 -7.1328 -7.1328 -6.4905 -6.4905 -6.0869 -6.0869 -5.7899 -5.7899 -5.7116 -5.7116 -5.5153 -5.5153 -5.3725 -5.3725 -4.0920 -4.0920 -4.0892 -4.0892 -3.8669 -3.8669 -3.5655 -3.5655 -3.0601 -3.0601 -2.8672 -2.8672 -0.9942 -0.9942 -0.7767 -0.7767 0.2477 0.2477 0.6172 0.6172 5.4380 5.4380 6.6903 6.6903 7.1738 7.1738 7.5329 7.5329 8.0333 8.0333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3407-0.5208 ( 6393 PWs) bands (ev): -17.2566 -17.2566 -17.1045 -17.1045 -16.6187 -16.6187 -16.4351 -16.4351 -12.4637 -12.4637 -12.4154 -12.4154 -10.4360 -10.4360 -10.3899 -10.3899 -7.2795 -7.2795 -7.2171 -7.2171 -6.4225 -6.4225 -6.1428 -6.1428 -5.7726 -5.7726 -5.7378 -5.7378 -5.4768 -5.4768 -5.3861 -5.3861 -4.2356 -4.2356 -3.9451 -3.9451 -3.8186 -3.8186 -3.6487 -3.6487 -3.0198 -3.0198 -2.8602 -2.8602 -1.0400 -1.0400 -0.7735 -0.7735 0.2656 0.2656 0.5955 0.5955 5.9375 5.9375 6.0658 6.0658 6.7099 6.7099 7.8106 7.8106 8.1025 8.1026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3407-0.3279 ( 6374 PWs) bands (ev): -17.2092 -17.2092 -17.1549 -17.1549 -16.6503 -16.6503 -16.3988 -16.3988 -12.4637 -12.4637 -12.4128 -12.4128 -10.4524 -10.4524 -10.3893 -10.3893 -7.3841 -7.3841 -7.0864 -7.0864 -6.2722 -6.2722 -6.2574 -6.2574 -5.7858 -5.7858 -5.7680 -5.7680 -5.4474 -5.4474 -5.4258 -5.4258 -4.2934 -4.2934 -3.8705 -3.8705 -3.7683 -3.7683 -3.7228 -3.7228 -3.0905 -3.0905 -2.7050 -2.7050 -1.2678 -1.2678 -0.6985 -0.6985 0.4578 0.4578 0.5213 0.5213 5.4771 5.4771 6.4810 6.4810 6.6359 6.6359 8.1242 8.1244 8.3798 8.3804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5110 0.2023 ( 6400 PWs) bands (ev): -17.1651 -17.1651 -17.1370 -17.1370 -16.6981 -16.6981 -16.4026 -16.4026 -12.4932 -12.4932 -12.4051 -12.4051 -10.5375 -10.5375 -10.4312 -10.4312 -7.3910 -7.3910 -6.9850 -6.9850 -6.3230 -6.3230 -6.1957 -6.1957 -5.7478 -5.7478 -5.7016 -5.7016 -5.4291 -5.4291 -5.3635 -5.3635 -4.3302 -4.3302 -3.8605 -3.8605 -3.7595 -3.7595 -3.6248 -3.6248 -3.1663 -3.1663 -2.7009 -2.7009 -1.3885 -1.3885 -0.6995 -0.6995 0.5139 0.5139 0.5932 0.5932 5.1268 5.1268 6.2944 6.2944 7.0437 7.0437 8.0069 8.0069 8.4917 8.4921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5110 0.3953 ( 6391 PWs) bands (ev): -17.1659 -17.1659 -17.1479 -17.1479 -16.6489 -16.6489 -16.4420 -16.4420 -12.4816 -12.4816 -12.4194 -12.4194 -10.5148 -10.5148 -10.4399 -10.4399 -7.3445 -7.3445 -7.0590 -7.0590 -6.3193 -6.3193 -6.2347 -6.2347 -5.7303 -5.7303 -5.6863 -5.6863 -5.4132 -5.4132 -5.3709 -5.3709 -4.2628 -4.2628 -3.9352 -3.9352 -3.7194 -3.7194 -3.6090 -3.6090 -3.1617 -3.1617 -2.8112 -2.8112 -1.2315 -1.2315 -0.7279 -0.7279 0.4847 0.4847 0.5161 0.5161 5.3417 5.3417 6.4940 6.4940 6.5163 6.5163 7.9475 7.9477 8.3014 8.3021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5110-0.1836 ( 