Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 8 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 79 65 18 2257 1687 252 Max 80 66 19 2260 1708 255 Sum 2861 2361 665 81287 61191 9093 bravais-lattice index = 14 lattice parameter (alat) = 10.5238 a.u. unit-cell volume = 825.4493 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 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)= 10.523808 celldm(2)= 1.000000 celldm(3)= 0.708226 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.708226 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.411979 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) Na 9.00 22.98980 Na( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2017114), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4034227), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6051341), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2017114), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4034227), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6051341), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2017114), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4034227), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6051341), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2017114), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4034227), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6051341), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2017114), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4034227), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6051341), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2017114), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4034227), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6051341), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 81287 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 61191 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 436, 96) NL pseudopotentials 0.60 Mb ( 218, 180) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2260) G-vector shells 0.01 Mb ( 1060) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 436, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.53 Mb ( 180, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.98476, renormalised to 80.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.7 secs total energy = -624.14768087 Ry Harris-Foulkes estimate = -626.99532355 Ry estimated scf accuracy < 3.68043498 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 4.5 total cpu time spent up to now is 23.2 secs total energy = -622.77422295 Ry Harris-Foulkes estimate = -628.96895262 Ry estimated scf accuracy < 18.01015841 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 4.5 total cpu time spent up to now is 33.3 secs total energy = -626.16842973 Ry Harris-Foulkes estimate = -626.28336621 Ry estimated scf accuracy < 0.37251887 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 3.3 total cpu time spent up to now is 40.6 secs total energy = -626.15182975 Ry Harris-Foulkes estimate = -626.20982016 Ry estimated scf accuracy < 0.13257075 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 4.0 total cpu time spent up to now is 49.4 secs total energy = -626.18295103 Ry Harris-Foulkes estimate = -626.18484130 Ry estimated scf accuracy < 0.00642993 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-06, avg # of iterations = 4.5 total cpu time spent up to now is 58.9 secs total energy = -626.18402733 Ry Harris-Foulkes estimate = -626.18500457 Ry estimated scf accuracy < 