Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 4 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 93 53 16 3549 1554 255 Max 94 54 17 3553 1584 258 Sum 3377 1943 585 127829 56501 9219 bravais-lattice index = 14 lattice parameter (alat) = 11.9139 a.u. unit-cell volume = 1298.3056 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.913921 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.305558 celldm(5)= -0.305558 celldm(6)= -0.388884 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.388884 0.921287 0.000000 ) a(3) = ( -0.305558 -0.460643 0.833332 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.422109 0.600001 ) b(2) = ( 0.000000 1.085438 0.600001 ) b(3) = ( 0.000000 0.000000 1.200002 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) P 5.00 30.97380 P( 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 -1 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.1944419 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4606434 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4166659 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2400004), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4800009), wk = 0.0160000 k( 4) = ( 0.0000000 0.2170877 0.1200002), wk = 0.0320000 k( 5) = ( 0.0000000 0.2170877 0.3600007), wk = 0.0320000 k( 6) = ( 0.0000000 0.2170877 0.6000011), wk = 0.0160000 k( 7) = ( 0.0000000 0.4341753 0.2400004), wk = 0.0320000 k( 8) = ( 0.0000000 0.4341753 0.4800009), wk = 0.0320000 k( 9) = ( 0.0000000 0.4341753 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0844219 0.1200002), wk = 0.0320000 k( 11) = ( 0.2000000 0.0844219 0.3600007), wk = 0.0320000 k( 12) = ( 0.2000000 0.0844219 0.6000011), wk = 0.0160000 k( 13) = ( 0.2000000 0.3015095 0.2400004), wk = 0.0320000 k( 14) = ( 0.2000000 0.3015095 0.4800009), wk = 0.0320000 k( 15) = ( 0.2000000 0.3015095 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5185972 0.3600007), wk = 0.0320000 k( 17) = ( 0.2000000 0.5185972 0.6000011), wk = 0.0160000 k( 18) = ( 0.2000000 0.5185972 -0.1200002), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3497535 -0.1200002), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3497535 0.3600007), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3497535 -0.6000011), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1326658 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1326658 0.2400004), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1326658 0.4800009), wk = 0.0320000 k( 25) = ( 0.4000000 0.1688437 0.2400004), wk = 0.0320000 k( 26) = ( 0.4000000 0.1688437 0.4800009), wk = 0.0320000 k( 27) = ( 0.4000000 0.1688437 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3859314 0.3600007), wk = 0.0320000 k( 29) = ( 0.4000000 0.3859314 0.6000011), wk = 0.0160000 k( 30) = ( 0.4000000 0.3859314 -0.1200002), wk = 0.0320000 k( 31) = ( 0.4000000 0.6030190 0.4800009), wk = 0.0320000 k( 32) = ( 0.4000000 0.6030190 0.9600018), wk = 0.0320000 k( 33) = ( 0.4000000 0.6030190 0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2653316 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2653316 0.2400004), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2653316 0.4800009), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0482439 0.1200002), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0482439 0.3600007), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0482439 0.6000011), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 127829 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 56501 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 412, 96) NL pseudopotentials 0.80 Mb ( 206, 256) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3551) G-vector shells 0.01 Mb ( 1616) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 412, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.75 Mb ( 256, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.96197, renormalised to 80.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 36.5 secs total energy = -409.37863090 Ry Harris-Foulkes estimate = -411.22179001 Ry estimated scf accuracy < 2.58578871 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 3.4 total cpu time spent up to now is 59.0 secs total energy = -410.02774850 Ry Harris-Foulkes estimate = -411.20593210 Ry estimated scf accuracy < 2.40519453 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 1.0 total cpu time spent up to now is 73.4 secs total energy = -410.03916984 Ry Harris-Foulkes estimate = -410.24255011 Ry estimated scf accuracy < 0.30465692 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 5.7 total cpu time spent up to now is 103.9 secs total energy = -410.52043790 Ry Harris-Foulkes estimate = -410.79667044 Ry estimated scf accuracy < 0.92346189 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 2.2 total cpu time spent up to now is 118.8 secs total energy = -410.34424340 Ry Harris-Foulkes estimate = -410.54447959 Ry estimated scf accuracy < 0.38323610 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 3.1 total cpu time spent up to now is 141.5 secs total energy = -410.50532000 Ry Harris-Foulkes estimate = -410.54191811 Ry estimated scf accuracy < 0.07316393 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-05, avg # of iterations = 3.1 total cpu time spent up to now is 158.6 secs total energy = -410.51591206 Ry Harris-Foulkes estimate = -410.51578710 Ry estimated scf accuracy < 0.00236512 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 7.6 total cpu time spent up to now is 192.8 secs total energy = -410.52059955 Ry