Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 76 21 2833 2772 411 Max 78 77 23 2837 2786 413 Sum 2773 2737 769 102051 100107 14845 bravais-lattice index = 14 lattice parameter (alat) = 11.1644 a.u. unit-cell volume = 1036.4214 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 80.0000 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)= 11.164381 celldm(2)= 1.000000 celldm(3)= 0.860876 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.501511 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.501511 0.865151 0.000000 ) a(3) = ( 0.000000 0.000000 0.860876 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.579681 -0.000000 ) b(2) = ( 0.000000 1.155868 -0.000000 ) b(3) = ( 0.000000 0.000000 1.161608 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cu 11.00 63.54600 Cu( 1.00) Cs 9.00 132.90550 Cs( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4304380 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4304380 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 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 0.2323215), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4646430), wk = 0.0160000 k( 4) = ( 0.0000000 0.2311735 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2311735 0.2323215), wk = 0.0320000 k( 6) = ( 0.0000000 0.2311735 0.4646430), wk = 0.0320000 k( 7) = ( 0.0000000 0.4623470 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4623470 0.2323215), wk = 0.0320000 k( 9) = ( 0.0000000 0.4623470 0.4646430), wk = 0.0320000 k( 10) = ( 0.2000000 0.1159362 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1159362 0.2323215), wk = 0.0320000 k( 12) = ( 0.2000000 0.1159362 0.4646430), wk = 0.0320000 k( 13) = ( 0.2000000 0.3471097 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3471097 0.2323215), wk = 0.0320000 k( 15) = ( 0.2000000 0.3471097 0.4646430), wk = 0.0320000 k( 16) = ( 0.2000000 0.5782832 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5782832 0.2323215), wk = 0.0320000 k( 18) = ( 0.2000000 0.5782832 0.4646430), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464109 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3464109 0.2323215), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464109 0.4646430), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1152374 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1152374 0.2323215), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1152374 0.4646430), wk = 0.0320000 k( 25) = ( 0.4000000 0.2318723 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2318723 0.2323215), wk = 0.0320000 k( 27) = ( 0.4000000 0.2318723 0.4646430), wk = 0.0320000 k( 28) = ( 0.4000000 0.4630458 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4630458 0.2323215), wk = 0.0320000 k( 30) = ( 0.4000000 0.4630458 0.4646430), wk = 0.0320000 k( 31) = ( 0.4000000 0.6942194 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6942194 0.2323215), wk = 0.0320000 k( 33) = ( 0.4000000 0.6942194 0.4646430), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2304747 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2304747 0.2323215), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2304747 0.4646430), wk = 0.0320000 k( 37) = ( 0.4000000 0.0006988 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0006988 0.2323215), wk = 0.0320000 k( 39) = ( 0.4000000 0.0006988 0.4646430), wk = 0.0320000 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 = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 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 = 0.0160000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 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 = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 102051 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 100107 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 716, 62) NL pseudopotentials 1.20 Mb ( 358, 220) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2835) G-vector shells 0.01 Mb ( 1401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.71 Mb ( 716, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.42 Mb ( 220, 2, 62) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.92316, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 101.