0.00360226 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-06, avg # of iterations = 1.8 total cpu time spent up to now is 65.4 secs total energy = -626.18357392 Ry Harris-Foulkes estimate = -626.18422831 Ry estimated scf accuracy < 0.00109973 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 4.2 total cpu time spent up to now is 75.4 secs total energy = -626.18401032 Ry Harris-Foulkes estimate = -626.18409883 Ry estimated scf accuracy < 0.00024062 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.1 total cpu time spent up to now is 81.5 secs total energy = -626.18401562 Ry Harris-Foulkes estimate = -626.18403057 Ry estimated scf accuracy < 0.00003346 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 4.0 total cpu time spent up to now is 91.5 secs total energy = -626.18403575 Ry Harris-Foulkes estimate = -626.18403598 Ry estimated scf accuracy < 0.00000635 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-09, avg # of iterations = 1.1 total cpu time spent up to now is 97.6 secs total energy = -626.18403391 Ry Harris-Foulkes estimate = -626.18403581 Ry estimated scf accuracy < 0.00000550 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-09, avg # of iterations = 2.8 total cpu time spent up to now is 104.5 secs total energy = -626.18403425 Ry Harris-Foulkes estimate = -626.18403442 Ry estimated scf accuracy < 0.00000049 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-10, avg # of iterations = 4.1 total cpu time spent up to now is 114.3 secs total energy = -626.18403456 Ry Harris-Foulkes estimate = -626.18403457 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 2.5 total cpu time spent up to now is 121.1 secs total energy = -626.18403455 Ry Harris-Foulkes estimate = -626.18403456 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 4.0 total cpu time spent up to now is 131.0 secs total energy = -626.18403456 Ry Harris-Foulkes estimate = -626.18403457 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 1.0 total cpu time spent up to now is 137.1 secs total energy = -626.18403456 Ry Harris-Foulkes estimate = -626.18403456 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 3.3 total cpu time spent up to now is 144.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7707 PWs) bands (ev): -47.3279 -47.3279 -47.3217 -47.3217 -42.5642 -42.5642 -42.5636 -42.5636 -24.9828 -24.9828 -24.9036 -24.9036 -22.9899 -22.9899 -22.8685 -22.8685 -22.8197 -22.8197 -22.8123 -22.8123 -14.6096 -14.6096 -14.6015 -14.6015 -14.4399 -14.4399 -14.4280 -14.4280 -14.4187 -14.4187 -14.4184 -14.4184 -9.9872 -9.9872 -9.6214 -9.6214 -9.4924 -9.4924 -9.4721 -9.4721 -8.4072 -8.4072 -8.2828 -8.2828 1.8827 1.8827 2.5056 2.5056 2.5617 2.5617 4.5665 4.5665 4.5817 4.5817 4.7688 4.7688 4.9567 4.9567 4.9609 4.9609 5.5184 5.5184 5.5491 5.5491 5.9761 5.9761 6.3007 6.3007 6.3171 6.3171 6.3299 6.3299 6.6051 6.6051 6.7071 6.7071 6.7173 6.7173 7.2845 7.2845 9.0659 9.0659 9.0917 9.0917 9.2008 9.2008 11.7778 11.7778 11.8475 11.8475 12.3965 12.3965 12.5985 12.5985 13.2067 13.2067 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 0.2017 ( 7655 PWs) bands (ev): -47.3272 -47.3272 -47.3211 -47.3211 -42.5641 -42.5641 -42.5635 -42.5635 -24.9893 -24.9893 -24.9112 -24.9112 -22.9885 -22.9885 -22.8925 -22.8925 -22.8430 -22.8430 -22.8110 -22.8110 -14.6100 -14.6100 -14.6027 -14.6027 -14.4396 -14.4396 -14.4287 -14.4287 -14.4215 -14.4215 -14.4191 -14.4191 -9.9022 -9.9022 -9.4673 -9.4673 -9.4096 -9.4096 -9.3536 -9.3536 -8.4034 -8.4034 -8.2803 -8.2803 1.8855 1.8855 2.4917 2.4917 2.5945 2.5945 3.9115 