Harris-Foulkes estimate = -410.52064004 Ry estimated scf accuracy < 0.00015196 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 1.4 total cpu time spent up to now is 207.4 secs total energy = -410.52066655 Ry Harris-Foulkes estimate = -410.52060558 Ry estimated scf accuracy < 0.00006265 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-08, avg # of iterations = 3.8 total cpu time spent up to now is 230.2 secs total energy = -410.52060553 Ry Harris-Foulkes estimate = -410.52072463 Ry estimated scf accuracy < 0.00041462 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-08, avg # of iterations = 3.0 total cpu time spent up to now is 248.6 secs total energy = -410.52061774 Ry Harris-Foulkes estimate = -410.52062450 Ry estimated scf accuracy < 0.00011370 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-08, avg # of iterations = 3.0 total cpu time spent up to now is 265.2 secs total energy = -410.52059564 Ry Harris-Foulkes estimate = -410.52062116 Ry estimated scf accuracy < 0.00008387 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-08, avg # of iterations = 1.5 total cpu time spent up to now is 280.9 secs total energy = -410.52059800 Ry Harris-Foulkes estimate = -410.52059950 Ry estimated scf accuracy < 0.00002857 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 3.1 total cpu time spent up to now is 298.5 secs total energy = -410.52060261 Ry Harris-Foulkes estimate = -410.52060172 Ry estimated scf accuracy < 0.00001554 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 3.0 total cpu time spent up to now is 315.3 secs total energy = -410.52060452 Ry Harris-Foulkes estimate = -410.52060381 Ry estimated scf accuracy < 0.00001176 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 329.6 secs total energy = -410.52060154 Ry Harris-Foulkes estimate = -410.52060469 Ry estimated scf accuracy < 0.00001326 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.8 total cpu time spent up to now is 345.7 secs total energy = -410.52060153 Ry Harris-Foulkes estimate = -410.52060214 Ry estimated scf accuracy < 0.00000547 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 362.2 secs total energy = -410.52060083 Ry Harris-Foulkes estimate = -410.52060197 Ry estimated scf accuracy < 0.00000286 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 3.1 total cpu time spent up to now is 381.0 secs total energy = -410.52060139 Ry Harris-Foulkes estimate = -410.52060141 Ry estimated scf accuracy < 0.00000009 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 4.0 total cpu time spent up to now is 402.7 secs total energy = -410.52060149 Ry Harris-Foulkes estimate = -410.52060149 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 2.9 total cpu time spent up to now is 420.2 secs total energy = -410.52060150 Ry Harris-Foulkes estimate = -410.52060149 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 442.6 secs total energy = -410.52060157 Ry Harris-Foulkes estimate = -410.52060151 Ry estimated scf accuracy < 0.00000010 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 465.1 secs total energy = -410.52060141 Ry Harris-Foulkes estimate = -410.52060158 Ry estimated scf accuracy < 0.00000033 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 4.0 total cpu time spent up to now is 491.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7027 PWs) bands (ev): -24.4897 -24.4897 -24.4675 -24.4675 -18.0799 -18.0799 -17.4249 -17.4249 -15.8566 -15.8566 -15.7550 -15.7550 -15.7507 -15.7507 -15.2565 -15.2565 -14.9071 -14.9071 -14.9017 -14.9017 -8.2311 -8.2311 -8.1450 -8.1450 -7.9871 -7.9871 -7.9540 -7.9540 -7.8994 -7.8994 -7.8549 -7.8549 -6.1444 -6.1444 -4.7310 -4.7310 -4.3718 -4.3718 -3.9766 -3.9766 -3.9701 -3.9701 -2.0800 -2.0800 -2.0704 -2.0704 -1.8852 -1.8852 -1.3250 -1.3250 -1.2622 -1.2622 -0.7180 -0.7180 -0.7007 -0.7007 -0.2818 -0.2818 0.5149 0.5149 0.5903 0.5903 0.8402 0.8402 0.8615 0.8615 1.0039 1.0039 1.1062 1.1062 1.5634 1.5634 1.5681 1.5681 1.8351 1.8351 2.1341 2.1341 2.1430 2.1430 7.7109 7.7109 10.3912 10.3912 10.6763 10.6763 10.6932 10.6932 11.6273 11.6273 11.8911 11.8911 11.9030 11.9030 12.0144 12.0144 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2400 ( 7050 PWs) bands (ev): -24.4875 -24.4875 -24.4696 -24.4696 -18.0325 -18.0325 -17.5113 -17.5113 -15.8593 -15.8578 -15.7787 -15.7758 -15.6486 -15.6486 -15.2110 -15.2077 -14.9709 -14.9708 -14.9276 -14.9256 -8.2309 -8.2234 -8.1602 -8.1575 -7.9862 -7.9848 -7.9519 -7.9419 -7.9145 -7.9131 -7.8654 -7.8643 -6.0125 -6.0124 -4.7652 -4.7648 -4.6399 -4.6360 -4.0136 -4.0098 -3.5764 -3.5763 -2.3361 -2.3361 -2.0919 -2.0892 -1.9242 -1.9182 -1.2511 -1.2481 -1.1006 -1.0971 -0.7757 -0.7743 -0.7359 -0.7325 -0.2036 -0.2016 0.5165 0.5178 0.5871 0.5899 0.6462 0.6468 0.8493 0.8506 1.0444 1.0496 1.0921 1.0974 1.5032 1.5078 1.6317 1.6318 1.8963 1.9056 2.0969 2.0977 2.1177 2.1221 8.1237 8.1239 10.4026 10.4059 10.7446 10.7471 10.8794 10.8814 11.3880 11.3970 11.5406 11.5417 11.6986 11.7024 11.7506 11.7532 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4800 ( 7060 PWs) bands (ev): -24.4818 -24.4818 -24.4750 -24.4750 -17.8976 -17.8976 -17.7032 -17.7032 -15.8536 -15.8508 -15.8242 -15.8207 -15.4095 -15.4094 -15.1558 -15.1552 -15.1044 -15.1007 -14.9980 -14.9944 -8.2175 -8.2086 -8.1909 -8.1846 -7.9776 -7.9724 -7.9580 -7.9483 -7.9153 -7.9153 -7.8894 -7.8881 -5.6849 -5.6845 -5.2560 -5.2555 -4.4098 -4.4034 -4.1617 -4.1553 -3.0887 -3.0886 -2.6944 -2.6943 -2.1163 -2.1113 -2.0633 -2.0566 -1.0982 -1.0955 -0.9797 -0.9769 -0.8359 -0.8317 -0.8134 -0.8088 0.0100 0.0131 0.3095 0.3141 0.5349 