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 19.3 secs total energy = -388.42858439 Ry Harris-Foulkes estimate = -389.72399756 Ry estimated scf accuracy < 1.59394863 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 5.3 total cpu time spent up to now is 34.9 secs total energy = -387.75852409 Ry Harris-Foulkes estimate = -390.49455227 Ry estimated scf accuracy < 7.90053100 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 48.5 secs total energy = -389.28786844 Ry Harris-Foulkes estimate = -389.33134801 Ry estimated scf accuracy < 0.15642495 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 2.1 total cpu time spent up to now is 58.7 secs total energy = -389.28842286 Ry Harris-Foulkes estimate = -389.30285841 Ry estimated scf accuracy < 0.05604290 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.4 total cpu time spent up to now is 70.2 secs total energy = -389.28971470 Ry Harris-Foulkes estimate = -389.29634358 Ry estimated scf accuracy < 0.01616123 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.11E-05, avg # of iterations = 4.8 total cpu time spent up to now is 83.4 secs total energy = -389.29354061 Ry Harris-Foulkes estimate = -389.29413256 Ry estimated scf accuracy < 0.00157768 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 6.2 total cpu time spent up to now is 96.2 secs total energy = -389.29376613 Ry Harris-Foulkes estimate = -389.29378932 Ry estimated scf accuracy < 0.00007140 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 4.4 total cpu time spent up to now is 113.4 secs total energy = -389.29386238 Ry Harris-Foulkes estimate = -389.29386738 Ry estimated scf accuracy < 0.00001981 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 1.3 total cpu time spent up to now is 122.8 secs total energy = -389.29386083 Ry Harris-Foulkes estimate = -389.29386322 Ry estimated scf accuracy < 0.00000781 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 134.8 secs total energy = -389.29386331 Ry Harris-Foulkes estimate = -389.29386343 Ry estimated scf accuracy < 0.00000043 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 3.3 total cpu time spent up to now is 147.3 secs total energy = -389.29386336 Ry Harris-Foulkes estimate = -389.29386339 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 2.7 total cpu time spent up to now is 158.6 secs total energy = -389.29386337 Ry Harris-Foulkes estimate = -389.29386337 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 4.0 total cpu time spent up to now is 172.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12499 PWs) bands (ev): -14.4844 -14.4844 -14.2408 -14.2408 -11.6495 -11.6495 -11.2288 -11.2288 -3.4389 -3.4389 -2.9362 -2.9362 -2.1512 -2.1512 -2.1074 -2.1074 -1.5241 -1.5241 -1.4058 -1.4058 0.9796 0.9796 1.0976 1.0976 2.4567 2.4567 2.9598 2.9598 2.9651 2.9651 3.0767 3.0767 3.7992 3.7992 3.9210 3.9210 4.1420 4.1420 4.2305 4.2305 4.4301 4.4301 4.5393 4.5393 4.5899 4.5899 4.7220 4.7220 6.2874 6.2874 6.3552 6.3552 7.4238 7.4238 7.7593 7.7593 8.6385 8.6385 10.4292 10.4292 10.6032 10.6032 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 0.2323 ( 12491 PWs) bands (ev): -14.4574 -14.4574 -14.2599 -14.2599 -11.6133 -11.6133 -11.2736 -11.2736 -3.4033 -3.4033 -3.0013 -3.0013 -2.1042 -2.1042 -2.0613 -2.0613 -1.5859 -1.5859 -1.5260 -1.5260 1.0509 1.0509 1.1783 1.1783 2.5317 2.5317 2.6595 2.6595 2.7704 2.7704 3.2720 3.2720 3.4932 3.4932 3.9681 3.9681 4.1678 4.1678 4.3263 4.3263 