3.9115 3.9301 3.9301 4.4843 4.4843 4.8295 4.8295 4.9224 4.9224 5.1538 5.1538 5.9814 5.9814 6.0002 6.0002 6.0165 6.0165 6.2050 6.2050 6.2271 6.2271 6.2326 6.2326 6.5962 6.5962 6.6671 6.6671 7.2944 7.2944 9.1585 9.1585 9.6847 9.6847 9.7632 9.7632 11.9240 11.9240 11.9954 11.9954 12.6042 12.6042 12.7517 12.7517 13.5362 13.5362 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 0.4034 ( 7651 PWs) bands (ev): -47.3260 -47.3260 -47.3199 -47.3199 -42.5640 -42.5640 -42.5633 -42.5633 -25.0043 -25.0043 -24.9287 -24.9287 -22.9852 -22.9852 -22.9447 -22.9447 -22.8939 -22.8939 -22.8083 -22.8083 -14.6110 -14.6110 -14.6061 -14.6061 -14.4398 -14.4398 -14.4313 -14.4313 -14.4272 -14.4272 -14.4202 -14.4202 -9.7971 -9.7971 -9.4565 -9.4565 -8.9170 -8.9170 -8.8986 -8.8986 -8.3901 -8.3901 -8.2748 -8.2748 1.8919 1.8919 2.3855 2.3855 2.6694 2.6694 3.1797 3.1797 3.1976 3.1976 3.2932 3.2932 3.6850 3.6850 4.6855 4.6855 4.7548 4.7548 5.2564 5.2564 5.5215 5.5215 5.5924 5.5924 6.0752 6.0752 6.5797 6.5797 6.6498 6.6498 6.9695 6.9695 6.9864 6.9864 7.3075 7.3075 9.1931 9.1931 10.8209 10.8209 10.8977 10.8977 12.3741 12.3741 12.4411 12.4411 12.6262 12.6262 13.5484 13.5484 13.6362 13.6362 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 0.6051 ( 7688 PWs) bands (ev): -47.3249 -47.3249 -47.3190 -47.3190 -42.5639 -42.5639 -42.5633 -42.5633 -25.0169 -25.0169 -24.9432 -24.9432 -22.9850 -22.9850 -22.9827 -22.9827 -22.9329 -22.9329 -22.8061 -22.8061 -14.6121 -14.6121 -14.6090 -14.6090 -14.4417 -14.4417 -14.4341 -14.4341 -14.4297 -14.4297 -14.4205 -14.4205 -9.7501 -9.7501 -9.4478 -9.4478 -8.4958 -8.4958 -8.4777 -8.4777 -8.3215 -8.3215 -8.2703 -8.2703 1.8970 1.8970 1.9714 1.9714 2.2408 2.2408 2.7295 2.7295 2.7783 2.7783 2.7967 2.7967 2.9750 2.9750 4.5212 4.5212 4.5547 4.5547 4.9471 4.9471 5.3246 5.3246 5.4314 5.4314 5.9549 5.9549 6.5782 6.5782 6.6476 6.6476 7.3146 7.3146 7.3528 7.3528 7.3636 7.3636 9.2192 9.2192 11.6595 11.6595 11.7383 11.7383 12.6131 12.6131 12.8871 12.8871 12.9808 12.9808 13.5592 13.5592 14.7777 14.7777 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 0.2000-0.0000 ( 7645 PWs) bands (ev): -47.3272 -47.3272 -47.3222 -47.3222 -42.5641 -42.5641 -42.5636 -42.5636 -24.9752 -24.9752 -24.9111 -24.9111 -22.9735 -22.9735 -22.8642 -22.8642 -22.8298 -22.8298 -22.8247 -22.8247 -14.6093 -14.6093 -14.6028 -14.6028 -14.4393 -14.4393 -14.4295 -14.4295 -14.4192 -14.4192 -14.4189 -14.4189 -9.8991 -9.8991 -9.6278 -9.6278 -9.4491 -9.4491 -9.3767 -9.3767 -8.5415 -8.5415 -8.4271 -8.4271 2.1865 2.1865 2.7309 2.7309 2.8347 2.8347 4.5866 4.5866 4.6058 4.6058 4.6859 4.6859 4.7639 4.7639 4.9008 4.9008 5.5447 5.5447 5.5748 5.5748 5.8865 5.8865 6.0075 6.0075 6.0292 6.0292 6.2496 6.2496 6.2939 6.2939 6.4148 6.4148 6.5401 6.5401 7.1768 7.1768 9.3873 9.3873 9.4736 9.4736 9.7312 9.7312 11.5406 11.5406 11.6196 11.6196 12.5251 12.5251 12.7683 12.7683 13.4301 13.4301 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 0.2000 0.2017 ( 7650 PWs) bands (ev): -47.3267 -47.3267 -47.3217 -47.3217 -42.5640 -42.5640 -42.5635 -42.5635 -24.9818 -24.9818 -24.9186 -24.9186 -22.9721 -22.9721 -22.8882 -22.8882 -22.8482 -22.8482 -22.8286 -22.8286 -14.6097 -14.6097 -14.6039 -14.6039 -14.4389 -14.4389 -14.4300 -14.4300 -14.4219 -14.4219 -14.4200 -14.4200 -9.7957 -9.7957 -9.4164 -9.4164 -9.3732 -9.3732 -9.3286 -9.3286 -8.5371 -8.5371 -8.4242 -8.4242 2.1900 2.1900 2.7379 2.7379 2.8407 2.8407 3.9666 3.9666 4.0268 4.0268 4.4015 4.4015 4.6282 4.6282 4.7284 4.7284 5.1616 5.1616 5.5806 5.5806 5.6025 5.6025 6.0219 6.0219 6.2158 6.2158 6.2328 