6374 PWs) bands (ev): -17.1623 -17.1623 -17.1623 -17.1623 -16.5409 -16.5409 -16.5409 -16.5409 -12.4519 -12.4519 -12.4519 -12.4519 -10.4703 -10.4703 -10.4703 -10.4703 -7.2152 -7.2152 -7.2152 -7.2152 -6.2937 -6.2937 -6.2937 -6.2937 -5.6922 -5.6922 -5.6922 -5.6922 -5.3888 -5.3888 -5.3888 -5.3888 -4.1000 -4.1000 -4.1000 -4.1000 -3.6429 -3.6429 -3.6429 -3.6429 -3.0334 -3.0334 -3.0334 -3.0334 -0.9177 -0.9177 -0.9177 -0.9177 0.4489 0.4489 0.4489 0.4489 5.8373 5.8373 5.8373 5.8373 7.1159 7.1159 7.1159 7.1160 8.3540 8.3540 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 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 ( 6383 PWs) bands (ev): -17.3645 -17.3645 -17.1201 -17.1201 -16.5177 -16.5177 -16.4335 -16.4335 -12.4788 -12.4788 -12.3098 -12.3098 -10.3451 -10.3451 -10.1707 -10.1707 -7.5104 -7.5104 -7.3702 -7.3702 -6.4604 -6.4604 -6.0173 -6.0173 -5.9113 -5.9113 -5.9042 -5.9042 -5.6518 -5.6518 -5.4569 -5.4569 -4.1254 -4.1254 -4.0780 -4.0780 -3.9315 -3.9315 -3.6974 -3.6974 -2.8114 -2.8114 -2.6827 -2.6827 -0.7870 -0.7870 -0.7272 -0.7272 0.0378 0.0378 0.5915 0.5915 5.6014 5.6014 7.0215 7.0215 7.6779 7.6779 7.8708 7.8708 8.4266 8.4266 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 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 0.1930 ( 6382 PWs) bands (ev): -17.3323 -17.3323 -17.1605 -17.1605 -16.5017 -16.5017 -16.4430 -16.4430 -12.4553 -12.4553 -12.3359 -12.3359 -10.3184 -10.3184 -10.1952 -10.1952 -7.4886 -7.4886 -7.3797 -7.3797 -6.3990 -6.3990 -6.0023 -6.0023 -5.9926 -5.9926 -5.8988 -5.8988 -5.6449 -5.6449 -5.4929 -5.4929 -4.0702 -4.0702 -4.0392 -4.0392 -3.9515 -3.9515 -3.7434 -3.7434 -2.8000 -2.8000 -2.7077 -2.7077 -0.8110 -0.8110 -0.7273 -0.7273 0.1120 0.1120 0.5085 0.5085 5.7284 5.7284 6.7578 6.7578 7.5526 7.5526 8.1462 8.1462 8.3822 8.3822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.3860 ( 6392 PWs) bands (ev): -17.2503 -17.2503 -17.2503 -17.2503 -16.4693 -16.4693 -16.4693 -16.4693 -12.3969 -12.3969 -12.3969 -12.3969 -10.2557 -10.2557 -10.2556 -10.2556 -7.4298 -7.4298 -7.4294 -7.4294 -6.2128 -6.2128 -6.2128 -6.2128 -5.9353 -5.9353 -5.9352 -5.9352 -5.5803 -5.5803 -5.5803 -5.5803 -4.0086 -4.0086 -4.0080 -4.0080 -3.8799 -3.8799 -3.8798 -3.8798 -2.7604 -2.7604 -2.7602 -2.7602 -0.7836 -0.7836 -0.7830 -0.7830 0.3075 0.3075 0.3084 0.3084 6.1485 6.1485 6.1492 6.1492 7.8449 7.8450 7.8451 7.8451 8.5595 8.5606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1703-0.0674 ( 6390 PWs) bands (ev): -17.3199 -17.3199 -17.1299 -17.1299 -16.4956 -16.4956 -16.4793 -16.4793 -12.4861 -12.4861 -12.3382 -12.3382 -10.3941 -10.3941 -10.2434 -10.2434 -7.4975 -7.4975 -7.3040 -7.3040 -6.4183 -6.4183 -5.9673 -5.9673 -5.9420 -5.9420 -5.8469 -5.8469 -5.5944 -5.5944 -5.4313 -5.4313 -4.0957 -4.0957 -4.0059 -4.0059 -3.9651 -3.9651 -3.6581 -3.6581 -2.9179 -2.9179 -2.6982 -2.6982 -0.9348 -0.9348 -0.7097 -0.7097 0.1596 0.1596 0.5893 0.5893 5.5550 5.5550 7.0617 7.0617 7.5991 7.5991 7.8902 7.8902 7.9819 7.9819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1703 0.1255 ( 6387 PWs) bands (ev): -17.3257 -17.3257 -17.1147 -17.1147 -16.5451 -16.5451 -16.4405 -16.4405 -12.4773 -12.4773 -12.3477 -12.3477 -10.3838 -10.3838 -10.2494 -10.2494 -7.4431 -7.4431 -7.3489 -7.3489 -6.4365 -6.4365 -5.9883 -5.9883 -5.9289 -5.9289 -5.8414 -5.8414 -5.5898 -5.5898 -5.4200 -5.4200 -4.1229 -4.1229 -4.0226 -4.0226 -3.9190 -3.9190 -3.6841 -3.6841 -2.8461 -2.8461 -2.7605 -2.7605 -0.8374 -0.8374 -0.7792 -0.7792 0.1115 0.1115 0.5860 0.5860 5.6928 5.6928 6.9431 6.9431 7.3170 7.3171 7.8108 7.8108 8.2328 8.2329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1703-0.4534 ( 6386 PWs) bands (ev): -17.2767 -17.2767 -17.1705 -17.1705 -16.5552 -16.5552 -16.4254 -16.4254 -12.4328 -12.4328 -12.3951 -12.3951 -10.3356 -10.3356 -10.2962 -10.2962 -7.4191 -7.4191 -7.3591 -7.3591 -6.3235 -6.3235 -6.1094 -6.1094 -5.9103 -5.9103 -5.8520 -5.8520 -5.5580 -5.5580 -5.4768 -5.4768 -4.1385 -4.1385 -3.9609 -3.9609 -3.8467 -3.8467 -3.7778 -3.7778 -2.8861 -2.8861 -2.7271 -2.7271 -0.9548 -0.9548 -0.6912 -0.6912 0.2252 0.2252 0.4607 0.4607 6.0391 6.0391 6.3463 6.3463 7.2457 7.2457 7.8057 7.8057 8.3956 8.3957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1703-0.2604 ( 6383 PWs) bands (ev): -17.2583 -17.2583 -17.1978 -17.1978 -16.5254 -16.5254 -16.4449 -16.4449 -12.4538 -12.4538 -12.3734 -12.3734 -10.3572 -10.3572 -10.2787 -10.2787 -7.4846 -7.4846 -7.3025 -7.3025 -6.2976 -6.2976 -6.1125 -6.1125 -5.9029 -5.9029 -5.8621 -5.8621 -5.5637 -5.5637 -5.4865 -5.4865 -4.1112 -4.1112 -3.9667 -3.9667 -3.8904 -3.8904 -3.7334 -3.7334 -2.9387 -2.9387 -2.6824 -2.6824 -1.0096 -1.0096 -0.6611 -0.6611 0.2896 0.2896 0.4441 0.4441 5.7335 5.7335 6.6871 6.6871 7.3916 7.3916 7.8354 7.8354 8.1874 8.1875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3407-0.1349 ( 6373 PWs) bands (ev): -17.2106 -17.2106 -17.1476 -17.1476 -16.5929 -16.5929 -16.4516 -16.4516 -12.4961 -12.4961 -12.3950 -12.3950 -10.4880 -10.4880 -10.3854 -10.3854 -7.4512 -7.4512 -7.1762 -7.1762 -6.3276 -6.3276 -6.1059 -6.1059 -5.8093 -5.8093 -5.7318 -5.7318 -5.4619 -5.4619 -5.3758 -5.3758 -4.1787 -4.1787 -3.9291 -3.9291 -3.8108 -3.8108 -3.5971 -3.5971 -3.1011 -3.1011 -2.7257 -2.7257 -1.1895 -1.1895 -0.6755 -0.6755 0.3465 0.3465 0.5832 0.5832 5.4672 5.4672 6.7261 6.7261 7.1082 7.1082 7.5839 7.5839 7.8922 7.8922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3407 0.0581 ( 6387 PWs) bands (ev): -17.2431 -17.2431 -17.1133 -17.1133 -16.5256 -16.5256 -16.5222 -16.5222 -12.4944 -12.4944 -12.3961 -12.3961 -10.4845 -10.4845 -10.3834 -10.3834 -7.3950 -7.3950 -7.2323 -7.2323 -6.3850 -6.3850 -6.0806 -6.0806 -5.8080 -5.8080 -5.7230 -5.7230 -5.4679 -5.4679 -5.3588 -5.3588 -4.0835 -4.0835 -4.0057 -4.0057 -3.8361 -3.8361 -3.6067 -3.6067 -3.0014 -3.0014 -2.8317 -2.8317 -1.0053 -1.0053 -0.8257 -0.8257 0.2943 0.2943 0.5960 0.5960 5.5953 5.5953 6.7513 6.7513 7.1363 7.1363 7.4946 7.4946 7.7688 7.7688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3407-0.5208 ( 6381 PWs) bands (ev): -17.2346 -17.2346 -17.1108 -17.1108 -16.6041 -16.6041 -16.4561 -16.4561 -12.4657 -12.4657 -12.4263 -12.4263 -10.4526 -10.4526 -10.4126 -10.4126 -7.3387 -7.3387 -7.2747 -7.2747 -6.3549 -6.3549 -6.1304 -6.1304 -5.7814 -5.7814 -5.7411 -5.7411 -5.4524 -5.4524 -5.3701 -5.3701 -4.1663 -4.1663 -3.9387 -3.9387 -3.7825 -3.7825 -3.6588 -3.6588 -3.0092 -3.0092 -2.8142 -2.8142 -1.0492 -1.0492 -0.7727 -0.7727 0.3016 0.3016 0.5432 0.5432 5.9546 5.9546 6.3325 6.3325 6.8424 6.8424 7.5602 7.5602 7.8532 7.8532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3407-0.3279 ( 6386 PWs) bands (ev): -17.1963 -17.1963 -17.1511 -17.1511 -16.6308 -16.6308 -16.4260 -16.4260 -12.4694 -12.4694 -12.4232 -12.4232 -10.4575 -10.4575 -10.4132 -10.4132 -7.4255 -7.4255 -7.1874 -7.1874 -6.2576 -6.2576 -6.2000 -6.2000 -5.7690 -5.7690 -5.7594 -5.7594 -5.4262 -5.4262 -5.4083 -5.4083 -4.2239 -4.2239 -3.8978 -3.8978 -3.7489 -3.7489 -3.6628 -3.6628 -3.0928 -3.0928 -2.7222 -2.7222 -1.1969 -1.1969 -0.6641 -0.6641 0.4143 0.4143 0.4761 0.4761 5.7221 5.7221 6.5482 6.5482 6.6776 6.6776 7.6529 7.6529 8.0285 8.0285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5110 0.2023 ( 6384 PWs) bands (ev): -17.1571 -17.1571 -17.1344 -17.1344 -16.6699 -16.6699 -16.4305 -16.4305 -12.4984 -12.4984 -12.4241 -12.4241 -10.5331 -10.5331 -10.4551 -10.4551 -7.4221 -7.4221 -7.1057 -7.1057 -6.2826 -6.2826 -6.1914 -6.1914 -5.7280 -5.7280 -5.6869 -5.6869 -5.3887 -5.3887 -5.3511 -5.3511 -4.2514 -4.2514 -3.8732 -3.8732 -3.7213 -3.7213 -3.5733 -3.5733 -3.1805 -3.1805 -2.7337 -2.7337 -1.3015 -1.3015 -0.6657 -0.6657 0.4256 0.4256 0.5789 0.5789 5.4310 5.4310 6.3471 6.3471 6.9987 6.9987 7.5410 7.5410 7.8176 7.8177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5110 0.3953 ( 6388 PWs) bands (ev): -17.1572 -17.1572 -17.1414 -17.1414 -16.6316 -16.6316 -16.4632 -16.4632 -12.4875 -12.4875 -12.4348 -12.4348 -10.5197 -10.5197 -10.4637 -10.4637 -7.3785 -7.3785 -7.1500 -7.1500 -6.2841 -6.2841 -6.2164 -6.2164 -5.7289 -5.7289 -5.6757 -5.6757 -5.3825 -5.3825 -5.3568 -5.3568 -4.1889 -4.1889 -3.9182 -3.9182 -3.7209 -3.7209 -3.5878 -3.5878 -3.1350 -3.1350 -2.7949 -2.7949 -1.2075 -1.2075 -0.7333 -0.7333 0.4204 0.4204 0.5452 0.5452 5.5916 5.5916 6.5202 6.5202 6.6079 6.6079 7.6126 7.6126 7.7622 