4.5033 4.5033 4.6022 4.6022 4.8195 4.8195 4.8988 4.8988 5.8076 5.8076 6.1709 6.1709 7.9496 7.9496 8.1503 8.1503 8.4331 8.4331 9.6983 9.6983 10.7477 10.7477 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 0.4646 ( 12550 PWs) bands (ev): -14.3901 -14.3901 -14.3144 -14.3144 -11.5151 -11.5151 -11.3858 -11.3858 -3.3010 -3.3010 -3.1501 -3.1501 -1.9800 -1.9800 -1.9298 -1.9298 -1.7605 -1.7605 -1.7360 -1.7360 1.2022 1.2022 1.2765 1.2765 2.3549 2.3549 2.4452 2.4452 2.7487 2.7487 3.0835 3.0835 3.7687 3.7687 4.0675 4.0675 4.1813 4.1813 4.3132 4.3132 4.3965 4.3965 4.4416 4.4416 5.1742 5.1742 5.3127 5.3127 5.3471 5.3471 5.8277 5.8277 8.3482 8.3482 8.7402 8.7402 8.7592 8.7592 8.9094 8.9094 10.7334 10.7335 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 0.2312-0.0000 ( 12507 PWs) bands (ev): -14.4545 -14.4545 -14.2548 -14.2548 -11.6855 -11.6855 -11.2370 -11.2370 -3.3773 -3.3773 -2.9641 -2.9641 -2.0754 -2.0754 -2.0129 -2.0129 -1.5182 -1.5182 -1.4217 -1.4217 0.9423 0.9423 1.0775 1.0775 2.3139 2.3139 2.9662 2.9662 2.9817 2.9817 3.1242 3.1242 3.5739 3.5739 3.9038 3.9038 4.1490 4.1490 4.2386 4.2386 4.4340 4.4340 4.5199 4.5199 4.5939 4.5939 4.7232 4.7232 6.1687 6.1687 6.3094 6.3094 7.5231 7.5231 7.9210 7.9210 9.0031 9.0031 10.2538 10.2538 10.4049 10.4049 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 0.2312 0.2323 ( 12507 PWs) bands (ev): -14.4313 -14.4313 -14.2694 -14.2694 -11.6470 -11.6470 -11.2846 -11.2846 -3.3556 -3.3556 -3.0219 -3.0219 -2.0908 -2.0908 -1.9224 -1.9224 -1.6392 -1.6392 -1.4525 -1.4525 1.0124 1.0124 1.1772 1.1772 2.3816 2.3816 2.6628 2.6628 2.8053 2.8053 3.2122 3.2122 3.4256 3.4256 3.9516 3.9516 4.1652 4.1652 4.3265 4.3265 4.5004 4.5004 4.5849 4.5849 4.7903 4.7903 4.8695 4.8695 5.7924 5.7924 6.0551 6.0551 8.0472 8.0472 8.2001 8.2001 8.8446 8.8446 9.8124 9.8124 10.6142 10.6142 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 0.2312 0.4646 ( 12527 PWs) bands (ev): -14.3745 -14.3745 -14.3125 -14.3125 -11.5421 -11.5421 -11.4040 -11.4040 -3.2845 -3.2845 -3.1523 -3.1523 -2.0282 -2.0282 -1.8550 -1.8550 -1.7543 -1.7543 -1.5840 -1.5840 1.2016 1.2016 1.3217 1.3217 2.3173 2.3173 2.4132 2.4132 2.6333 2.6333 2.9249 2.9249 3.7974 3.7974 4.0623 4.0623 4.1814 4.1814 4.3022 4.3022 4.3988 4.3988 4.4465 4.4465 5.1502 5.1502 5.2635 5.2635 5.3180 5.3180 5.7267 5.7267 8.5385 8.5385 8.6788 8.6788 9.0653 9.0653 9.1878 9.1878 10.8956 10.8956 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 0.4623-0.0000 ( 12537 PWs) bands (ev): -14.3870 -14.3870 -14.2959 -14.2959 -11.7438 -11.7438 -11.2505 -11.2505 -3.2526 -3.2526 -3.0386 -3.0386 -1.9876 -1.9876 -1.7599 -1.7599 -1.5772 -1.5772 -1.4153 -1.4153 0.8800 0.8800 1.0577 1.0577 2.0471 2.0471 2.9775 2.9775 2.9951 2.9951 3.1820 3.1820 3.2924 3.2924 3.8651 3.8651 4.1352 4.1352 4.2502 4.2502 4.4337 4.4337 4.4862 4.4862 4.5957 4.5957 4.7230 4.7230 5.9889 5.9889 6.2418 6.2418 7.8428 7.8428 8.4975 8.4975 9.3352 9.3352 9.4362 9.4362 10.2178 10.2178 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 0.4623 0.2323 ( 12552 PWs) bands (ev): -14.3738 -14.3738 -14.2997 -14.2997 -11.7013 -11.7013 -11.3024 -11.3024 -3.2591 -3.2591 -3.0818 -3.0818 -2.0315 -2.0315 -1.7671 -1.7671 -1.6052 -1.6052 -1.3881 -1.3881 0.9650 0.9650 1.1699 1.1699 2.1160 2.1160 2.6780 2.6780 2.8162 2.8162 3.0038 3.0038 3.4416 3.4416 3.9275 3.9275 4.1661 4.1661 4.3244 4.3244 4.4904 4.4904 4.5559 4.5559 4.7526 4.7526 4.8323 4.8323 5.7629 5.7629 5.8773 5.8773 8.2278 8.2278 8.7835 8.7835 9.2676 9.2676 9.7233 9.7233 10.4200 10.4200 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 0.4623 0.4646 ( 12503 PWs) bands (ev): -14.3433 -14.3433 -14.3149 -14.3149 -11.5856 -11.5856 -11.4333 -11.4333 -3.2477 -3.2477 -3.1745 -3.1745 -2.0292 -2.0292 -1.9113 -1.9113 -1.5187 -1.5187 -1.4229 -1.4229 1.2275 1.2275 1.3724 1.3724 2.2628 2.2628 2.3244 2.3244 2.4466 