0.5400 0.5654 0.5696 0.8809 0.8830 0.9649 0.9668 1.1993 1.2001 1.3664 1.3693 1.7960 1.7967 1.9744 1.9768 1.9939 2.0030 2.0656 2.0736 9.1443 9.1448 10.1990 10.2018 10.9293 10.9359 10.9862 10.9915 11.2143 11.2147 11.3175 11.3209 11.4863 11.4889 11.5939 11.5968 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2171 0.1200 ( 7045 PWs) bands (ev): -24.4879 -24.4879 -24.4690 -24.4690 -18.0479 -18.0479 -17.4907 -17.4907 -15.8424 -15.8419 -15.7571 -15.7566 -15.7090 -15.7073 -15.2377 -15.2350 -14.9501 -14.9484 -14.8977 -14.8975 -8.2338 -8.2290 -8.1609 -8.1588 -7.9882 -7.9846 -7.9578 -7.9529 -7.9068 -7.9052 -7.8723 -7.8715 -6.0448 -6.0446 -4.9042 -4.9029 -4.4206 -4.4204 -3.9596 -3.9594 -3.7032 -3.7018 -2.2231 -2.2185 -2.1129 -2.1070 -1.9206 -1.9155 -1.2800 -1.2783 -1.1202 -1.1179 -0.7578 -0.7528 -0.7399 -0.7353 -0.1853 -0.1840 0.4245 0.4250 0.5680 0.5706 0.7322 0.7352 0.8615 0.8682 0.9965 1.0025 1.1461 1.1470 1.5389 1.5458 1.5816 1.5841 1.8429 1.8499 2.0959 2.0982 2.1322 2.1348 8.1240 8.1241 10.3648 10.3681 10.6675 10.6733 10.6992 10.7041 11.3444 11.3563 11.5235 11.5343 11.6189 11.6221 11.6653 11.6658 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2171 0.3600 ( 7056 PWs) bands (ev): -24.4842 -24.4842 -24.4725 -24.4725 -17.9637 -17.9637 -17.6224 -17.6224 -15.8505 -15.8486 -15.7937 -15.7906 -15.5464 -15.5440 -15.1565 -15.1526 -15.0787 -15.0766 -14.9281 -14.9259 -8.2276 -8.2219 -8.1815 -8.1780 -7.9881 -7.9839 -7.9511 -7.9395 -7.9272 -7.9195 -7.8842 -7.8820 -5.8365 -5.8359 -5.1057 -5.1051 -4.4800 -4.4758 -4.0369 -4.0323 -3.2774 -3.2753 -2.5208 -2.5187 -2.1395 -2.1372 -1.9909 -1.9854 -1.1589 -1.1567 -0.9883 -0.9849 -0.8405 -0.8361 -0.7954 -0.7911 -0.0651 -0.0628 0.3729 0.3754 0.4835 0.4860 0.6265 0.6291 0.8760 0.8806 0.9944 0.9989 1.1759 1.1771 1.4505 1.4552 1.6921 1.6939 1.9080 1.9146 2.0324 2.0355 2.1076 2.1124 8.8132 8.8135 10.3469 10.3512 10.6637 10.6688 10.8643 10.8709 11.0983 11.1039 11.3050 11.3089 11.5050 11.5154 11.6385 11.6414 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2171 0.6000 ( 7061 PWs) bands (ev): -24.4793 -24.4793 -24.4773 -24.4773 -17.8375 -17.8375 -17.7759 -17.7759 -15.8373 -15.8367 -15.8304 -15.8291 -15.3460 -15.3440 -15.2725 -15.2697 -15.0314 -15.0308 -15.0080 -15.0058 -8.2154 -8.2133 -8.2022 -8.1918 -7.9864 -7.9784 -7.9528 -7.9504 -7.9166 -7.9120 -7.9022 -7.8981 -5.5492 -5.5478 -5.4392 -5.4390 -4.2860 -4.2858 -4.2106 -4.2076 -2.9236 -2.9221 -2.7895 -2.7863 -2.1256 -2.1219 -2.1021 -2.1020 -1.0149 -1.0135 -1.0119 -1.0110 -0.8734 -0.8727 -0.8371 -0.8349 0.1213 0.1230 0.1675 0.1680 0.5117 0.5141 0.5802 0.5829 0.9167 0.9178 0.9348 0.9364 1.2851 1.2855 1.3162 1.3199 1.8506 1.8522 1.8564 1.8586 2.0355 2.0397 2.0501 2.0518 9.8195 9.8211 9.8219 9.8220 10.5909 10.5917 10.9096 10.9101 11.0185 11.0207 11.3100 11.3154 11.4643 11.4670 11.5089 11.5118 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4342 0.2400 ( 7044 PWs) bands (ev): -24.4843 -24.4843 -24.4721 -24.4721 -17.9762 -17.9762 -17.6133 -17.6132 -15.8369 -15.8368 -15.7638 -15.7635 -15.6115 -15.6104 -15.1853 -15.1813 -15.0537 -15.0507 -14.8868 -14.8867 -8.2333 -8.2283 -8.1891 -8.1838 -7.9949 -7.9895 -7.9548 -7.9457 -7.9306 -7.9219 -7.8873 -7.8871 -5.8545 -5.8541 -5.1530 -5.1526 -4.4366 -4.4365 -3.9373 -3.9372 -3.3269 -3.3258 -2.4752 -2.4733 -2.1049 -2.1017 -2.0025 -1.9983 -1.1536 -1.1522 -0.9731 -0.9705 -0.8915 -0.8883 -0.7859 -0.7844 -0.0140 -0.0134 0.2761 0.2790 0.4265 0.4309 0.6854 0.6869 0.8904 0.8983 0.9493 0.9573 1.2272 1.2278 1.5260 1.5316 1.6315 1.6347 1.8066 1.8109 2.0550 2.0571 2.1133 2.1157 9.0670 9.0677 10.0882 10.0910 10.5232 10.5250 10.7065 10.7143 10.9394 10.9439 11.2870 11.2932 11.3839 11.3885 11.7630 11.7683 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4342 0.4800 ( 7065 PWs) bands (ev): -24.4822 -24.4822 -24.4741 -24.4741 -17.9267 -17.9266 -17.6800 -17.6800 -15.8349 -15.8334 -15.7971 -15.7942 -15.5108 -15.5083 -15.2221 -15.2183 -15.0371 -15.0338 -14.9238 -14.9216 -8.2304 -8.2265 -8.1966 -8.1901 -7.9974 -7.9901 -7.9512 -7.9436 -7.9296 -7.9241 -7.8968 -7.8931 -5.7404 -5.7390 -5.2847 -5.2840 -4.3628 -4.3601 -4.0352 -4.0309 -3.1390 -3.1369 -2.5710 -2.5678 -2.1189 -2.1176 -2.0701 -2.0680 -1.0679 -1.0658 -0.9730 -0.9703 -0.9213 -0.9157 -0.8285 -0.8249 0.0539 0.0564 0.2114 0.2154 0.4448 0.4473 0.6472 0.6504 0.9062 0.9125 0.9368 0.9424 1.2577 1.2593 1.4428 1.4484 1.7237 1.7284 1.8071 1.8122 2.0447 2.0498 2.0853 2.0895 9.5969 9.5979 9.9515 9.9527 10.3482 10.3508 10.7838 10.7862 10.8694 10.8715 11.2845 11.2892 11.4876 11.4904 11.6167 11.6212 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4342 0.0000 ( 7072 PWs) bands (ev): -24.4853 -24.4853 -24.4712 -24.4712 -17.9992 -17.9992 -17.5794 -17.5794 -15.8251 -15.8248 -15.7850 -15.7825 -15.6190 -15.6176 -15.2450 -15.2415 -14.9531 -14.9529 -14.9216 -14.9197 -8.2338 -8.2328 -8.1819 -8.1779 -7.9936 -7.9893 -7.9595 -7.9537 -7.9153 -7.9120 -7.8917 -7.8896 -5.9046 -5.9035 -5.1401 -5.1391 -4.3255 -4.3253 -3.9999 -3.9963 -3.4326 -3.4313 -2.3557 -2.3542 -2.0921 -2.0889 -2.0333 -2.0304 -1.2026 -1.2009 -0.9966 -0.9957 -0.8286 -0.8263 -0.7898 -0.7870 -0.0145 -0.0124 0.2213 0.2228 0.5337 0.5357 0.6791 0.6831 0.8825 0.8835 0.9466 0.9499 1.2290 1.2313 1.4959 1.5020 1.6453 1.6464 1.7993 1.8074 2.0814 2.0848 2.0926 2.0942 8.8086 8.8090 10.2855 10.2880 10.4257 10.4283 10.6745 10.6746 11.1854 11.1897 11.3219 11.3286 11.3906 11.3923 11.6416 11.6435 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0844 0.1200 ( 7045 PWs) bands (ev): -24.4879 -24.4879 -24.4690 -24.4690 -18.0479 -18.0479 -17.4907 -17.4907 -15.8424 -15.8419 -15.7571 -15.7566 -15.7089 -15.7073 -15.2377 -15.2350 -14.9501 -14.9484 -14.8977 -14.8975 -8.2338 -8.2290 -8.1609 -8.1588 -7.9882 -7.9846 -7.9578 -7.9529 -7.9068 -7.9052 -7.8723 -7.8715 -6.0448 -6.0446 -4.9042 -4.9029 -4.4206 -4.4204 -3.9596 -3.9594 -3.7032 -3.7018 -2.2231 -2.2185 -2.1129 -2.1070 -1.9206 -1.9155 -1.2800 -1.2783 -1.1202 -1.1179 -0.7578 -0.7528 -0.7399 -0.7353 -0.1853 -0.1840 0.4245 0.4250 0.5680 0.5706 0.7322 0.7352 0.8615 0.8682 0.9965 1.0025 1.1461 1.1470 1.5389 1.5458 1.5816 1.5841 1.8429 1.8499 2.0959 2.0982 2.1322 2.1348 8.1240 8.1241 10.3648 10.3681 10.6675 10.6733 10.6992 10.7041 11.3444 11.3563 11.5235 11.5343 11.6189 11.6221 11.6653 11.6658 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0844 0.3600 ( 7056 PWs) bands (ev): -24.4842 -24.4842 -24.4725 -24.4725 -17.9637 -17.9637 -17.6224 -17.6224 -15.8505 -15.8486 -15.7937 -15.7906 -15.5464 -15.5440 -15.1565 -15.1526 -15.0787 -15.0766 -14.9281 -14.9259 -8.2276 -8.2219 -8.1815 -8.1780 -7.9881 -7.9839 -7.9511 -7.9395 -7.9272 -7.9195 -7.8842 -7.8820 -5.8365 -5.8359 -5.1057 -5.1051 -4.4801 -4.4758 -4.0369 -4.0323 -3.2774 -3.2753 -2.5208 -2.5187 -2.1395 -2.1372 -1.9909 -1.9854 -1.1589 -1.1567 -0.9883 -0.9849 -0.8405 -0.8361 -0.7954 -0.7911 -0.0651 -0.0628 0.3729 0.3754 0.4835 0.4860 0.6265 0.6291 0.8760 0.8806 0.9944 0.9989 1.1759 1.1771 1.4505 1.4552 1.6921 1.6939 1.9080 1.9146 2.0324 2.0355 2.1076 2.1124 8.8132 8.8135 10.3469 10.3512 10.6637 10.6688 10.8643 10.8709 11.0983 11.1039 11.3050 11.3089 11.5050 11.5154 11.6385 11.6414 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0844 0.6000 ( 7061 PWs) bands (ev): -24.4793 -24.4793 -24.4773 -24.4773 -17.8375 -17.8375 -17.7759 -17.7759 -15.8373 -15.8367 -15.8304 -15.8291 -15.3460 -15.3440 -15.2725 -15.2697 -15.0314 -15.0308 -15.0080 -15.0058 -8.2154 -8.2133 -8.2022 -8.1918 -7.9864 -7.9784 -7.9528 -7.9504 -7.9166 -7.9120 -7.9022 -7.8981 -5.5492 -5.5478 -5.4392 -5.4390 -4.2860 -4.2858 -4.2106 -4.2076 -2.9236 -2.9221 -2.7895 -2.7863 -2.1256 -2.1219 -2.1022 -2.1020 -1.0149 -1.0135 -1.0119 -1.0110 -0.8734 -0.8727 -0.8371 -0.8349 0.1213 0.1230 0.1675 0.1680 0.5117 0.5141 0.5802 0.5829 0.9167 0.9178 0.9348 0.9364 1.2851 1.2855 1.3162 1.3199 1.8506 1.8522 1.8564 1.8586 2.0355 2.0397 2.0501 2.0518 9.8195 9.8211 9.8219 9.8220 10.5909 10.5917 10.9096 10.9101 11.0185 11.0207 11.3100 11.3154 11.4643 11.4670 11.5089 11.5118 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3015 0.2400 ( 7072 PWs) bands (ev): -24.4853 -24.4853 -24.4712 -24.4712 -17.9992 -17.9992 -17.5794 -17.5794 -15.8251 -15.8248 -15.7850 -15.7825 -15.6190 -15.6176 -15.2450 -15.2415 -14.9531 -14.9529 -14.9216 -14.9197 -8.2338 -8.2328 -8.1819 -8.1779 -7.9936 -7.9893 -7.9595 -7.9537 -7.9153 -7.9120 -7.8917 -7.8896 -5.9046 -5.9035 -5.1401 -5.1391 -4.3255 -4.3253 -3.9999 -3.9963 -3.4326 -3.4312 -2.3557 -2.3542 -2.0922 -2.0889 -2.0333 -2.0304 -1.2026 -1.2009 -0.9966 -0.9957 -0.8285 -0.8263 -0.7898 -0.7870 -0.0145 -0.0124 0.2213 0.2228 0.5337 0.5357 0.6791 0.6831 0.8825 0.8835 0.9466 0.9499 1.2290 1.2313 1.4959 1.5021 1.6453 1.6463 1.7993 1.8074 2.0815 2.0848 2.0926 2.0942 8.8086 8.8090 10.2855 10.2880 10.4257 10.4283 10.6745 10.6746 11.1854 11.1897 11.3219 11.3286 11.3906 11.3922 11.6416 11.6435 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3015 0.4800 ( 7056 PWs) bands (ev): -24.4809 -24.4809 -24.4755 -24.4755 -17.8885 -17.8885 -17.7309 -17.7309 -15.8394 -15.8372 -15.8207 -15.8179 -15.3926 -15.3919 -15.1994 -15.1971 -15.0636 -15.0621 -14.9956 -14.9923 -8.2320 -8.2263 -8.1990 -8.1971 -8.0006 -7.9983 -7.9508 -7.9461 -7.9365 -7.9241 -7.9025 -7.9024 -5.6317 -5.6302 -5.3150 -5.3142 -4.3711 -4.3672 -4.1720 -4.1668 -2.9716 -2.9709 -2.6230 -2.6218 -2.1511 -2.1463 -2.1321 -2.1275 -1.0478 -1.0463 -0.9314 -0.9297 -0.8988 -0.8940 -0.8806 -0.8780 0.1778 0.1809 0.3028 0.3044 0.4552 0.4574 0.4612 0.4629 0.9106 0.9117 0.9470 0.9474 1.2516 1.2525 1.3654 1.3700 1.8063 1.8068 1.8772 1.8837 2.0210 2.0265 2.0363 2.0405 9.5941 9.5943 10.2536 10.2557 10.4899 10.4941 10.5544 10.5580 11.0939 11.0952 11.1949 11.1978 11.4987 11.5024 11.5914 11.5973 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3015 0.0000 ( 7074 PWs) bands (ev): -24.4870 -24.4870 -24.4696 -24.4696 -18.0383 -18.0383 -17.5132 -17.5132 -15.7679 -15.7679 -15.7642 -15.7642 -15.7624 -15.7624 -15.2849 -15.2849 -14.8975 -14.8975 -14.8931 -14.8931 -8.2333 -8.2333 -8.1694 -8.1694 -7.9825 -7.9825 -7.9661 -7.9661 -7.8942 -7.8942 -7.8920 -7.8920 -6.0152 -6.0152 -5.1356 -5.1356 -3.9440 -3.9440 -3.9390 -3.9390 -3.9213 -3.9213 -2.1475 -2.1475 -2.0587 -2.0587 -2.0532 -2.0532 -1.2756 -1.2756 -1.0610 -1.0610 -0.7770 -0.7770 -0.7662 -0.7662 -0.0880 -0.0880 0.2109 0.2109 0.5576 0.5576 0.8319 0.8319 0.8711 0.8711 0.8838 0.8838 1.2643 1.2643 1.5548 1.5548 1.5623 1.5623 1.7591 1.7591 2.0980 2.0980 2.1075 2.1075 8.4889 8.4889 10.3742 10.3742 10.3807 10.3807 10.4729 10.4729 11.2103 11.2103 11.4346 11.4346 11.6110 11.6110 11.6178 11.6178 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5186 0.3600 ( 7065 PWs) bands (ev): -24.4822 -24.4822 -24.4741 -24.4741 -17.9267 -17.9266 -17.6800 -17.6800 -15.8349 -15.8334 -15.7971 -15.7942 -15.5108 -15.5083 -15.2220 -15.2182 -15.0371 -15.0338 -14.9238 -14.9216 -8.2304 -8.2265 -8.1966 -8.1901 -7.9974 -7.9901 -7.9512 -7.9436 -7.9296 -7.9241 -7.8968 -7.8931 -5.7404 -5.7390 -5.2847 -5.2840 -4.3628 -4.3601 -4.0352 -4.0309 -3.1390 -3.1369 -2.5710 -2.5678 -2.1189 -2.1176 -2.0701 -2.0680 -1.0679 -1.0658 -0.9730 -0.9703 -0.9213 -0.9157 -0.8285 -0.8249 0.0539 0.0564 