6.2328 6.2504 6.2504 6.3889 6.3889 6.4312 6.4312 7.1841 7.1841 9.7003 9.7003 9.8936 9.8936 9.9861 9.9861 11.6898 11.6898 11.7786 11.7786 12.5352 12.5352 13.1267 13.1267 13.9378 13.9378 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 0.2000 0.4034 ( 7634 PWs) bands (ev): -47.3254 -47.3254 -47.3204 -47.3204 -42.5639 -42.5639 -42.5634 -42.5634 -24.9971 -24.9971 -24.9359 -24.9359 -22.9690 -22.9690 -22.9403 -22.9403 -22.8992 -22.8992 -22.8258 -22.8258 -14.6105 -14.6105 -14.6066 -14.6066 -14.4390 -14.4390 -14.4320 -14.4320 -14.4267 -14.4267 -14.4212 -14.4212 -9.6779 -9.6779 -9.3624 -9.3624 -8.9089 -8.9089 -8.9070 -8.9070 -8.5208 -8.5208 -8.4174 -8.4174 2.1986 2.1986 2.6241 2.6241 2.8731 2.8731 3.2375 3.2375 3.2858 3.2858 3.2985 3.2985 3.7451 3.7451 4.2859 4.2859 4.4687 4.4687 5.0598 5.0598 5.2390 5.2390 5.8098 5.8098 6.0601 6.0601 6.3530 6.3530 6.4125 6.4125 6.9189 6.9189 6.9427 6.9427 7.2002 7.2002 9.7511 9.7511 10.9092 10.9092 11.0049 11.0049 12.1583 12.1583 12.2600 12.2600 12.5644 12.5644 13.9480 13.9480 13.9693 13.9693 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 0.2000 0.6051 ( 7653 PWs) bands (ev): -47.3243 -47.3243 -47.3195 -47.3195 -42.5638 -42.5638 -42.5633 -42.5633 -25.0098 -25.0098 -24.9502 -24.9502 -22.9804 -22.9804 -22.9665 -22.9665 -22.9384 -22.9384 -22.8236 -22.8236 -14.6114 -14.6114 -14.6089 -14.6089 -14.4407 -14.4407 -14.4344 -14.4344 -14.4288 -14.4288 -14.4214 -14.4214 -9.6319 -9.6319 -9.3542 -9.3542 -8.5734 -8.5734 -8.4700 -8.4700 -8.4190 -8.4190 -8.3761 -8.3761 2.0639 2.0639 2.2079 2.2079 2.2390 2.2390 2.8334 2.8334 2.8924 2.8924 2.9415 2.9415 3.1766 3.1766 3.9814 3.9814 4.2205 4.2205 4.9822 4.9822 5.1489 5.1489 5.5925 5.5925 6.0409 6.0409 6.2621 6.2621 6.4138 6.4138 7.1810 7.1810 7.2480 7.2480 7.3038 7.3038 9.7764 9.7764 11.7222 11.7222 11.8154 11.8154 12.5348 12.5348 12.7136 12.7136 12.8267 12.8267 13.9536 13.9536 15.0530 15.0530 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 0.4000-0.0000 ( 7636 PWs) bands (ev): -47.3257 -47.3257 -47.3238 -47.3238 -42.5639 -42.5639 -42.5638 -42.5638 -24.9553 -24.9553 -24.9308 -24.9308 -22.9300 -22.9300 -22.8751 -22.8751 -22.8526 -22.8526 -22.8375 -22.8375 -14.6083 -14.6083 -14.6057 -14.6057 -14.4374 -14.4374 -14.4335 -14.4335 -14.4202 -14.4202 -14.4198 -14.4198 -9.7380 -9.7380 -9.6556 -9.6556 -9.2581 -9.2581 -9.1159 -9.1159 -8.8860 -8.8860 -8.7596 -8.7596 2.9973 2.9973 3.2554 3.2554 3.6696 3.6696 3.9508 3.9508 4.0655 4.0655 4.6903 4.6903 4.7768 4.7768 4.8219 4.8219 5.0073 5.0073 5.4947 5.4947 5.6394 5.6394 5.6641 5.6641 5.8429 5.8429 5.8913 5.8913 6.1095 6.1095 6.2955 6.2955 6.5680 6.5680 6.8837 6.8837 10.0995 10.0995 10.2377 10.2377 10.7590 10.7590 10.9042 10.9042 11.0295 11.0295 11.7840 11.7840 13.5761 13.5761 14.0459 14.0459 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 0.4000 0.2017 ( 7643 PWs) bands (ev): -47.3251 -47.3251 -47.3232 -47.3232 -42.5639 -42.5639 -42.5637 -42.5637 -24.9622 -24.9622 -24.9381 -24.9381 -22.9287 -22.9287 -22.8764 -22.8764 -22.8739 -22.8739 -22.8611 -22.8611 -14.6086 -14.6086 -14.6063 -14.6063 -14.4371 -14.4371 -14.4333 -14.4333 -14.4224 -14.4224 -14.4211 -14.4211 -9.5667 -9.5667 -9.4480 -9.4480 -9.2102 -9.2102 -9.1105 -9.1105 -8.8768 -8.8768 -8.7558 -8.7558 3.0011 3.0011 3.2616 3.2616 3.6528 3.6528 3.9214 3.9214 4.0401 4.0401 4.1221 4.1221 4.3185 4.3185 4.3579 4.3579 4.7558 4.7558 4.8667 4.8667 5.2040 5.2040 5.3860 5.3860 6.2363 6.2363 6.2578 6.2578 6.2953 6.2953 6.3035 6.3035 6.6166 6.6166 6.8981 6.8981 10.3622 10.3622 10.5500 10.5500 10.7985 10.7985 11.0747 