2.4466 2.6493 2.6493 3.8349 3.8349 4.0685 4.0685 4.1934 4.1934 4.3049 4.3049 4.3898 4.3898 4.4473 4.4473 5.0992 5.0992 5.1743 5.1743 5.3072 5.3072 5.5682 5.5682 8.7223 8.7223 8.8589 8.8589 9.6485 9.6485 9.8273 9.8273 11.0064 11.0065 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 0.1159-0.0000 ( 12507 PWs) bands (ev): -14.4545 -14.4545 -14.2548 -14.2548 -11.6855 -11.6855 -11.2370 -11.2370 -3.3773 -3.3773 -2.9641 -2.9641 -2.0754 -2.0754 -2.0129 -2.0129 -1.5182 -1.5182 -1.4217 -1.4217 0.9423 0.9423 1.0775 1.0775 2.3139 2.3139 2.9662 2.9662 2.9817 2.9817 3.1242 3.1242 3.5739 3.5739 3.9038 3.9038 4.1490 4.1490 4.2386 4.2386 4.4340 4.4340 4.5199 4.5199 4.5939 4.5939 4.7232 4.7232 6.1687 6.1687 6.3094 6.3094 7.5231 7.5231 7.9210 7.9210 9.0031 9.0031 10.2538 10.2538 10.4049 10.4049 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 0.1159 0.2323 ( 12507 PWs) bands (ev): -14.4313 -14.4313 -14.2694 -14.2694 -11.6470 -11.6470 -11.2846 -11.2846 -3.3556 -3.3556 -3.0219 -3.0219 -2.0908 -2.0908 -1.9224 -1.9224 -1.6392 -1.6392 -1.4525 -1.4525 1.0124 1.0124 1.1772 1.1772 2.3816 2.3816 2.6628 2.6628 2.8053 2.8053 3.2122 3.2122 3.4256 3.4256 3.9516 3.9516 4.1652 4.1652 4.3265 4.3265 4.5004 4.5004 4.5849 4.5849 4.7903 4.7903 4.8695 4.8695 5.7924 5.7924 6.0551 6.0551 8.0472 8.0472 8.2001 8.2001 8.8446 8.8446 9.8124 9.8124 10.6142 10.6142 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 0.1159 0.4646 ( 12527 PWs) bands (ev): -14.3745 -14.3745 -14.3125 -14.3125 -11.5421 -11.5421 -11.4040 -11.4040 -3.2845 -3.2845 -3.1523 -3.1523 -2.0282 -2.0282 -1.8550 -1.8550 -1.7543 -1.7543 -1.5840 -1.5840 1.2016 1.2016 1.3217 1.3217 2.3173 2.3173 2.4132 2.4132 2.6333 2.6333 2.9249 2.9249 3.7974 3.7974 4.0623 4.0623 4.1814 4.1814 4.3022 4.3022 4.3988 4.3988 4.4465 4.4465 5.1502 5.1502 5.2635 5.2635 5.3180 5.3180 5.7267 5.7267 8.5385 8.5385 8.6788 8.6788 9.0653 9.0653 9.1878 9.1878 10.8956 10.8956 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 0.3471-0.0000 ( 12524 PWs) bands (ev): -14.3994 -14.3994 -14.2847 -14.2847 -11.7344 -11.7344 -11.2588 -11.2588 -3.2765 -3.2765 -3.0031 -3.0031 -2.0227 -2.0227 -1.7433 -1.7433 -1.5113 -1.5113 -1.4555 -1.4555 0.8898 0.8898 1.0629 1.0629 2.0782 2.0782 2.9743 2.9743 3.0242 3.0242 3.0930 3.0930 3.2772 3.2772 3.8740 3.8740 4.1371 4.1371 4.2502 4.2502 4.4301 4.4301 4.4917 4.4917 4.5883 4.5883 4.7222 4.7222 5.9982 5.9982 6.2463 6.2463 7.7128 7.7128 8.0129 8.0129 9.4265 9.4265 9.8867 9.8867 10.2196 10.2196 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 0.3471 0.2323 ( 12511 PWs) bands (ev): -14.3838 -14.3838 -14.2909 -14.2909 -11.6935 -11.6935 -11.3092 -11.3092 -3.2689 -3.2689 -3.0552 -3.0552 -2.0411 -2.0411 -1.7514 -1.7514 -1.6083 -1.6083 -1.3947 -1.3947 0.9942 0.9942 1.1760 1.1760 2.1425 2.1425 2.6476 2.6476 2.8067 2.8067 2.9598 2.9598 3.4084 3.4084 3.9310 3.9310 4.1624 4.1624 4.3254 4.3254 4.4933 4.4933 4.5635 4.5635 4.7523 4.7523 4.8361 4.8361 5.7731 5.7731 5.8904 5.8904 8.0723 8.0723 8.3751 8.3751 9.3738 9.3738 9.9166 9.9166 10.4812 10.4812 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 0.3471 0.4646 ( 12522 PWs) bands (ev): -14.3475 -14.3475 -14.3119 -14.3119 -11.5823 -11.5823 -11.4359 -11.4359 -3.2383 -3.2383 -3.1614 -3.1614 -2.0341 -2.0341 -1.8856 -1.8856 -1.5532 -1.5532 -1.4056 -1.4056 1.2244 1.2244 1.3387 1.3387 2.2818 2.2818 2.3156 2.3156 2.4509 2.4509 2.6423 2.6423 3.8196 3.8196 4.0636 4.0636 4.1856 4.1856 4.3060 4.3060 4.4032 4.4032 4.4223 4.4223 5.0993 5.0993 5.1765 5.1765 5.3097 5.3097 5.5753 5.5753 8.6389 8.6389 8.7855 8.7855 9.4378 9.4378 9.6366 9.6366 11.1030 11.1038 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 0.5783-0.0000 ( 12570 PWs) bands (ev): -14.3573 -14.3573 -14.3235 -14.3235 -11.7592 -11.7592 -11.2371 -11.2371 -3.2037 -3.2037 -3.1047 -3.1047 -1.9384 -1.9384 -1.7589 -1.7589 -1.6637 -1.6637 -1.3827 -1.3827 0.8419 0.8419 1.0369 1.0369 2.0035 2.0035 3.0179 3.0179 3.0431 3.0431 3.2478 3.2478 3.3097 3.3097 3.8654 3.8654 4.1284 4.1284 4.2525 4.2525 4.4287 4.4287 4.4795 4.4795 4.6046 4.6046 4.7243 4.7243 5.9723 5.9723 6.2095 6.2095 8.1076 8.1076 8.7533 8.7533 9.1987 9.1987 9.5219 9.5219 10.3923 10.3923 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 0.5783 0.2323 ( 12529 PWs) bands (ev): -14.3495 -14.3495 -14.3220 -14.3220 -11.7138 -11.7138 -11.2916 -11.2916 -3.2264 -3.2264 -3.1390 -3.1390 -2.0188 -2.0188 -1.7932 -1.7932 -1.5969 -1.5969 -1.3893 -1.3893 0.9583 0.9583 1.1687 1.1687 2.0819 2.0819 2.6827 2.6827 2.8249 2.8249 3.0689 3.0689 3.4559 3.4559 3.9297 3.9297 4.1704 4.1704 4.3303 4.3303 4.4963 4.4963 4.5615 4.5615 4.7567 4.7567 4.8345 4.8345 5.7652 5.7652 5.8606 5.8606 8.3871 8.3871 9.0124 9.0124 9.4861 9.4861 9.6496 9.6496 10.4013 10.4013 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 0.5783 0.4646 ( 12516 PWs) bands (ev): -14.3335 -14.3335 -14.3229 -14.3229 -11.5907 -11.5907 -11.4296 -11.4296 -3.2658 -3.2658 -3.1963 -3.1963 -2.0871 -2.0871 -1.8502 -1.8502 -1.5500 -1.5500 -1.3868 -1.3868 1.2480 1.2480 1.3887 1.3887 2.2597 2.2597 2.3184 2.3184 2.4233 2.4233 2.6709 2.6709 3.8561 3.8561 4.0753 4.0753 4.2092 4.2092 4.3186 4.3186 4.3987 4.3987 4.4803 4.4803 5.0973 5.0973 5.1719 5.1719 5.3052 5.3052 5.5569 5.5569 8.7481 8.7481 8.9878 8.9878 9.7952 9.7952 9.9310 9.9310 11.0108 11.0108 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 = 0.2000-0.3464 0.0000 ( 12519 PWs) bands (ev): -14.4223 -14.4223 -14.2818 -14.2818 -11.7247 -11.7247 -11.2024 -11.2024 -3.3249 -3.3249 -3.0651 -3.0651 -2.0030 -2.0030 -1.9752 -1.9752 -1.6509 -1.6509 -1.4249 -1.4249 0.8671 0.8671 1.0339 1.0339 2.2507 2.2507 3.0103 3.0103 3.0467 3.0467 3.2373 3.2373 3.6930 3.6930 3.8982 3.8982 4.1388 4.1388 4.2440 4.2440 4.4426 4.4426 4.4956 4.4956 4.6272 4.6272 4.7297 4.7297 6.1334 6.1334 6.2484 6.2484 8.0232 8.0232 8.7768 8.7768 9.2173 9.2173 9.7810 9.7810 10.0855 10.0856 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 = 0.2000-0.3464 0.2323 ( 12517 PWs) bands (ev): -14.4049 -14.4049 -14.2909 -14.2909 -11.6790 -11.6790 -11.2566 -11.2566 -3.3324 -3.3324 -3.1099 -3.1099 -2.1031 -2.1031 -1.8529 -1.8529 -1.7146 -1.7146 -1.4462 -1.4462 0.9537 0.9537 1.1730 1.1730 2.3293 2.3293 2.6979 2.6979 2.8413 2.8413 3.3613 3.3613 3.4903 3.4903 3.9475 3.9475 4.1700 4.1700 4.3387 4.3387 4.5087 4.5087 4.5848 4.5848 4.7973 4.7973 4.8772 4.8772 5.7803 5.7803 6.0210 6.0210 8.4807 8.4807 8.9644 8.9644 9.0455 9.0455 9.8351 9.8351 10.5119 10.5120 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 = 0.2000-0.3464 0.4646 ( 12513 PWs) bands (ev): -14.3630 -14.3630 -14.3192 -14.3192 -11.5553 -11.5553 -11.3940 -11.3940 -3.3201 -3.3201 -3.2110 -3.2110 -2.1192 -2.1192 -1.8722 -1.8722 -1.7065 -1.7065 -1.5211 -1.5211 1.2494 1.2494 1.4062 1.4062 2.2784 2.2784 2.3798 2.3798 2.6187 2.6187 2.9569 2.9569 3.8606 3.8606 4.0739 4.0739 4.2088 4.2088 4.3137 4.3137 4.4050 4.4050 4.5352 4.5352 5.1379 5.1379 5.2704 5.2704 5.3169 5.3169 5.7115 5.7115 8.8136 8.8136 8.9114 8.9114 9.4986 9.4986 9.6494 9.6494 10.7519 10.7519 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 = 0.2000-0.1152-0.0000 ( 12509 PWs) bands (ev): -14.4651 -14.4651 -14.2564 -14.2564 -11.6804 -11.6804 -11.2011 -11.2011 -3.4132 -3.4132 -3.0017 -3.0017 -2.1341 -2.1341 -2.0483 -2.0483 -1.5755 -1.5755 -1.4548 -1.4548 0.9277 0.9277 1.0662 1.0662 2.4337 2.4337 2.9556 2.9556 3.0108 3.0108 3.1841 3.1841 3.8347 3.8347 3.9574 3.9574 4.1373 4.1373 4.2352 4.2352 4.4423 4.4423 4.5235 4.5235 4.6175 4.6175 4.7275 4.7275 6.2666 6.2666 6.3123 6.3123 7.5826 7.5826 8.4148 8.4148 8.8619 8.8619 10.0165 10.3522 10.3530 10.5518 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 = 0.2000-0.1152 0.2323 ( 12504 PWs) bands (ev): -14.4414 -14.4414 -14.2722 -14.2722 -11.6387 -11.6387 -11.2512 -11.2512 -3.3953 -3.3953 -3.0593 -3.0593 -2.1560 -2.1560 -1.9623 -1.9623 -1.6779 -1.6779 -1.4899 -1.4899 0.9797 0.9797 1.1914 1.1914 2.5112 2.5112 2.6812 2.6812 2.8123 2.8123 3.3831 3.3831 3.5362 3.5362 3.9638 3.9638 4.1594 4.1594 4.3365 4.3365 4.5093 4.5093 4.6035 4.6035 4.8222 4.8222 4.9084 4.9084 5.7996 5.7996 6.1524 6.1524 8.2097 8.2097 8.5111 8.5111 8.6438 8.6438 9.8380 9.8380 10.5413 10.5413 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 = 0.2000-0.1152 0.4646 ( 12527 PWs) bands (ev): -14.3829 -14.3829 -14.3180 -14.3180 -11.5256 -11.5256 -11.3777 -11.3777 -3.3250 -3.3250 -3.1943 -3.1943 -2.0905 -2.0905 -1.9319 -1.9319 -1.7679 -1.7679 -1.6194 -1.6194 1.2114 1.2114 1.3788 1.3788 2.3001 2.3001 2.4378 2.4378 2.7433 2.7433 3.0968 3.0968 3.8292 3.8292 4.0686 4.0686 4.1915 4.1915 4.2997 4.2997 4.4081 4.4081 4.5187 4.5187 5.1626 5.1626 5.3055 5.3055 5.3667 5.3667 5.8246 5.8246 8.5921 8.5921 8.8600 8.8600 9.0169 9.0169 9.1111 9.1111 10.7054 10.7054 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 0.2319-0.0000 ( 12537 PWs) bands (ev): -14.3870 -14.3870 -14.2959 -14.2959 -11.7438 -11.7438 -11.2505 -11.2505 -3.2526 -3.2526 -3.0386 -3.0386 -1.9876 -1.9876 -1.7599 -1.7599 -1.5772 -1.5772 -1.4153 -1.4153 0.8800 0.8800 1.0577 1.0577 2.0471 2.0471 2.9775 2.9775 2.9951 2.9951 3.1820 3.1820 3.2924 3.2924 3.8651 3.8651 4.1352 4.1352 4.2502 4.2502 4.4337 4.4337 4.4862 4.4862 4.5957 4.5957 4.7230 4.7230 5.9889 5.9889 6.2418 6.2418 7.8428 7.8428 8.4975 8.4975 9.3352 9.3352 9.4362 9.4362 10.2178 10.2178 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 0.2319 0.2323 ( 12552 PWs) bands (ev): -14.3738 -14.3738 -14.2997 -14.2997 -11.7013 -11.7013 -11.3024 -11.3024 -3.2591 -3.2591 -3.0818 -3.0818 -2.0315 -2.0315 -1.7671 -1.7671 -1.6052 -1.6052 -1.3881 -1.3881 0.9650 0.9650 1.1699 1.1699 2.1160 2.1160 2.6780 2.6780 2.8162 2.8162 3.0038 3.0038 3.4416 3.4416 3.9275 3.9275 4.1661 4.1661 4.3244 4.3244 4.4904 4.4904 4.5559 4.5559 4.7526 4.7526 4.8323 4.8323 5.7629 5.7629 5.8773 5.8773 8.2278 8.2278 8.7835 8.7835 9.2676 9.2676 9.7233 9.7233 10.4200 10.4200 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 0.2319 0.4646 ( 12503 PWs) bands (ev): -14.3433 -14.3433 -14.3149 -14.3149 -11.5856 -11.5856 -11.4333 -11.4333 -3.2477 -3.2477 -3.1745 -3.1745 -2.0292 -2.0292 -1.9113 -1.9113 -1.5187 -1.5187 -1.4229 -1.4229 1.2275 1.2275 1.3724 1.3724 2.2628 2.2628 2.3244 2.3244 2.4466 2.4466 2.6493 2.6493 3.8349 3.8349 4.0685 4.0685 4.1934 4.1934 4.3049 4.3049 4.3898 4.3898 4.4473 4.4473 5.0992 5.0992 5.1743 5.1743 5.3072 5.3072 5.5682 5.5682 8.7223 8.7223 8.8589 8.8589 9.6485 9.6485 9.8273 9.8273 11.0066 11.0068 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 0.4630-0.0000 ( 12570 PWs) bands (ev): -14.3573 -14.3573 -14.3235 -14.3235 -11.7592 -11.7592 -11.2371 -11.2371 -3.2037 -3.2037 -3.1047 -3.1047 -1.9384 -1.9384 -1.7589 -1.7589 -1.6637 -1.6637 -1.3827 -1.3827 0.8419 0.8419 1.0369 1.0369 2.0035 2.0035 3.0179 3.0179 3.0431 3.0431 3.2478 3.2478 3.3097 3.3097 3.8654 3.8654 4.1284 4.1284 4.2525 4.2525 4.4287 4.4287 4.4795 4.4795 4.6046 4.6046 4.7243 4.7243 5.9723 5.9723 6.2095 6.2095 8.1076 8.1076 8.7533 8.7533 9.1987 9.1987 9.5219 9.5219 10.3923 10.3923 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 0.4630 0.2323 ( 12529 PWs) bands (ev): -14.3495 -14.3495 -14.3220 -14.3220 -11.7138 -11.7138 -11.2916 -11.2916 -3.2264 -3.2264 -3.1390 -3.1390 -2.0188 -2.0188 -1.7932 -1.7932 -1.5969 -1.5969 -1.3893 -1.3893 0.9583 0.9583 1.1687 1.1687 2.0819 2.0819 2.6827 2.6827 2.8249 2.8249 3.0689 3.0689 3.4559 3.4559 3.9297 3.9297 4.1704 4.1704 4.3303 4.3303 4.4963 4.4963 4.5615 4.5615 4.7567 4.7567 4.8345 4.8345 5.7652 5.7652 5.8606 5.8606 8.3871 8.3871 9.0124 9.0124 9.4861 9.4861 9.6496 9.6496 10.4012 10.4013 