0.2114 0.2154 0.4448 0.4473 0.6472 0.6504 0.9062 0.9125 0.9368 0.9424 1.2577 1.2593 1.4428 1.4484 1.7237 1.7284 1.8071 1.8122 2.0447 2.0498 2.0853 2.0895 9.5969 9.5979 9.9515 9.9527 10.3482 10.3508 10.7838 10.7862 10.8694 10.8715 11.2845 11.2892 11.4876 11.4904 11.6167 11.6212 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5186 0.6000 ( 7056 PWs) bands (ev): -24.4809 -24.4809 -24.4755 -24.4755 -17.8885 -17.8885 -17.7309 -17.7309 -15.8394 -15.8372 -15.8208 -15.8179 -15.3926 -15.3919 -15.1994 -15.1971 -15.0635 -15.0621 -14.9956 -14.9923 -8.2320 -8.2263 -8.1990 -8.1971 -8.0006 -7.9983 -7.9508 -7.9461 -7.9365 -7.9241 -7.9025 -7.9024 -5.6317 -5.6302 -5.3150 -5.3142 -4.3711 -4.3672 -4.1720 -4.1668 -2.9716 -2.9709 -2.6230 -2.6218 -2.1511 -2.1463 -2.1321 -2.1275 -1.0478 -1.0463 -0.9314 -0.9297 -0.8988 -0.8940 -0.8806 -0.8780 0.1778 0.1809 0.3028 0.3044 0.4552 0.4574 0.4612 0.4629 0.9106 0.9117 0.9470 0.9474 1.2516 1.2525 1.3654 1.3700 1.8063 1.8068 1.8772 1.8837 2.0210 2.0265 2.0363 2.0405 9.5941 9.5943 10.2536 10.2557 10.4899 10.4941 10.5544 10.5580 11.0939 11.0952 11.1949 11.1978 11.4987 11.5024 11.5914 11.5973 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5186-0.1200 ( 7074 PWs) bands (ev): -24.4838 -24.4838 -24.4725 -24.4725 -17.9664 -17.9664 -17.6189 -17.6189 -15.8082 -15.8058 -15.7723 -15.7722 -15.6353 -15.6338 -15.3122 -15.3094 -14.9303 -14.9281 -14.8855 -14.8853 -8.2280 -8.2250 -8.1874 -8.1814 -7.9851 -7.9806 -7.9576 -7.9522 -7.9086 -7.9055 -7.8925 -7.8883 -5.8641 -5.8633 -5.3233 -5.3226 -4.1366 -4.1332 -3.9237 -3.9235 -3.4508 -3.4493 -2.4554 -2.4521 -2.0636 -2.0612 -2.0362 -2.0337 -1.1535 -1.1517 -0.9759 -0.9727 -0.8912 -0.8893 -0.8288 -0.8265 -0.0122 -0.0118 0.0451 0.0478 0.5350 0.5363 0.7444 0.7471 0.9055 0.9146 0.9220 0.9297 1.3188 1.3219 1.5515 1.5593 1.6075 1.6088 1.7203 1.7280 2.0705 2.0748 2.0947 2.0984 9.3089 9.3098 10.0251 10.0284 10.2133 10.2165 10.7322 10.7331 10.8584 10.8605 11.1975 11.2018 11.5877 11.5901 11.7695 11.7720 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3498-0.1200 ( 7056 PWs) bands (ev): -24.4842 -24.4842 -24.4725 -24.4725 -17.9637 -17.9637 -17.6224 -17.6224 -15.8505 -15.8486 -15.7937 -15.7906 -15.5464 -15.5440 -15.1565 -15.1526 -15.0787 -15.0766 -14.9281 -14.9259 -8.2276 -8.2219 -8.1815 -8.1780 -7.9881 -7.9839 -7.9511 -7.9395 -7.9272 -7.9195 -7.8842 -7.8820 -5.8365 -5.8359 -5.1057 -5.1051 -4.4800 -4.4758 -4.0369 -4.0323 -3.2774 -3.2753 -2.5208 -2.5188 -2.1395 -2.1372 -1.9909 -1.9854 -1.1589 -1.1567 -0.9883 -0.9849 -0.8405 -0.8361 -0.7953 -0.7910 -0.0651 -0.0628 0.3729 0.3754 0.4835 0.4860 0.6265 0.6291 0.8760 0.8806 0.9944 0.9989 1.1759 1.1771 1.4505 1.4552 1.6921 1.6939 1.9080 1.9146 2.0324 2.0355 2.1076 2.1123 8.8132 8.8135 10.3469 10.3512 10.6637 10.6688 10.8643 10.8709 11.0983 11.1039 11.3050 11.3089 11.5050 11.5154 11.6385 11.6414 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3498 0.3600 ( 7072 PWs) bands (ev): -24.4824 -24.4824 -24.4741 -24.4741 -17.9199 -17.9199 -17.6731 -17.6731 -15.8406 -15.8380 -15.7697 -15.7695 -15.5740 -15.5714 -15.2517 -15.2479 -15.0298 -15.0259 -14.8819 -14.8818 -8.2198 -8.2159 -8.1886 -8.1834 -7.9800 -7.9771 -7.9412 -7.9389 -7.9209 -7.9172 -7.8846 -7.8793 -5.7894 -5.7891 -5.3118 -5.3104 -4.3298 -4.3245 -3.9307 -3.9305 -3.2272 -3.2238 -2.6488 -2.6451 -2.1469 -2.1455 -1.9639 -1.9585 -1.1009 -1.1001 -0.9936 -0.9906 -0.9058 -0.9004 -0.8249 -0.8199 -0.0914 -0.0908 0.1467 0.1502 0.5479 0.5483 0.6987 0.7000 0.9041 0.9148 0.9790 0.9889 1.2510 1.2544 1.5095 1.5127 1.6238 1.6281 1.8434 1.8483 2.0337 2.0400 2.1265 2.1311 9.2807 9.2818 10.1764 10.1817 10.3327 10.3370 10.7897 10.7912 11.0046 11.0079 11.1928 11.1947 11.4355 11.4358 11.7093 11.7109 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3498-0.6000 ( 7072 PWs) bands (ev): -24.4808 -24.4808 -24.4756 -24.4756 -17.8799 -17.8798 -17.7174 -17.7173 -15.8125 -15.8114 -15.8024 -15.8005 -15.5172 -15.5143 -15.3679 -15.3646 -14.9272 -14.9264 -14.9166 -14.9151 -8.2135 -8.2115 -8.1923 -8.1870 -7.9737 -7.9701 -7.9442 -7.9442 -7.9035 -7.9026 -7.8924 -7.8883 -5.7186 -5.7175 -5.4766 -5.4761 -4.1094 -4.1072 -4.0127 -4.0093 -3.1675 -3.1641 -2.7287 -2.7237 -2.0741 -2.0704 -2.0488 -2.0464 -1.0471 -1.0425 -1.0135 -1.0101 -0.9209 -0.9190 -0.8637 -0.8604 -0.0613 -0.0595 0.0096 0.0109 0.5889 0.5897 0.7125 0.7133 0.9340 0.9343 0.9518 0.9532 1.3483 1.3514 1.4438 1.4494 1.7177 1.7192 1.7334 1.7378 2.0769 2.0797 2.0896 2.0904 9.8576 9.8579 9.9086 9.9089 10.1440 10.1443 10.7252 10.7266 10.9731 10.9780 11.1503 11.1507 11.1600 11.1624 11.8287 11.8288 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1327 0.0000 ( 7050 PWs) bands (ev): -24.4875 -24.4875 -24.4696 -24.4696 -18.0325 -18.0325 -17.5113 -17.5113 -15.8593 -15.8578 -15.7787 -15.7758 -15.6486 -15.6485 -15.2110 -15.2077 -14.9709 -14.9708 -14.9276 -14.9256 -8.2309 -8.2234 -8.1602 -8.1575 -7.9862 -7.9848 -7.9519 -7.9419 -7.9145 -7.9131 -7.8654 -7.8643 -6.0125 -6.0124 -4.7652 -4.7648 -4.6399 -4.6360 -4.0136 -4.0098 -3.5765 -3.5763 -2.3362 -2.3361 -2.0919 -2.0892 -1.9242 -1.9182 -1.2511 -1.2481 -1.1006 -1.0971 -0.7758 -0.7743 -0.7359 -0.7325 -0.2036 -0.2016 0.5165 0.5178 0.5871 0.5899 0.6462 0.6468 0.8493 0.8506 1.0443 1.0496 1.0921 1.0975 1.5032 1.5077 1.6317 1.6319 1.8963 1.9056 2.0969 2.0977 2.1177 2.1221 8.1237 8.1239 10.4026 10.4059 10.7446 10.7471 10.8794 10.8814 11.3880 11.3970 11.5406 11.5417 11.6986 11.7024 11.7506 11.7532 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1327 0.2400 ( 7057 PWs) bands (ev): -24.4857 -24.4857 -24.4712 -24.4712 -17.9917 -17.9916 -17.5733 -17.5733 -15.8577 -15.8556 -15.7600 -15.7597 -15.6348 -15.6311 -15.1497 -15.1453 -15.0870 -15.0841 -14.8896 -14.8895 -8.2265 -8.2192 -8.1700 -8.1672 -7.9830 -7.9812 -7.9404 -7.9402 -7.9222 -7.9167 -7.8704 -7.8663 -5.9305 -5.9304 -4.9927 -4.9912 -4.5404 -4.5352 -3.9527 -3.9527 -3.4427 -3.4390 -2.4563 -2.4539 -2.1810 -2.1810 -1.8840 -1.8771 -1.2021 -1.1999 -1.0489 -1.0447 -0.7990 -0.7955 -0.7841 -0.7812 -0.1727 -0.1710 0.3894 0.3931 0.5493 0.5496 0.6644 0.6649 0.8817 0.8888 1.0450 1.0524 1.1223 1.1235 1.5108 1.5182 1.6115 1.6152 1.9486 1.9576 2.0041 2.0067 2.1503 2.1535 8.4733 8.4735 10.2845 10.2889 10.8039 10.8057 11.0204 11.0235 11.1509 11.1579 11.3592 11.3661 11.4724 11.4742 11.8875 11.8877 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1327 0.4800 ( 7076 PWs) bands (ev): -24.4811 -24.4811 -24.4756 -24.4756 -17.8777 -17.8777 -17.7197 -17.7197 -15.8432 -15.8402 -15.8033 -15.8001 -15.4820 -15.4783 -15.2750 -15.2715 -15.0262 -15.0223 -14.9229 -14.9207 -8.2127 -8.2066 -8.1908 -8.1857 -7.9704 -7.9696 -7.9466 -7.9434 -7.9117 -7.9095 -7.8868 -7.8824 -5.7057 -5.7051 -5.3748 -5.3735 -4.2951 -4.2886 -4.0467 -4.0415 -3.1005 -3.0962 -2.7547 -2.7509 -2.1405 -2.1382 -2.0050 -1.9998 -1.0855 -1.0835 -1.0073 -1.0033 -0.8591 -0.8570 -0.8352 -0.8329 -0.0661 -0.0638 0.1257 0.1291 0.6088 0.6104 0.6554 0.6565 0.9097 0.9147 0.9731 0.9790 1.2486 1.2523 1.4088 1.4128 1.7218 1.7252 1.8773 1.8811 2.0325 2.0401 2.1109 2.1159 9.3310 9.3315 10.1340 10.1375 10.6264 10.6271 10.8428 10.8460 10.9742 10.9783 11.1978 11.2007 11.4615 11.4643 11.6614 11.6640 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1688 0.2400 ( 7044 PWs) bands (ev): -24.4843 -24.4843 -24.4721 -24.4721 -17.9762 -17.9762 -17.6132 -17.6132 -15.8369 -15.8368 -15.7638 -15.7635 -15.6115 -15.6104 -15.1853 -15.1813 -15.0537 -15.0507 -14.8868 -14.8867 -8.2333 -8.2283 -8.1891 -8.1838 -7.9949 -7.9895 -7.9548 -7.9457 -7.9306 -7.9219 -7.8873 -7.8871 -5.8545 -5.8541 -5.1530 -5.1526 -4.4366 -4.4365 -3.9373 -3.9372 -3.3269 -3.3258 -2.4752 -2.4733 -2.1049 -2.1017 -2.0025 -1.9983 -1.1536 -1.1522 -0.9731 -0.9704 -0.8915 -0.8883 -0.7859 -0.7844 -0.0140 -0.0134 0.2761 0.2790 0.4265 0.4309 0.6854 0.6869 0.8904 0.8983 0.9493 0.9573 1.2272 1.2278 1.5260 1.5316 1.6315 1.6347 1.8066 1.8109 2.0550 2.0571 2.1133 2.1157 9.0670 9.0677 10.0882 10.0910 10.5232 10.5250 10.7065 10.7143 10.9394 10.9439 11.2870 11.2932 11.3839 11.3885 11.7630 11.7683 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1688 0.4800 ( 7065 PWs) bands (ev): -24.4822 -24.4822 -24.4741 -24.4741 -17.9267 -17.9266 -17.6800 -17.6800 -15.8349 -15.8334 -15.7971 -15.7942 -15.5108 -15.5083 -15.2220 -15.2182 -15.0371 -15.0338 -14.9238 -14.9216 -8.2304 -8.2265 -8.1966 -8.1901 -7.9974 -7.9901 -7.9512 -7.9436 -7.9296 -7.9241 -7.8968 -7.8931 -5.7404 -5.7390 -5.2847 -5.2840 -4.3628 -4.3602 -4.0352 -4.0309 -3.1390 -3.1369 -2.5710 -2.5678 -2.1189 -2.1176 -2.0701 -2.0680 -1.0679 -1.0658 -0.9730 -0.9703 -0.9213 -0.9157 -0.8285 -0.8249 0.0539 0.0564 0.2114 0.2154 0.4448 0.4473 0.6472 0.6504 0.9062 0.9125 0.9368 0.9424 1.2577 1.2593 1.4428 1.4484 1.7237 1.7284 1.8071 1.8122 2.0447 2.0498 2.0853 2.0895 9.5969 9.5979 9.9515 9.9527 10.3482 10.3508 10.7838 10.7862 10.8694 10.8715 11.2845 11.2892 11.4876 11.4904 11.6167 11.6212 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1688 0.0000 ( 7072 PWs) bands (ev): -24.4853 -24.4853 -24.4712 -24.4712 -17.9992 -17.9992 -17.5794 -17.5794 -15.8251 -15.8248 -15.7850 -15.7825 -15.6190 -15.6176 -15.2450 -15.2415 -14.9531 -14.9529 -14.9216 -14.9197 -8.2338 -8.2328 -8.1819 -8.1779 -7.9936 -7.9893 -7.9595 -7.9537 -7.9153 -7.9120 -7.8917 -7.8896 -5.9046 -5.9035 -5.1401 -5.1391 -4.3256 -4.3253 -3.9999 -3.9963 -3.4326 -3.4312 -2.3557 -2.3542 -2.0921 -2.0889 -2.0333 -2.0304 -1.2026 -1.2009 -0.9966 -0.9957 -0.8286 -0.8263 -0.7898 -0.7870 -0.0145 -0.0124 0.2213 0.2228 0.5337 0.5357 0.6791 0.6831 0.8825 0.8835 0.9466 0.9499 1.2290 1.2313 1.4959 1.5020 1.6453 1.6464 1.7993 1.8074 2.0814 2.0848 2.0926 2.0942 8.8086 8.8090 10.2855 10.2880 10.4257 10.4283 10.6745 10.6746 11.1854 11.1897 11.3219 11.3286 11.3906 11.3923 11.6416 11.6435 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3859 0.3600 ( 7065 PWs) bands (ev): -24.4822 -24.4822 -24.4741 -24.4741 -17.9267 -17.9266 -17.6800 -17.6800 -15.8349 -15.8334 -15.7971 -15.7942 -15.5108 -15.5083 -15.2220 -15.2182 -15.0371 -15.0338 -14.9238 -14.9216 -8.2304 -8.2265 -8.1966 -8.1901 -7.9974 -7.9901 -7.9512 -7.9436 -7.9296 -7.9241 -7.8968 -7.8931 -5.7404 -5.7390 -5.2847 -5.2840 -4.3628 -4.3602 -4.0352 -4.0309 -3.1390 -3.1369 -2.5710 -2.5678 -2.1189 -2.1176 -2.0701 -2.0680 -1.0679 -1.0658 -0.9730 -0.9703 -0.9213 -0.9157 -0.8285 -0.8249 0.0539 0.0564 0.2114 0.2154 0.4448 0.4473 0.6472 0.6504 0.9062 0.9125 0.9368 0.9424 1.2577 1.2593 1.4428 1.4484 1.7237 1.7284 1.8071 1.8122 2.0447 2.0498 2.0853 2.0895 9.5969 9.5979 9.9515 9.9527 10.3482 10.3508 10.7838 10.7862 10.8694 10.8715 11.2845 11.2892 11.4876 11.4904 11.6167 11.6212 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3859 0.6000 ( 7056 PWs) bands (ev): -24.4809 -24.4809 -24.4755 -24.4755 -17.8885 -17.8885 -17.7309 -17.7309 -15.8394 -15.8372 -15.8208 -15.8179 -15.3926 -15.3919 -15.1994 -15.1971 -15.0636 -15.0621 -14.9956 -14.9923 -8.2320 -8.2263 -8.1990 -8.1971 -8.0006 -7.9983 -7.9508 -7.9461 -7.9365 -7.9241 -7.9025 -7.9024 -5.6317 -5.6302 -5.3150 -5.3142 -4.3711 -4.3672 -4.1720 -4.1668 -2.9716 -2.9709 -2.6230 -2.6218 -2.1511 -2.1463 -2.1321 -2.1275 -1.0478 -1.0463 -0.9314 -0.9297 -0.8988 -0.8940 -0.8806 -0.8780 