11.0747 11.2385 11.2385 11.8068 11.8068 14.0153 14.0153 14.7803 14.7803 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 0.4000 0.4034 ( 7636 PWs) bands (ev): -47.3238 -47.3238 -47.3220 -47.3220 -42.5638 -42.5638 -42.5636 -42.5636 -24.9781 -24.9781 -24.9548 -24.9548 -22.9284 -22.9284 -22.9256 -22.9256 -22.9126 -22.9126 -22.8711 -22.8711 -14.6094 -14.6094 -14.6078 -14.6078 -14.4372 -14.4372 -14.4337 -14.4337 -14.4258 -14.4258 -14.4231 -14.4231 -9.3581 -9.3581 -9.1064 -9.1064 -8.9962 -8.9962 -8.8803 -8.8803 -8.8098 -8.8098 -8.7388 -8.7388 3.0024 3.0024 3.0963 3.0963 3.2531 3.2531 3.2821 3.2821 3.5987 3.5987 3.6262 3.6262 3.7332 3.7332 3.9082 3.9082 4.0670 4.0670 4.3040 4.3040 4.3493 4.3493 4.9525 4.9525 6.3715 6.3715 6.4444 6.4444 6.7240 6.7240 6.7360 6.7360 6.7571 6.7571 6.9746 6.9746 10.7524 10.7524 11.2125 11.2125 11.3590 11.3590 11.5987 11.5987 11.8135 11.8135 11.9086 11.9086 14.7271 14.7271 15.2674 15.2674 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 0.4000 0.6051 ( 7634 PWs) bands (ev): -47.3228 -47.3228 -47.3210 -47.3210 -42.5636 -42.5636 -42.5635 -42.5635 -24.9913 -24.9913 -24.9686 -24.9686 -22.9682 -22.9682 -22.9521 -22.9521 -22.9234 -22.9234 -22.8688 -22.8688 -14.6102 -14.6102 -14.6092 -14.6092 -14.4384 -14.4384 -14.4357 -14.4357 -14.4266 -14.4266 -14.4237 -14.4237 -9.3108 -9.3108 -9.0977 -9.0977 -8.8927 -8.8927 -8.7482 -8.7482 -8.4491 -8.4491 -8.4231 -8.4231 2.1812 2.1812 2.2271 2.2271 3.0257 3.0257 3.0490 3.0490 3.2120 3.2120 3.4170 3.4170 3.4679 3.4679 3.6688 3.6688 3.8745 3.8745 4.1718 4.1718 4.2541 4.2541 4.9461 4.9461 6.3335 6.3335 6.4844 6.4844 6.7477 6.7477 6.8430 6.8430 6.9099 6.9099 7.1088 7.1088 10.8029 10.8029 11.8152 11.8152 11.9216 11.9216 12.0761 12.0761 12.2970 12.2970 12.4612 12.4612 15.3376 15.3376 15.5667 15.5667 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 0.2000-0.0000 ( 7629 PWs) bands (ev): -47.3267 -47.3267 -47.3227 -47.3227 -42.5640 -42.5640 -42.5636 -42.5636 -24.9692 -24.9692 -24.9174 -24.9174 -22.9629 -22.9629 -22.8574 -22.8574 -22.8567 -22.8567 -22.8153 -22.8153 -14.6093 -14.6093 -14.6041 -14.6041 -14.4393 -14.4393 -14.4314 -14.4314 -14.4198 -14.4198 -14.4187 -14.4187 -9.8643 -9.8643 -9.6347 -9.6347 -9.4778 -9.4778 -9.1874 -9.1874 -8.8117 -8.8117 -8.3592 -8.3592 2.1057 2.1057 2.9748 2.9748 3.3653 3.3653 4.0856 4.0856 4.5605 4.5605 4.7920 4.7920 4.8502 4.8502 4.8854 4.8854 5.4628 5.4628 5.6523 5.6523 5.7019 5.7019 5.7883 5.7883 5.8287 5.8287 6.0529 6.0529 6.1797 6.1797 6.5537 6.5537 6.6288 6.6288 7.0079 7.0079 9.1299 9.1299 10.1319 10.1319 10.2177 10.2177 10.9808 10.9808 11.8017 11.8017 12.3239 12.3239 13.0572 13.0572 13.2751 13.2751 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 0.2000 0.2017 ( 7651 PWs) bands (ev): -47.3262 -47.3262 -47.3222 -47.3222 -42.5640 -42.5640 -42.5636 -42.5636 -24.9759 -24.9759 -24.9248 -24.9248 -22.9626 -22.9626 -22.8803 -22.8803 -22.8673 -22.8673 -22.8271 -22.8271 -14.6096 -14.6096 -14.6049 -14.6049 -14.4389 -14.4389 -14.4317 -14.4317 -14.4219 -14.4219 -14.4201 -14.4201 -9.7641 -9.7641 -9.4246 -9.4246 -9.3690 -9.3690 -9.1701 -9.1701 -8.8076 -8.8076 -8.3541 -8.3541 2.1052 2.1052 2.9996 2.9996 3.3477 3.3477 3.8867 3.8867 4.0491 4.0491 4.2439 4.2439 4.3740 4.3740 4.8298 4.8298 5.1400 5.1400 5.1887 5.1887 5.6533 5.6533 5.8675 5.8675 6.0967 6.0967 6.1696 6.1696 6.3001 6.3001 6.3870 6.3870 6.4317 6.4317 7.0200 7.0200 9.7312 9.7312 10.2046 10.2046 10.4598 10.4598 11.1803 11.1803 11.9386 11.9386 12.3553 12.3553 13.3515 13.3515 13.8608 13.8608 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 