7.7622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5110-0.1836 ( 6382 PWs) bands (ev): -17.1527 -17.1527 -17.1527 -17.1527 -16.5448 -16.5448 -16.5448 -16.5448 -12.4610 -12.4610 -12.4610 -12.4610 -10.4893 -10.4893 -10.4893 -10.4893 -7.2655 -7.2655 -7.2653 -7.2653 -6.2623 -6.2623 -6.2622 -6.2622 -5.6983 -5.6983 -5.6982 -5.6982 -5.3691 -5.3691 -5.3691 -5.3691 -4.0444 -4.0444 -4.0439 -4.0439 -3.6683 -3.6683 -3.6675 -3.6675 -2.9685 -2.9685 -2.9675 -2.9675 -0.9590 -0.9590 -0.9585 -0.9585 0.4667 0.4667 0.4672 0.4672 5.9896 5.9896 5.9899 5.9899 7.1893 7.1893 7.1894 7.1894 7.8220 7.8221 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 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 ( 6388 PWs) bands (ev): -17.2762 -17.2762 -17.1808 -17.1808 -16.5020 -16.5020 -16.4719 -16.4719 -12.4235 -12.4235 -12.3592 -12.3592 -10.3234 -10.3234 -10.2589 -10.2589 -7.5906 -7.5906 -7.5508 -7.5508 -6.1934 -6.1934 -6.0804 -6.0804 -5.9800 -5.9800 -5.9367 -5.9367 -5.5234 -5.5234 -5.4556 -5.4556 -4.0031 -4.0031 -3.9505 -3.9505 -3.9161 -3.9161 -3.7650 -3.7650 -2.7403 -2.7403 -2.6933 -2.6933 -0.7738 -0.7738 -0.7673 -0.7673 0.2186 0.2186 0.4144 0.4144 5.8130 5.8130 6.3489 6.3489 7.8630 7.8630 8.1148 8.1148 8.3282 8.3282 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 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 0.1930 ( 6392 PWs) bands (ev): -17.2605 -17.2605 -17.1928 -17.1928 -16.5008 -16.5008 -16.4789 -16.4789 -12.4146 -12.4146 -12.3691 -12.3691 -10.3152 -10.3152 -10.2697 -10.2697 -7.5731 -7.5731 -7.5403 -7.5403 -6.1747 -6.1747 -6.0396 -6.0396 -5.9774 -5.9774 -5.9452 -5.9452 -5.5467 -5.5467 -5.4917 -5.4917 -4.0003 -4.0003 -3.9596 -3.9596 -3.9089 -3.9089 -3.8030 -3.8030 -2.7387 -2.7387 -2.7054 -2.7054 -0.7686 -0.7686 -0.7250 -0.7250 0.2125 0.2125 0.3591 0.3591 5.9620 5.9620 6.4383 6.4383 7.6096 7.6096 8.0171 8.0171 8.5460 8.5461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.3860 ( 6380 PWs) bands (ev): -17.2248 -17.2248 -17.2248 -17.2248 -16.4927 -16.4927 -16.4927 -16.4927 -12.3922 -12.3922 -12.3922 -12.3922 -10.2938 -10.2938 -10.2937 -10.2937 -7.5428 -7.5428 -7.5423 -7.5423 -6.1059 -6.1059 -6.1058 -6.1058 -5.9287 -5.9287 -5.9286 -5.9286 -5.5565 -5.5565 -5.5565 -5.5565 -3.9818 -3.9818 -3.9809 -3.9809 -3.8728 -3.8728 -3.8724 -3.8724 -2.7275 -2.7275 -2.7273 -2.7273 -0.7238 -0.7238 -0.7228 -0.7228 0.2547 0.2547 0.2561 0.2561 6.3101 6.3101 6.3109 6.3109 7.6506 7.6506 7.6515 7.6515 8.8449 8.8451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1703-0.0674 ( 6378 PWs) bands (ev): -17.2456 -17.2456 -17.1709 -17.1709 -16.5029 -16.5029 -16.4972 -16.4972 -12.4429 -12.4429 -12.3856 -12.3856 -10.3754 -10.3754 -10.3209 -10.3209 -7.5633 -7.5633 -7.4961 -7.4961 -6.1733 -6.1733 -6.0221 -6.0221 -5.9425 -5.9425 -5.9077 -5.9077 -5.4870 -5.4870 -5.4306 -5.4306 -4.0227 -4.0227 -3.9574 -3.9574 -3.8495 -3.8495 -3.7270 -3.7270 -2.8103 -2.8103 -2.7210 -2.7210 -0.8810 -0.8810 -0.7904 -0.7904 0.2953 0.2953 0.4587 0.4587 5.8764 5.8764 6.4249 6.4249 7.6827 7.6827 7.9195 7.9195 8.0932 8.0932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1703 0.1255 ( 6397 PWs) bands (ev): -17.2475 -17.2475 -17.1653 -17.1653 -16.5218 -16.5218 -16.4833 -16.4833 -12.4382 -12.4382 -12.3887 -12.3887 -10.3765 -10.3765 -10.3259 -10.3259 -7.5210 -7.5210 -7.4910 -7.4910 -6.2126 -6.2126 -6.0700 -6.0700 -5.9223 -5.9223 -5.9017 -5.9017 -5.4808 -5.4808 -5.4177 -5.4177 -4.0111 -4.0111 -3.9511 -3.9511 -3.8556 -3.8556 -3.7550 -3.7550 -2.7819 -2.7819 -2.7374 -2.7374 -0.8428 -0.8428 -0.8036 -0.8036 0.2621 0.2621 0.4282 0.4282 5.9293 5.9293 6.4493 6.4493 7.6176 7.6176 7.9735 7.9735 8.2635 8.2635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1703-0.4534 ( 6378 PWs) bands (ev): -17.2248 -17.2248 -17.1829 -17.1829 -16.5311 -16.5311 -16.4811 -16.4811 -12.4222 -12.4222 -12.4072 -12.4072 -10.3596 -10.3596 -10.3427 -10.3427 -7.5021 -7.5021 -7.4736 -7.4736 -6.1939 -6.1939 -6.1077 -6.1077 -5.8886 -5.8886 -5.8580 -5.8580 -5.5014 -5.5014 -5.4650 -5.4650 -4.0438 -4.0438 -3.9842 -3.9842 -3.7930 -3.7930 -3.7849 -3.7849 -2.8174 -2.8174 -2.7374 -2.7374 -0.8421 -0.8421 -0.7099 -0.7099 0.2590 0.2590 0.3352 0.3352 6.2244 6.2244 6.5068 6.5068 7.3351 7.3351 7.7902 7.7902 7.9845 7.9845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1703-0.2604 ( 6373 PWs) bands (ev): -17.2180 -17.2180 -17.1935 -17.1935 -16.5197 -16.5197 -16.4875 -16.4875 -12.4318 -12.4318 -12.3992 -12.3992 -10.3613 -10.3613 -10.3349 -10.3349 -7.5456 -7.5456 -7.4787 -7.4787 -6.1445 -6.1445 -6.0835 -6.0835 -5.8940 -5.8940 -5.8614 -5.8614 -5.5077 -5.5077 -5.4804 -5.4804 -4.0554 -4.0554 -3.9844 -3.9844 -3.8098 -3.8098 -3.7409 -3.7409 -2.8399 -2.8399 -2.7264 -2.7264 -0.8682 -0.8682 -0.7116 -0.7116 0.2897 0.2897 0.3707 0.3707 6.1194 6.1194 6.5258 6.5258 7.5254 7.5254 7.5887 7.5888 7.9312 7.9312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3407-0.1349 ( 6373 PWs) bands (ev): -17.1758 -17.1758 -17.1504 -17.1504 -16.5587 -16.5587 -16.5033 -16.5033 -12.4795 -12.4795 -12.4387 -12.4387 -10.4746 -10.4746 -10.4396 -10.4396 -7.4791 -7.4791 -7.3778 -7.3778 -6.2023 -6.2023 -6.1282 -6.1282 -5.7854 -5.7854 -5.7370 -5.7370 -5.3913 -5.3913 -5.3637 -5.3637 -4.0716 -4.0716 -3.9631 -3.9631 -3.7041 -3.7041 -3.6155 -3.6155 -2.9651 -2.9651 -2.7997 -2.7997 -1.0243 -1.0243 -0.7980 -0.7980 0.3839 0.3839 0.5056 0.5056 6.0374 6.0374 6.6273 6.6273 7.0573 7.0573 7.3034 7.3034 7.4963 7.4963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3407 0.0581 ( 6379 PWs) bands (ev): -17.1881 -17.1881 -17.1373 -17.1373 -16.5325 -16.5325 -16.5312 -16.5312 -12.4754 -12.4754 -12.4367 -12.4367 -10.4817 -10.4817 -10.4446 -10.4446 -7.4416 -7.4416 -7.3786 -7.3786 -6.2255 -6.2255 -6.1177 -6.1177 -5.8073 -5.8073 -5.7654 -5.7654 -5.3920 -5.3920 -5.3509 -5.3509 -3.9928 -3.9928 -3.9364 -3.9364 -3.7645 -3.7645 -3.6861 -3.6861 -2.8761 -2.8761 -2.8041 -2.8041 -0.9963 -0.9963 -0.9237 -0.9237 0.4012 0.4012 0.5195 0.5195 6.0069 6.0069 6.5518 6.5518 7.1031 7.1031 7.4455 7.4455 7.7516 7.7516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3407-0.5208 ( 6377 PWs) bands (ev): -17.1836 -17.1836 -17.1358 -17.1358 -16.5637 -16.5637 -16.5075 -16.5075 -12.4641 -12.4641 -12.4488 -12.4488 -10.4728 -10.4728 -10.4558 -10.4558 -7.3968 -7.3968 -7.3664 -7.3664 -6.2536 -6.2536 -6.1671 -6.1671 -5.7741 -5.7741 -5.7531 -5.7531 -5.3969 -5.3969 -5.3588 -5.3588 -4.0286 -4.0286 -3.9478 -3.9478 -3.7288 -3.7288 -3.6843 -3.6843 -2.9025 -2.9025 -2.8027 -2.8027 -0.9937 -0.9937 -0.8606 -0.8606 0.3787 0.3787 0.4569 0.4569 6.2145 6.2145 6.6530 6.6530 7.0477 7.0477 7.2662 7.2662 7.5244 7.5244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3407-0.3279 ( 6360 PWs) bands (ev): -17.1692 -17.1692 -17.1511 -17.1511 -16.5743 -16.5743 -16.4952 -16.4952 -12.4697 -12.4697 -12.4492 -12.4492 -10.4647 -10.4647 -10.4517 -10.4517 -7.4464 -7.4464 -7.3547 -7.3547 -6.2202 -6.2202 -6.1874 -6.1874 -5.7396 -5.7396 -5.7312 -5.7312 -5.3924 -5.3924 -5.3804 -5.3804 -4.0947 -4.0947 -3.9772 -3.9772 -3.6731 -3.6731 -3.6189 -3.6189 -2.9813 -2.9813 -2.8085 -2.8085 -1.0002 -1.0002 -0.7543 -0.7543 0.3702 0.3702 0.4318 0.4318 6.2916 6.2916 6.6894 6.6894 6.9721 6.9721 7.1860 7.1860 7.4074 7.4074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5110 0.2023 ( 6362 PWs) bands (ev): -17.1415 -17.1415 -17.1329 -17.1329 -16.5957 -16.5957 -16.5040 -16.5040 -12.4961 -12.4961 -12.4659 -12.4659 -10.5217 -10.5217 -10.4967 -10.4967 -7.4238 -7.4238 -7.3055 -7.3055 -6.2454 -6.2454 -6.2123 -6.2123 -5.6824 -5.6824 -5.6640 -5.6640 -5.3331 -5.3331 -5.3278 -5.3278 -4.1031 -4.1031 -3.9590 -3.9590 -3.6142 -3.6142 -3.5411 -3.5411 -3.0588 -3.0588 -2.8526 -2.8526 -1.0718 -1.0718 -0.7851 -0.7851 0.4043 0.4043 0.5123 0.5123 6.1576 6.1576 6.6355 6.6355 6.9552 6.9552 7.0683 7.0683 7.1399 7.1400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5110 0.3953 ( 6360 PWs) bands (ev): -17.1403 -17.1403 -17.1335 -17.1335 -16.5831 -16.5831 -16.5182 -16.5182 -12.4892 -12.4892 -12.4676 -12.4676 -10.5241 -10.5241 -10.5053 -10.5053 -7.3917 -7.3917 -7.3037 -7.3037 -6.2462 -6.2462 -6.2154 -6.2154 -5.7013 -5.7013 -5.6735 -5.6735 -5.3397 -5.3397 -5.3348 -5.3348 -4.0479 -4.0479 -3.9404 -3.9404 -3.6666 -3.6666 -3.6012 -3.6012 -2.9889 -2.9889 -2.8354 -2.8354 -1.0797 -1.0797 -0.8672 -0.8672 0.4346 0.4346 0.5139 0.5139 6.1967 6.1967 6.6785 6.6785 6.8162 6.8162 7.0343 7.0343 