0.1778 0.1809 0.3028 0.3044 0.4552 0.4574 0.4612 0.4629 0.9106 0.9117 0.9470 0.9474 1.2516 1.2525 1.3654 1.3700 1.8063 1.8068 1.8772 1.8837 2.0210 2.0265 2.0363 2.0405 9.5941 9.5943 10.2536 10.2557 10.4899 10.4941 10.5544 10.5580 11.0939 11.0952 11.1949 11.1978 11.4987 11.5024 11.5914 11.5973 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3859-0.1200 ( 7074 PWs) bands (ev): -24.4838 -24.4838 -24.4725 -24.4725 -17.9664 -17.9664 -17.6189 -17.6189 -15.8082 -15.8058 -15.7723 -15.7722 -15.6353 -15.6338 -15.3122 -15.3094 -14.9303 -14.9281 -14.8855 -14.8853 -8.2280 -8.2250 -8.1874 -8.1814 -7.9851 -7.9806 -7.9576 -7.9522 -7.9086 -7.9055 -7.8925 -7.8883 -5.8641 -5.8633 -5.3233 -5.3226 -4.1366 -4.1332 -3.9237 -3.9235 -3.4508 -3.4493 -2.4554 -2.4521 -2.0636 -2.0612 -2.0362 -2.0337 -1.1535 -1.1517 -0.9759 -0.9727 -0.8912 -0.8893 -0.8288 -0.8265 -0.0122 -0.0118 0.0451 0.0478 0.5350 0.5363 0.7445 0.7471 0.9055 0.9146 0.9220 0.9297 1.3188 1.3219 1.5515 1.5593 1.6075 1.6088 1.7203 1.7280 2.0705 2.0748 2.0947 2.0984 9.3089 9.3098 10.0251 10.0284 10.2133 10.2165 10.7322 10.7331 10.8584 10.8605 11.1975 11.2018 11.5877 11.5901 11.7696 11.7719 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6030 0.4800 ( 7061 PWs) bands (ev): -24.4793 -24.4793 -24.4773 -24.4773 -17.8375 -17.8375 -17.7759 -17.7759 -15.8373 -15.8367 -15.8304 -15.8291 -15.3460 -15.3440 -15.2725 -15.2697 -15.0314 -15.0308 -15.0080 -15.0058 -8.2154 -8.2133 -8.2022 -8.1918 -7.9864 -7.9784 -7.9528 -7.9504 -7.9166 -7.9120 -7.9022 -7.8981 -5.5492 -5.5478 -5.4392 -5.4390 -4.2860 -4.2858 -4.2106 -4.2076 -2.9236 -2.9221 -2.7895 -2.7863 -2.1256 -2.1219 -2.1021 -2.1020 -1.0149 -1.0135 -1.0119 -1.0110 -0.8734 -0.8727 -0.8371 -0.8350 0.1213 0.1230 0.1675 0.1680 0.5117 0.5140 0.5801 0.5829 0.9167 0.9178 0.9348 0.9364 1.2851 1.2855 1.3162 1.3199 1.8507 1.8522 1.8564 1.8586 2.0354 2.0397 2.0500 2.0518 9.8195 9.8211 9.8219 9.8220 10.5909 10.5917 10.9096 10.9101 11.0185 11.0207 11.3100 11.3154 11.4643 11.4670 11.5089 11.5118 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6030 0.9600 ( 7072 PWs) bands (ev): -24.4808 -24.4808 -24.4756 -24.4756 -17.8799 -17.8798 -17.7174 -17.7173 -15.8125 -15.8114 -15.8024 -15.8005 -15.5172 -15.5143 -15.3679 -15.3646 -14.9273 -14.9264 -14.9166 -14.9151 -8.2135 -8.2115 -8.1923 -8.1870 -7.9737 -7.9701 -7.9442 -7.9442 -7.9035 -7.9026 -7.8924 -7.8883 -5.7186 -5.7175 -5.4766 -5.4761 -4.1094 -4.1072 -4.0127 -4.0093 -3.1675 -3.1641 -2.7287 -2.7237 -2.0741 -2.0704 -2.0488 -2.0464 -1.0471 -1.0425 -1.0135 -1.0101 -0.9209 -0.9190 -0.8637 -0.8604 -0.0613 -0.0595 0.0096 0.0109 0.5889 0.5897 0.7125 0.7133 0.9340 0.9343 0.9518 0.9532 1.3483 1.3513 1.4438 1.4494 1.7177 1.7192 1.7334 1.7378 2.0769 2.0797 2.0896 2.0904 9.8576 9.8579 9.9086 9.9089 10.1440 10.1443 10.7252 10.7266 10.9731 10.9780 11.1503 11.1507 11.1600 11.1624 11.8287 11.8288 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6030 0.0000 ( 7106 PWs) bands (ev): -24.4813 -24.4813 -24.4750 -24.4750 -17.8944 -17.8944 -17.6925 -17.6925 -15.7844 -15.7844 -15.7831 -15.7831 -15.6034 -15.6034 -15.4186 -15.4186 -14.8806 -14.8806 -14.8790 -14.8790 -8.2100 -8.2100 -8.1858 -8.1858 -7.9628 -7.9628 -7.9467 -7.9467 -7.8885 -7.8885 -7.8875 -7.8875 -5.7952 -5.7952 -5.5206 -5.5206 -3.9095 -3.9095 -3.9076 -3.9076 -3.3716 -3.3716 -2.7107 -2.7107 -2.0268 -2.0268 -2.0256 -2.0256 -1.0720 -1.0720 -0.9605 -0.9605 -0.9385 -0.9385 -0.9359 -0.9359 -0.1328 -0.1328 -0.0622 -0.0622 0.6122 0.6122 0.7331 0.7331 0.9558 0.9558 0.9599 0.9599 1.4603 1.4603 1.5959 1.5959 1.6033 1.6033 1.6104 1.6104 2.0839 2.0839 2.0892 2.0892 9.8567 9.8567 9.9565 9.9565 9.9581 9.9581 10.6764 10.6764 10.9008 10.9008 11.0423 11.0423 11.1781 11.1781 11.9983 11.9984 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2653 0.0000 ( 7060 PWs) bands (ev): -24.4818 -24.4818 -24.4750 -24.4750 -17.8976 -17.8976 -17.7032 -17.7032 -15.8536 -15.8508 -15.8242 -15.8207 -15.4094 -15.4094 -15.1558 -15.1552 -15.1045 -15.1007 -14.9980 -14.9944 -8.2175 -8.2086 -8.1909 -8.1846 -7.9776 -7.9724 -7.9580 -7.9483 -7.9153 -7.9153 -7.8894 -7.8881 -5.6849 -5.6845 -5.2560 -5.2555 -4.4098 -4.4034 -4.1617 -4.1553 -3.0887 -3.0886 -2.6944 -2.6943 -2.1163 -2.1112 -2.0633 -2.0566 -1.0982 -1.0955 -0.9797 -0.9769 -0.8359 -0.8318 -0.8134 -0.8088 0.0100 0.0131 0.3095 0.3141 0.5349 0.5399 0.5654 0.5696 0.8809 0.8830 0.9649 0.9668 1.1993 1.2001 1.3664 1.3693 1.7960 1.7967 1.9744 1.9768 1.9939 2.0030 2.0656 2.0736 9.1443 9.1448 10.1990 10.2018 10.9293 10.9359 10.9862 10.9915 11.2143 11.2147 11.3175 11.3209 11.4863 11.4889 11.5939 11.5968 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2653 0.2400 ( 7076 PWs) bands (ev): -24.4811 -24.4811 -24.4756 -24.4756 -17.8777 -17.8777 -17.7197 -17.7197 -15.8432 -15.8402 -15.8033 -15.8001 -15.4820 -15.4783 -15.2750 -15.2715 -15.0262 -15.0223 -14.9229 -14.9207 -8.2127 -8.2066 -8.1908 -8.1857 -7.9704 -7.9696 -7.9466 -7.9434 -7.9117 -7.9095 -7.8868 -7.8824 -5.7057 -5.7051 -5.3748 -5.3735 -4.2951 -4.2886 -4.0467 -4.0415 -3.1005 -3.0962 -2.7547 -2.7509 -2.1405 -2.1382 -2.0050 -1.9998 -1.0855 -1.0835 -1.0073 -1.0033 -0.8591 -0.8570 -0.8353 -0.8329 -0.0661 -0.0638 0.1257 0.1291 0.6088 0.6104 0.6554 0.6565 0.9097 0.9147 0.9731 0.9790 1.2486 1.2523 1.4087 1.4128 1.7218 1.7252 1.8773 1.8811 2.0324 2.0401 2.1109 2.1159 9.3310 9.3315 10.1340 10.1375 10.6264 10.6271 10.8428 10.8460 10.9742 10.9783 11.1978 11.2007 11.4615 11.4643 11.6614 11.6640 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2653 0.4800 ( 7096 PWs) bands (ev): -24.4793 -24.4793 -24.4772 -24.4772 -17.8263 -17.8262 -17.7655 -17.7654 -15.8135 -15.8104 -15.7821 -15.7821 -15.5269 -15.5252 -15.4355 -15.4321 -14.9199 -14.9177 -14.8776 -14.8775 -8.2015 -8.1996 -8.1931 -8.1894 -7.9576 -7.9567 -7.9437 -7.9424 -7.8941 -7.8940 -7.8829 -7.8789 -5.6987 -5.6984 -5.5791 -5.5782 -4.0486 -4.0433 -3.9129 -3.9127 -3.0892 -3.0856 -2.9313 -2.9276 -2.0787 -2.0769 -1.9978 -1.9942 -1.0574 -1.0521 -0.9903 -0.9899 -0.9487 -0.9472 -0.8954 -0.8919 -0.1289 -0.1286 -0.0673 -0.0651 0.6684 0.6698 0.6818 0.6818 0.9533 0.9581 0.9794 0.9851 1.3929 1.3989 1.5197 1.5212 1.6141 1.6160 1.7365 1.7426 2.0736 2.0776 2.1083 2.1112 9.7205 9.7206 9.9978 10.0001 10.3972 10.3976 10.5277 10.5280 10.8816 10.8828 11.0245 11.0283 11.3851 11.3853 11.4660 11.4666 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0482 0.1200 ( 7056 PWs) bands (ev): -24.4842 -24.4842 -24.4725 -24.4725 -17.9637 -17.9637 -17.6224 -17.6224 -15.8505 -15.8486 -15.7937 -15.7906 -15.5464 -15.5440 -15.1565 -15.1526 -15.0787 -15.0766 -14.9281 -14.9259 -8.2276 -8.2219 -8.1815 -8.1780 -7.9881 -7.9839 -7.9511 -7.9395 -7.9272 -7.9195 -7.8842 -7.8820 -5.8365 -5.8359 -5.1057 -5.1051 -4.4801 -4.4758 -4.0369 -4.0323 -3.2774 -3.2753 -2.5208 -2.5188 -2.1395 -2.1372 -1.9909 -1.9854 -1.1589 -1.1567 -0.9883 -0.9849 -0.8405 -0.8361 -0.7953 -0.7910 -0.0651 -0.0628 0.3729 0.3754 0.4835 0.4860 0.6265 0.6291 0.8760 0.8806 0.9944 0.9989 1.1759 1.1771 1.4505 1.4552 1.6921 1.6939 1.9080 1.9146 2.0324 2.0355 2.1076 2.1123 8.8132 8.8135 10.3469 10.3512 10.6637 10.6688 10.8643 10.8709 11.0983 11.1039 11.3050 11.3089 11.5050 11.5154 11.6385 11.6414 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0482 0.3600 ( 7072 PWs) bands (ev): -24.4824 -24.4824 -24.4741 -24.4741 -17.9199 -17.9199 -17.6731 -17.6731 -15.8406 -15.8380 -15.7697 -15.7695 -15.5740 -15.5714 -15.2517 -15.2479 -15.0298 -15.0259 -14.8819 -14.8818 -8.2198 -8.2159 -8.1886 -8.1834 -7.9800 -7.9771 -7.9412 -7.9389 -7.9209 -7.9172 -7.8846 -7.8793 -5.7894 -5.7891 -5.3118 -5.3104 -4.3298 -4.3245 -3.9307 -3.9305 -3.2272 -3.2238 -2.6488 -2.6451 -2.1469 -2.1455 -1.9639 -1.9585 -1.1009 -1.1001 -0.9936 -0.9906 -0.9058 -0.9004 -0.8249 -0.8199 -0.0914 -0.0908 0.1467 0.1502 0.5479 0.5483 0.6987 0.7000 0.9040 0.9148 0.9790 0.9889 1.2510 1.2544 1.5095 1.5127 1.6238 1.6281 1.8434 1.8483 2.0337 2.0400 2.1265 2.1311 9.2807 9.2818 10.1764 10.1817 10.3327 10.3370 10.7897 10.7912 11.0046 11.0079 11.1928 11.1947 11.4355 11.4358 11.7093 11.7109 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0482 0.6000 ( 7072 PWs) bands (ev): -24.4808 -24.4808 -24.4756 -24.4756 -17.8799 -17.8798 -17.7174 -17.7173 -15.8125 -15.8114 -15.8024 -15.8005 -15.5172 -15.5143 -15.3679 -15.3646 -14.9272 -14.9264 -14.9166 -14.9151 -8.2135 -8.2115 -8.1923 -8.1870 -7.9737 -7.9701 -7.9442 -7.9442 -7.9035 -7.9026 -7.8924 -7.8883 -5.7186 -5.7175 -5.4766 -5.4761 -4.1094 -4.1072 -4.0127 -4.0093 -3.1675 -3.1641 -2.7287 -2.7237 -2.0741 -2.0704 -2.0488 -2.0464 -1.0471 -1.0425 -1.0135 -1.0101 -0.9209 -0.9190 -0.8637 -0.8604 -0.0613 -0.0595 0.0096 0.0109 0.5889 0.5897 0.7125 0.7133 0.9340 0.9343 0.9518 0.9532 1.3483 1.3514 1.4438 1.4494 1.7177 1.7192 1.7334 1.7378 2.0769 2.0797 2.0896 2.0904 9.8576 9.8579 9.9086 9.9089 10.1440 10.1443 10.7252 10.7266 10.9731 10.9780 11.1503 11.1507 11.1600 11.1624 11.8287 11.8288 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9020 ev ! total energy = -410.52060148 Ry Harris-Foulkes estimate = -410.52060149 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.63804481 Ry hartree contribution = 131.04977626 Ry xc contribution = -94.79408058 Ry ewald contribution = -260.13825236 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file KPxHO2x2.save init_run : 16.24s CPU 8.59s WALL ( 1 calls) electrons : 822.35s CPU 480.80s WALL ( 1 calls) Called by init_run: wfcinit : 14.71s CPU 7.60s WALL ( 1 calls) potinit : 0.19s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 682.85s CPU 407.10s WALL ( 24 calls) sum_band : 128.44s CPU 67.12s WALL ( 24 calls) v_of_rho : 0.51s CPU 0.26s WALL ( 25 calls) v_h : 0.02s CPU 0.01s WALL ( 25 calls) v_xc : 0.48s CPU 0.25s WALL ( 25 calls) newd : 9.85s CPU 5.93s WALL ( 25 calls) mix_rho : 0.68s CPU 0.35s WALL ( 24 calls) Called by c_bands: init_us_2 : 2.44s CPU 1.26s WALL ( 1911 calls) cegterg : 661.02s CPU 395.76s WALL ( 936 calls) Called by sum_band: sum_band:bec : 17.93s CPU 9.09s WALL ( 936 calls) addusdens : 4.73s CPU 3.11s WALL ( 24 calls) Called by *egterg: h_psi : 431.44s CPU 237.61s WALL ( 4004 calls) s_psi : 71.66s CPU 42.22s WALL ( 4004 calls) g_psi : 0.59s CPU 0.39s WALL ( 3029 calls) cdiaghg : 104.47s CPU 79.33s WALL ( 3965 calls) cegterg:over : 21.20s CPU 14.53s WALL ( 3029 calls) cegterg:upda : 18.36s CPU 12.01s WALL ( 3029 calls) cegterg:last : 4.28s CPU 3.69s WALL ( 939 calls) cdiaghg:chol : 6.02s CPU 4.68s WALL ( 3965 calls) cdiaghg:inve : 4.38s CPU 3.33s WALL ( 3965 calls) cdiaghg:para : 7.36s CPU 6.01s WALL ( 7930 calls) Called by h_psi: h_psi:vloc : 359.09s CPU 196.56s WALL ( 4004 calls) h_psi:vnl : 71.02s CPU 40.36s WALL ( 4004 calls) add_vuspsi : 39.63s CPU 22.25s WALL ( 4004 calls) General routines calbec : 44.75s CPU 24.93s WALL ( 4940 calls) fft : 1.43s CPU 0.79s WALL ( 759 calls) ffts : 0.19s CPU 0.11s WALL ( 196 calls) fftw : 419.24s CPU 226.93s WALL ( 1165872 calls) interpolate : 0.39s CPU 0.21s WALL ( 196 calls) Parallel routines fft_scatter : 176.64s CPU 98.30s WALL ( 1166827 calls) PWSCF : 14m 5.54s CPU 8m19.78s WALL This run was terminated on: 4: 8:24 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=