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 0.4630 0.4646 ( 12516 PWs) bands (ev): -14.3335 -14.3335 -14.3229 -14.3229 -11.5907 -11.5907 -11.4296 -11.4296 -3.2658 -3.2658 -3.1963 -3.1963 -2.0871 -2.0871 -1.8502 -1.8502 -1.5500 -1.5500 -1.3868 -1.3868 1.2480 1.2480 1.3887 1.3887 2.2597 2.2597 2.3184 2.3184 2.4233 2.4233 2.6709 2.6709 3.8561 3.8561 4.0753 4.0753 4.2092 4.2092 4.3186 4.3186 4.3987 4.3987 4.4803 4.4803 5.0973 5.0973 5.1719 5.1719 5.3052 5.3052 5.5569 5.5569 8.7481 8.7481 8.9878 8.9878 9.7952 9.7952 9.9310 9.9310 11.0108 11.0108 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 0.6942-0.0000 ( 12558 PWs) bands (ev): -14.3940 -14.3940 -14.3067 -14.3067 -11.7470 -11.7470 -11.1830 -11.1830 -3.2650 -3.2650 -3.1534 -3.1534 -1.9932 -1.9932 -1.8681 -1.8681 -1.7736 -1.7736 -1.4292 -1.4292 0.8095 0.8095 0.9999 0.9999 2.2206 2.2206 3.0626 3.0626 3.1169 3.1169 3.2697 3.2697 3.7801 3.7801 3.8859 3.8859 4.1284 4.1284 4.2474 4.2474 4.4319 4.4319 4.4874 4.4874 4.6481 4.6481 4.7364 4.7364 6.1103 6.1103 6.2002 6.2002 8.7871 8.7871 8.8825 8.8825 9.5702 9.5702 9.5796 9.5796 9.9121 9.9121 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 0.6942 0.2323 ( 12534 PWs) bands (ev): -14.3817 -14.3817 -14.3109 -14.3109 -11.6970 -11.6970 -11.2411 -11.2411 -3.2951 -3.2951 -3.1852 -3.1852 -2.1042 -2.1042 -1.8174 -1.8174 -1.7529 -1.7529 -1.4561 -1.4561 0.9593 0.9593 1.1544 1.1544 2.3012 2.3012 2.7317 2.7317 2.8298 2.8298 3.4367 3.4367 3.4988 3.4988 3.9482 3.9482 4.1940 4.1940 4.3477 4.3477 4.5162 4.5162 4.5925 4.5925 4.8056 4.8056 4.8883 4.8883 5.7800 5.7800 5.9992 5.9992 8.9580 8.9580 9.3787 9.3787 9.5031 9.5031 9.6164 9.6164 10.2504 10.2504 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 0.6942 0.4646 ( 12511 PWs) bands (ev): -14.3532 -14.3532 -14.3260 -14.3260 -11.5626 -11.5626 -11.3886 -11.3886 -3.3391 -3.3391 -3.2518 -3.2518 -2.1637 -2.1637 -1.8875 -1.8875 -1.6723 -1.6723 -1.4860 -1.4860 1.2944 1.2944 1.4292 1.4292 2.2648 2.2648 2.3494 2.3494 2.6104 2.6104 2.9750 2.9750 3.8839 3.8839 4.0848 4.0848 4.2328 4.2328 4.3557 4.3557 4.4007 4.4007 4.5899 4.5899 5.1309 5.1309 5.2759 5.2759 5.3174 5.3174 5.7016 5.7016 8.9637 8.9637 9.1922 9.1922 9.7348 9.7348 9.8494 9.8494 10.8004 10.8007 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 = 0.4000-0.2305-0.0000 ( 12532 PWs) bands (ev): -14.4255 -14.4255 -14.2898 -14.2898 -11.7248 -11.7248 -11.1621 -11.1621 -3.3529 -3.3529 -3.1211 -3.1211 -2.1082 -2.1082 -1.9081 -1.9081 -1.7236 -1.7236 -1.5020 -1.5020 0.8266 0.8266 1.0029 1.0029 2.4005 2.4005 3.0309 3.0309 3.1251 3.1251 3.2690 3.2690 3.8814 3.8814 4.0303 4.0303 4.1185 4.1185 4.2420 4.2420 4.4430 4.4430 4.4967 4.4967 4.6634 4.6634 4.7467 4.7467 6.2267 6.2267 6.2329 6.2329 8.4413 8.4413 9.3670 9.3670 9.4191 9.4191 9.5870 9.5870 9.7375 9.7375 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 = 0.4000-0.2305 0.2323 ( 12557 PWs) bands (ev): -14.4088 -14.4088 -14.2987 -14.2987 -11.6749 -11.6749 -11.2199 -11.2199 -3.3628 -3.3628 -3.1682 -3.1682 -2.1706 -2.1706 -1.8835 -1.8835 -1.7532 -1.7532 -1.5032 -1.5032 0.9578 0.9578 1.1629 1.1629 2.4801 2.4801 2.7291 2.7291 2.8226 2.8226 3.4971 3.4971 3.5992 3.5992 3.9602 3.9602 4.1931 4.1931 4.3539 4.3539 4.5227 4.5227 4.6108 4.6108 4.8343 4.8343 4.9355 4.9355 5.7916 5.7916 6.1215 6.1215 8.9422 8.9422 9.1961 9.1961 9.3520 9.3520 9.8122 9.8122 10.1609 10.1609 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 = 0.4000-0.2305 0.4646 ( 12500 PWs) bands (ev): -14.3686 -14.3686 -14.3264 -14.3264 -11.5405 -11.5405 -11.3668 -11.3668 -3.3561 -3.3561 -3.2759 -3.2759 -2.1637 -2.1637 -2.0314 -2.0314 -1.6537 -1.6537 -1.5534 -1.5534 1.2993 1.2993 1.4427 1.4427 2.2701 2.2701 2.3733 2.3733 2.7367 2.7367 3.1176 3.1176 3.8858 3.8858 4.0842 4.0842 4.2307 4.2307 4.3487 4.3487 4.4114 4.4114 4.6199 4.6199 5.1462 5.1462 5.2966 5.2966 5.3979 5.3979 5.8200 