7.2094 7.2094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5110-0.1836 ( 6362 PWs) bands (ev): -17.1366 -17.1366 -17.1366 -17.1366 -16.5515 -16.5515 -16.5515 -16.5515 -12.4757 -12.4757 -12.4757 -12.4757 -10.5202 -10.5202 -10.5201 -10.5201 -7.3303 -7.3303 -7.3300 -7.3300 -6.2338 -6.2338 -6.2337 -6.2337 -5.7019 -5.7019 -5.7016 -5.7016 -5.3437 -5.3437 -5.3437 -5.3437 -3.9450 -3.9450 -3.9442 -3.9442 -3.7005 -3.7005 -3.6995 -3.6995 -2.8717 -2.8717 -2.8703 -2.8703 -1.0186 -1.0186 -1.0176 -1.0176 0.4894 0.4894 0.4902 0.4902 6.3815 6.3815 6.3818 6.3818 6.9491 6.9492 6.9496 6.9496 7.6007 7.6008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2975 ev ! total energy = -150.20053059 Ry Harris-Foulkes estimate = -150.20053059 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.01621679 Ry hartree contribution = 68.59051807 Ry xc contribution = -54.55646068 Ry ewald contribution = -62.21837119 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file H4CN.save init_run : 8.44s CPU 4.51s WALL ( 1 calls) electrons : 155.42s CPU 81.30s WALL ( 1 calls) Called by init_run: wfcinit : 7.36s CPU 3.87s WALL ( 1 calls) potinit : 0.46s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 137.30s CPU 71.80s WALL ( 8 calls) sum_band : 17.21s CPU 9.00s WALL ( 8 calls) v_of_rho : 0.14s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.13s CPU 0.07s WALL ( 9 calls) newd : 0.41s CPU 0.22s WALL ( 9 calls) mix_rho : 0.11s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.22s WALL ( 714 calls) cegterg : 135.27s CPU 70.71s WALL ( 336 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.42s WALL ( 336 calls) addusdens : 0.29s CPU 0.18s WALL ( 8 calls) Called by *egterg: h_psi : 87.92s CPU 46.22s WALL ( 1442 calls) s_psi : 4.01s CPU 2.08s WALL ( 1442 calls) g_psi : 0.20s CPU 0.09s WALL ( 1064 calls) cdiaghg : 33.56s CPU 17.47s WALL ( 1400 calls) cegterg:over : 6.23s CPU 3.22s WALL ( 1064 calls) cegterg:upda : 4.44s CPU 2.29s WALL ( 1064 calls) cegterg:last : 1.41s CPU 0.73s WALL ( 336 calls) cdiaghg:chol : 2.02s CPU 0.98s WALL ( 1400 calls) cdiaghg:inve : 1.10s CPU 0.62s WALL ( 1400 calls) cdiaghg:para : 2.09s CPU 1.05s WALL ( 2800 calls) Called by h_psi: h_psi:vloc : 77.32s CPU 40.77s WALL ( 1442 calls) h_psi:vnl : 10.20s CPU 5.27s WALL ( 1442 calls) add_vuspsi : 4.77s CPU 2.46s WALL ( 1442 calls) General routines calbec : 7.08s CPU 3.66s WALL ( 1778 calls) fft : 0.36s CPU 0.18s WALL ( 263 calls) ffts : 0.04s CPU 0.03s WALL ( 68 calls) fftw : 84.17s CPU 44.28s WALL ( 296548 calls) interpolate : 0.13s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 33.27s CPU 17.46s WALL ( 296879 calls) PWSCF : 2m47.94s CPU 1m32.79s WALL This run was terminated on: 0:29:50 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=