0.2000 0.4034 ( 7645 PWs) bands (ev): -47.3249 -47.3249 -47.3209 -47.3209 -42.5639 -42.5639 -42.5635 -42.5635 -24.9914 -24.9914 -24.9419 -24.9419 -22.9667 -22.9667 -22.9252 -22.9252 -22.9090 -22.9090 -22.8339 -22.8339 -14.6104 -14.6104 -14.6070 -14.6070 -14.4387 -14.4387 -14.4331 -14.4331 -14.4260 -14.4260 -14.4216 -14.4216 -9.6651 -9.6651 -9.1952 -9.1952 -8.9400 -8.9400 -8.8958 -8.8958 -8.7730 -8.7730 -8.3408 -8.3408 2.0892 2.0892 3.0181 3.0181 3.1101 3.1101 3.1919 3.1919 3.2686 3.2686 3.5034 3.5034 3.7975 3.7975 3.9250 3.9250 4.4432 4.4432 4.7264 4.7264 5.3008 5.3008 5.6434 5.6434 5.9345 5.9345 6.2456 6.2456 6.6013 6.6013 6.8108 6.8108 6.8791 6.8791 7.0888 7.0888 10.2130 10.2130 10.8753 10.8753 11.2522 11.2522 11.7693 11.7693 12.3017 12.3017 12.4703 12.4703 13.8999 13.8999 14.4537 14.4537 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 0.2000 0.6051 ( 7643 PWs) bands (ev): -47.3239 -47.3239 -47.3199 -47.3199 -42.5638 -42.5638 -42.5634 -42.5634 -25.0043 -25.0043 -24.9561 -24.9561 -22.9870 -22.9870 -22.9463 -22.9463 -22.9426 -22.9426 -22.8337 -22.8337 -14.6110 -14.6110 -14.6089 -14.6089 -14.4401 -14.4401 -14.4351 -14.4351 -14.4276 -14.4276 -14.4219 -14.4219 -9.6309 -9.6309 -9.1730 -9.1730 -8.8202 -8.8202 -8.4624 -8.4624 -8.4460 -8.4460 -8.3083 -8.3083 1.9409 1.9409 2.2331 2.2331 2.4030 2.4030 2.7184 2.7184 3.1353 3.1353 3.1771 3.1771 3.4769 3.4769 3.6060 3.6060 4.3356 4.3356 4.5512 4.5512 5.1491 5.1491 5.4326 5.4326 5.9598 5.9598 6.2151 6.2151 6.6103 6.6103 6.9939 6.9939 7.0171 7.0171 7.3527 7.3527 10.2361 10.2361 11.7048 11.7048 11.9869 11.9869 12.3432 12.3432 12.4182 12.4182 12.9272 12.9272 14.0933 14.0933 15.3314 15.3315 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 0.4000-0.0000 ( 7655 PWs) bands (ev): -47.3255 -47.3255 -47.3240 -47.3240 -42.5639 -42.5639 -42.5638 -42.5638 -24.9535 -24.9535 -24.9337 -24.9337 -22.9345 -22.9345 -22.8959 -22.8959 -22.8403 -22.8403 -22.8223 -22.8223 -14.6089 -14.6089 -14.6068 -14.6068 -14.4386 -14.4386 -14.4355 -14.4355 -14.4199 -14.4199 -14.4192 -14.4192 -9.7578 -9.7578 -9.6671 -9.6671 -9.4090 -9.4090 -9.1716 -9.1716 -8.8423 -8.8423 -8.5112 -8.5112 2.4207 2.4207 3.1804 3.1804 3.5497 3.5497 4.3069 4.3069 4.4059 4.4059 4.6034 4.6034 4.7183 4.7183 5.1317 5.1317 5.1481 5.1481 5.4419 5.4419 5.4546 5.4546 5.5181 5.5181 5.9173 5.9173 6.2009 6.2009 6.2686 6.2686 6.2862 6.2862 6.4445 6.4445 6.6304 6.6304 9.4718 9.4718 10.1989 10.1989 10.9347 10.9347 11.0642 11.0642 11.5583 11.5583 11.8298 11.8298 13.5274 13.5274 13.9173 13.9173 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 0.4000 0.2017 ( 7648 PWs) bands (ev): -47.3249 -47.3249 -47.3234 -47.3234 -42.5639 -42.5639 -42.5637 -42.5637 -24.9604 -24.9604 -24.9409 -24.9409 -22.9371 -22.9371 -22.9022 -22.9022 -22.8603 -22.8603 -22.8385 -22.8385 -14.6090 -14.6090 -14.6072 -14.6072 -14.4380 -14.4380 -14.4351 -14.4351 -14.4217 -14.4217 -14.4206 -14.4206 -9.6273 -9.6273 -9.4718 -9.4718 -9.3250 -9.3250 -9.1528 -9.1528 -8.8333 -8.8333 -8.5042 -8.5042 2.4186 2.4186 3.1738 3.1738 3.5451 3.5451 3.9645 3.9645 4.0731 4.0731 4.2901 4.2901 4.4219 4.4219 4.6014 4.6014 4.8368 4.8368 5.0750 5.0750 5.3273 5.3273 5.7717 5.7717 5.9763 5.9763 6.1054 6.1054 6.3130 6.3130 6.3402 6.3402 6.4614 6.4614 6.6743 6.6743 9.9522 9.9522 10.5028 10.5028 11.0347 11.0347 11.1668 11.1668 11.6852 11.6852 11.8694 11.8694 14.1014 14.1014 14.2913 14.2913 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 0.4000 0.4034 ( 7650 PWs) bands (ev): -47.3237 -47.3237 -47.3222 -47.3222 -42.5637 -42.5637 -42.5636 -42.5636 -24.9764 -24.9764 -24.9575 -24.9575 -22.9539 -22.9539 -22.9315 -22.9315 -22.8924 -22.8924 -22.8579 -22.8579 -14.6095 -14.6095 -14.6082 -14.6082 -14.4378 -14.4378 -14.4352 -14.4352 -14.4247 -14.4247 -14.4226 -14.4226 -9.5210 -9.5210 -9.2236 -9.2236 -8.9332 -8.9332 -8.8835 -8.8835 -8.7897 -8.7897 -8.4856 -8.4856 2.3859 2.3859 3.0412 3.0412 3.1364 3.1364 3.2972 3.2972 3.4374 3.4374 3.6683 3.6683 3.7154 3.7154 3.9750 3.9750 4.3588 4.3588 4.6099 4.6099 4.6924 4.6924 5.5651 5.5651 6.0679 6.0679 6.1242 6.1242 6.5038 6.5038 6.5347 6.5347 6.8563 6.8563 6.9868 6.9868 10.9338 10.9338 11.1144 11.1144 11.2890 11.2890 11.7326 11.7326 11.8450 11.8450 12.2168 12.2168 14.5959 14.5959 15.1221 15.1221 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 0.4000 0.6051 ( 7645 PWs) bands (ev): -47.3227 -47.3227 -47.3211 -47.3211 -42.5636 -42.5636 -42.5635 -42.5635 -24.9897 -24.9897 -24.9712 -24.9712 -22.9815 -22.9815 -22.9646 -22.9646 -22.9024 -22.9024 -22.8622 -22.8622 -14.6101 -14.6101 -14.6092 -14.6092 -14.4385 -14.4385 -14.4365 -14.4365 -14.4255 -14.4255 -14.4233 -14.4233 -9.4960 -9.4960 -9.1977 -9.1977 -8.8206 -8.8206 -8.5181 -8.5181 -8.4414 -8.4414 -8.3951 -8.3951 2.0751 2.0751 2.2009 2.2009 2.6531 2.6531 2.7722 2.7722 3.0100 3.0100 3.3572 3.3572 3.6224 3.6224 3.7066 3.7066 4.1725 4.1725 4.4781 4.4781 4.6294 4.6294 5.5596 5.5596 5.9282 5.9282 6.1307 6.1307 6.5434 6.5434 6.5678 6.5678 7.0251 7.0251 7.2705 7.2705 11.0880 11.0880 11.7856 11.7856 11.8569 11.8569 12.0278 12.0278 12.3542 12.3542 12.7464 12.7464 14.8592 14.8592 15.7852 15.7854 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 0.4000-0.0000 ( 7674 PWs) bands (ev): -47.3250 -47.3250 -47.3244 -47.3244 -42.5639 -42.5639 -42.5638 -42.5638 -24.9481 -24.9481 -24.9406 -24.9406 -22.9354 -22.9354 -22.9220 -22.9220 -22.8201 -22.8201 -22.8119 -22.8119 -14.6097 -14.6097 -14.6089 -14.6089 -14.4399 -14.4399 -14.4388 -14.4388 -14.4192 -14.4192 -14.4189 -14.4189 -9.7694 -9.7694 -9.7154 -9.7154 -9.4618 -9.4618 -9.3965 -9.3965 -8.5320 -8.5320 -8.3958 -8.3958 2.1345 2.1345 2.4243 2.4243 4.0703 4.0703 4.5393 4.5393 4.5815 4.5815 4.6328 4.6328 4.9753 4.9753 5.0919 5.0919 5.2242 5.2242 5.3012 5.3012 5.3306 5.3306 5.4279 5.4279 5.9637 5.9637 6.1392 6.1392 6.3015 6.3015 6.4401 6.4401 6.5462 6.5462 6.6196 6.6196 9.1768 9.1768 9.4981 9.4981 11.4993 11.4993 11.5813 11.5813 11.7447 11.7447 11.8254 11.8254 13.2718 13.2718 13.5526 13.5526 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 0.4000 0.2017 ( 7650 PWs) bands (ev): -47.3245 -47.3245 -47.3239 -47.3239 -42.5638 -42.5638 -42.5638 -42.5638 -24.9551 -24.9551 -24.9477 -24.9477 -22.9414 -22.9414 -22.9293 -22.9293 -22.8367 -22.8367 -22.8272 -22.8272 -14.6095 -14.6095 -14.6088 -14.6088 -14.4391 -14.4391 -14.4381 -14.4381 -14.4206 -14.4206 -14.4201 -14.4201 -9.6718 -9.6718 -9.5834 -9.5834 -9.3461 -9.3461 -9.3158 -9.3158 -8.5228 -8.5228 -8.3870 -8.3870 2.1319 2.1319 2.4213 2.4213 3.7564 3.7564 3.8572 3.8572 4.1682 4.1682 4.6273 4.6273 4.7652 4.7652 4.8389 4.8389 4.9969 4.9969 5.2459 5.2459 5.3823 5.3823 5.7144 5.7144 5.8315 5.8315 6.1256 6.1256 6.3192 6.3192 6.3367 6.3367 6.3512 6.3512 6.3867 6.3867 9.7749 9.7749 9.9807 9.9807 11.5317 11.5317 11.7082 11.7082 11.7854 11.7854 11.9464 11.9464 13.8067 13.8067 14.1838 14.1838 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 0.4000 0.4034 ( 7634 PWs) bands (ev): -47.3232 -47.3232 -47.3226 -47.3226 -42.5637 -42.5637 -42.5636 -42.5636 -24.9713 -24.9713 -24.9641 -24.9641 -22.9643 -22.9643 -22.9553 -22.9553 -22.8630 -22.8630 -22.8502 -22.8502 -14.6094 -14.6094 -14.6090 -14.6090 -14.4383 -14.4383 -14.4373 -14.4373 -14.4230 -14.4230 -14.4221 -14.4221 -9.6032 -9.6032 -9.4938 -9.4938 -8.8994 -8.8994 -8.8902 -8.8902 -8.4988 -8.4988 -8.3649 -8.3649 2.1045 2.1045 2.3830 2.3830 3.0281 3.0281 3.0984 3.0984 3.4530 3.4530 3.4926 3.4926 4.1747 4.1747 4.5170 4.5170 4.6365 4.6365 4.8928 4.8928 5.5162 5.5162 5.5791 5.5791 5.7360 5.7360 5.8963 5.8963 6.0847 6.0847 6.1340 6.1340 6.9601 6.9601 6.9950 6.9950 10.8912 10.8912 10.9956 10.9956 11.5584 11.5584 11.8213 11.8213 12.1797 12.1797 12.3830 12.3830 14.3621 14.3621 14.8656 14.8656 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 0.4000 0.6051 ( 7644 PWs) bands (ev): -47.3222 -47.3222 -47.3216 -47.3216 -42.5636 -42.5636 -42.5635 -42.5635 -24.9847 -24.9847 -24.9777 -24.9777 -22.9912 -22.9912 -22.9839 -22.9839 -22.8737 -22.8737 -22.8592 -22.8592 -14.6097 -14.6097 -14.6093 -14.6093 -14.4385 -14.4385 -14.4378 -14.4378 -14.4237 -14.4237 -14.4229 -14.4229 -9.5864 -9.5864 -9.4778 -9.4778 -8.5288 -8.5288 -8.4668 -8.4668 -8.4019 -8.4019 -8.3216 -8.3216 1.9287 1.9287 2.0684 2.0684 2.5359 2.5359 2.6169 2.6169 2.6655 2.6655 2.7343 2.7343 4.1916 4.1916 4.2096 4.2096 4.5712 4.5712 4.6856 4.6856 5.5497 5.5497 5.5584 5.5584 5.5828 5.5828 5.9413 5.9413 5.9814 5.9814 6.0106 6.0106 7.2604 7.2604 7.3383 7.3383 11.5599 11.5599 11.7342 11.7342 11.7794 11.7794 11.8593 11.8593 12.7263 12.7263 12.9004 12.9004 14.5890 14.5890 15.1065 15.1065 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 7.9166 ev ! total energy = -626.18403456 Ry Harris-Foulkes estimate = -626.18403456 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -264.46860952 Ry hartree contribution = 170.43533662 Ry xc contribution = -111.71443898 Ry ewald contribution = -420.43632268 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file NaNbO3.save init_run : 3.04s CPU 3.14s WALL ( 1 calls) electrons : 138.15s CPU 139.59s WALL ( 1 calls) Called by init_run: wfcinit : 2.75s CPU 2.80s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 118.18s CPU 119.47s WALL ( 17 calls) sum_band : 18.80s CPU 18.92s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.09s CPU 0.09s WALL ( 18 calls) newd : 0.94s CPU 0.97s WALL ( 18 calls) mix_rho : 0.09s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.34s WALL ( 840 calls) cegterg : 114.94s CPU 116.03s WALL ( 408 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.39s WALL ( 408 calls) addusdens : 0.68s CPU 0.70s WALL ( 17 calls) Called by *egterg: h_psi : 77.21s CPU 77.98s WALL ( 1697 calls) s_psi : 3.58s CPU 3.56s WALL ( 1697 calls) g_psi : 0.13s CPU 0.16s WALL ( 1265 calls) cdiaghg : 22.88s CPU 23.13s WALL ( 1673 calls) cegterg:over : 4.17s CPU 4.24s WALL ( 1265 calls) cegterg:upda : 3.84s CPU 3.81s WALL ( 1265 calls) cegterg:last : 1.41s CPU 1.41s WALL ( 408 calls) cdiaghg:chol : 1.36s CPU 1.37s WALL ( 1673 calls) cdiaghg:inve : 1.07s CPU 1.02s WALL ( 1673 calls) cdiaghg:para : 1.60s CPU 1.74s WALL ( 3346 calls) Called by h_psi: h_psi:vloc : 68.73s CPU 69.39s WALL ( 1697 calls) h_psi:vnl : 8.25s CPU 8.31s WALL ( 1697 calls) add_vuspsi : 4.08s CPU 4.05s WALL ( 1697 calls) General routines calbec : 5.79s CPU 5.89s WALL ( 2105 calls) fft : 0.20s CPU 0.20s WALL ( 542 calls) ffts : 0.04s CPU 0.04s WALL ( 140 calls) fftw : 77.98s CPU 78.66s WALL ( 473072 calls) interpolate : 0.10s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 25.19s CPU 25.69s WALL ( 473754 calls) PWSCF : 2m25.56s CPU 2m28.79s WALL This run was terminated on: 20:56:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=