5.8200 9.0521 9.0521 9.2417 9.2417 9.5031 9.5031 9.6373 9.6373 10.5536 10.5536 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 0.0007-0.0000 ( 12519 PWs) bands (ev): -14.4223 -14.4223 -14.2818 -14.2818 -11.7247 -11.7247 -11.2024 -11.2024 -3.3249 -3.3249 -3.0651 -3.0651 -2.0030 -2.0030 -1.9752 -1.9752 -1.6509 -1.6509 -1.4249 -1.4249 0.8671 0.8671 1.0339 1.0339 2.2507 2.2507 3.0103 3.0103 3.0467 3.0467 3.2373 3.2373 3.6930 3.6930 3.8982 3.8982 4.1388 4.1388 4.2440 4.2440 4.4426 4.4426 4.4956 4.4956 4.6272 4.6272 4.7297 4.7297 6.1334 6.1334 6.2484 6.2484 8.0232 8.0232 8.7768 8.7768 9.2173 9.2173 9.7810 9.7810 10.0855 10.0856 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 0.0007 0.2323 ( 12517 PWs) bands (ev): -14.4049 -14.4049 -14.2909 -14.2909 -11.6790 -11.6790 -11.2566 -11.2566 -3.3324 -3.3324 -3.1099 -3.1099 -2.1031 -2.1031 -1.8529 -1.8529 -1.7146 -1.7146 -1.4462 -1.4462 0.9537 0.9537 1.1730 1.1730 2.3293 2.3293 2.6979 2.6979 2.8413 2.8413 3.3613 3.3613 3.4903 3.4903 3.9475 3.9475 4.1700 4.1700 4.3387 4.3387 4.5087 4.5087 4.5848 4.5848 4.7973 4.7973 4.8772 4.8772 5.7803 5.7803 6.0210 6.0210 8.4807 8.4807 8.9644 8.9644 9.0455 9.0455 9.8351 9.8351 10.5119 10.5120 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 0.0007 0.4646 ( 12513 PWs) bands (ev): -14.3630 -14.3630 -14.3192 -14.3192 -11.5553 -11.5553 -11.3940 -11.3940 -3.3201 -3.3201 -3.2110 -3.2110 -2.1192 -2.1192 -1.8722 -1.8722 -1.7065 -1.7065 -1.5211 -1.5211 1.2494 1.2494 1.4062 1.4062 2.2784 2.2784 2.3798 2.3798 2.6187 2.6187 2.9569 2.9569 3.8606 3.8606 4.0739 4.0739 4.2088 4.2088 4.3137 4.3137 4.4050 4.4050 4.5352 4.5352 5.1379 5.1379 5.2704 5.2704 5.3169 5.3169 5.7115 5.7115 8.8136 8.8136 8.9114 8.9114 9.4986 9.4986 9.6494 9.6494 10.7517 10.7517 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 7.1243 ev ! total energy = -389.29386337 Ry Harris-Foulkes estimate = -389.29386337 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.64641587 Ry hartree contribution = 163.22094262 Ry xc contribution = -116.74720582 Ry ewald contribution = -195.12118431 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CsCuO.save init_run : 4.14s CPU 4.56s WALL ( 1 calls) electrons : 163.85s CPU 166.48s WALL ( 1 calls) Called by init_run: wfcinit : 3.52s CPU 3.72s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 141.38s CPU 143.66s WALL ( 13 calls) sum_band : 19.16s CPU 19.28s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 3.28s CPU 3.31s WALL ( 14 calls) mix_rho : 0.10s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.93s CPU 0.91s WALL ( 1053 calls) cegterg : 125.82s CPU 126.68s WALL ( 507 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.36s WALL ( 507 calls) addusdens : 0.61s CPU 0.62s WALL ( 13 calls) Called by *egterg: h_psi : 90.35s CPU 90.98s WALL ( 2497 calls) s_psi : 4.38s CPU 4.57s WALL ( 2497 calls) g_psi : 0.24s CPU 0.23s WALL ( 1951 calls) cdiaghg : 17.76s CPU 17.89s WALL ( 2458 calls) cegterg:over : 4.93s CPU 4.86s WALL ( 1951 calls) cegterg:upda : 5.12s CPU 5.18s WALL ( 1951 calls) cegterg:last : 1.37s CPU 1.43s WALL ( 507 calls) cdiaghg:chol : 1.03s CPU 1.06s WALL ( 2458 calls) cdiaghg:inve : 0.60s CPU 0.67s WALL ( 2458 calls) cdiaghg:para : 1.19s CPU 1.11s WALL ( 4916 calls) Called by h_psi: h_psi:vloc : 76.29s CPU 76.86s WALL ( 2497 calls) h_psi:vnl : 13.72s CPU 13.74s WALL ( 2497 calls) add_vuspsi : 7.82s CPU 7.82s WALL ( 2497 calls) General routines calbec : 7.93s CPU 7.97s WALL ( 3004 calls) fft : 0.14s CPU 0.16s WALL ( 418 calls) ffts : 0.06s CPU 0.04s WALL ( 108 calls) fftw : 85.14s CPU 85.91s WALL ( 405576 calls) interpolate : 0.09s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 28.22s CPU 28.62s WALL ( 406102 calls) PWSCF : 2m53.70s CPU 3m 0.72s WALL This run was terminated on: 17:34:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=