Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:19:36 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 28 7 3231 1604 225 Max 46 29 8 3244 1633 236 Sum 3297 2077 569 233075 116745 16709 bravais-lattice index = 14 lattice parameter (alat) = 11.4172 a.u. unit-cell volume = 2443.9737 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.417158 celldm(2)= 1.000000 celldm(3)= 1.642187 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 1.642187 ) 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 0.608944 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2029814), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2029814), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2029814), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2029814), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2029814), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2029814), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 233075 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 116745 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 414, 192) NL pseudopotentials 1.31 Mb ( 207, 414) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3238) G-vector shells 0.01 Mb ( 1574) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.85 Mb ( 414, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.43 Mb ( 414, 2, 192) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.96164, renormalised to 160.00000 Starting wfc are 188 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 11.2 secs per-process dynamical memory: 91.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 28.8 secs total energy = -1219.85505949 Ry Harris-Foulkes estimate = -1222.09131298 Ry estimated scf accuracy < 2.81398826 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 5.2 total cpu time spent up to now is 52.1 secs total energy = -1219.05835068 Ry Harris-Foulkes estimate = -1222.79887109 Ry estimated scf accuracy < 9.57011226 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 4.7 total cpu time spent up to now is 72.9 secs total energy = -1221.19901073 Ry Harris-Foulkes estimate = -1221.37011246 Ry estimated scf accuracy < 0.52384867 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 3.8 total cpu time spent up to now is 88.2 secs total energy = -1221.22699873 Ry Harris-Foulkes estimate = -1221.26253663 Ry estimated scf accuracy < 0.07726665 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-05, avg # of iterations = 5.8 total cpu time spent up to now is 109.2 secs total energy = -1221.24528358 Ry Harris-Foulkes estimate = -1221.24678192 Ry estimated scf accuracy < 0.00439421 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 7.1 total cpu time spent up to now is 128.2 secs total energy = -1221.24563284 Ry Harris-Foulkes estimate = -1221.24588079 Ry estimated scf accuracy < 0.00054442 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-07, avg # of iterations = 2.6 total cpu time spent up to now is 143.5 secs total energy = -1221.24577244 Ry Harris-Foulkes estimate = -1221.24581142 Ry estimated scf accuracy < 0.00009527 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 2.2 total cpu time spent up to now is 157.3 secs total energy = -1221.24579048 Ry Harris-Foulkes estimate = -1221.24579146 Ry estimated scf accuracy < 0.00000403 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 174.5 secs total energy = -1221.24579152 Ry Harris-Foulkes estimate = -1221.24579153 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 3.0 total cpu time spent up to now is 191.2 secs total energy = -1221.24579158 Ry Harris-Foulkes estimate = -1221.24579159 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 2.0 total cpu time spent up to now is 205.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14527 PWs) bands (ev): -19.2480 -19.2480 -19.1069 -19.1069 -16.0700 -16.0700 -15.9581 -15.9581 -15.8748 -15.8748 -15.8643 -15.8643 -15.8425 -15.8425 -15.8294 -15.8294 -15.7210 -15.7210 -15.7054 -15.7054 -15.0554 -15.0554 -14.9893 -14.9893 -10.6181 -10.6181 -10.6164 -10.6164 -10.6030 -10.6030 -10.6027 -10.6027 -10.5459 -10.5459 -10.5458 -10.5458 -10.5052 -10.5052 -10.5043 -10.5043 -8.0785 -8.0785 -8.0758 -8.0758 -8.0738 -8.0738 -8.0700 -8.0700 -8.0698 -8.0698 -8.0690 -8.0690 -7.9837 -7.9837 -7.9772 -7.9772 -7.9666 -7.9666 -7.9651 -7.9651 -7.9520 -7.9520 -7.9477 -7.9477 -5.8584 -5.8584 -5.7028 -5.7028 -4.8605 -4.8605 -4.3336 -4.3336 -3.9649 -3.9649 -3.9335 -3.9335 -3.7228 -3.7228 -3.6882 -3.6882 -1.6353 -1.6353 -1.5100 -1.5100 -0.2849 -0.2849 -0.0374 -0.0374 1.5559 1.5559 1.6233 1.6233 1.6901 1.6901 1.8475 1.8475 2.0699 2.0699 2.3929 2.3929 2.4593 2.4593 2.4848 2.4848 2.4986 2.4986 2.6493 2.6493 2.6706 2.6706 2.7389 2.7389 3.0084 3.0084 3.0229 3.0229 3.0839 3.0839 3.1604 3.1604 3.2062 3.2062 3.2426 3.2426 3.2440 3.2440 3.3781 3.3781 3.4149 3.4149 3.4705 3.4705 3.6993 3.6993 3.7944 3.7944 3.7958 3.7958 3.8108 3.8108 3.9193 3.9193 4.0009 4.0009 4.3476 4.3476 4.3477 4.3477 4.4042 4.4042 4.8317 4.8317 5.3389 5.3389 5.7234 5.7234 6.2361 6.2361 6.2528 6.2528 8.9339 8.9339 9.0298 9.0298 10.0814 10.0814 10.6311 10.6311 10.7232 10.7232 11.0105 11.0105 11.4190 11.4190 11.9326 11.9326 12.0565 12.0565 12.4171 12.4171 12.4945 12.4945 12.5765 12.5765 13.0592 13.0592 13.0942 13.0942 13.2387 13.2387 13.3691 13.3691 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2030 ( 14642 PWs) bands (ev): -19.2480 -19.2480 -19.1069 -19.1069 -16.0702 -16.0702 -15.9579 -15.9579 -15.8748 -15.8748 -15.8644 -15.8644 -15.8426 -15.8426 -15.8294 -15.8294 -15.7210 -15.7210 -15.7055 -15.7055 -15.0554 -15.0554 -14.9894 -14.9894 -10.6198 -10.6198 -10.6150 -10.6150 -10.6033 -10.6033 -10.6025 -10.6025 -10.5464 -10.5464 -10.5455 -10.5455 -10.5057 -10.5057 -10.5037 -10.5037 -8.0801 -8.0801 -8.0756 -8.0756 -8.0746 -8.0746 -8.0738 -8.0738 -8.0696 -8.0696 -8.0646 -8.0646 -7.9833 -7.9833 -7.9778 -7.9778 -7.9663 -7.9663 -7.9653 -7.9653 -7.9518 -7.9518 -7.9468 -7.9468 -5.8585 -5.8585 -5.7030 -5.7030 -4.8605 -4.8605 -4.3351 -4.3351 -3.9626 -3.9626 -3.9334 -3.9334 -3.7228 -3.7228 -3.6871 -3.6871 -1.6884 -1.6884 -1.4462 -1.4462 -0.3368 -0.3368 0.0129 0.0129 1.5410 1.5410 1.6370 1.6370 1.6806 1.6806 1.8556 1.8556 2.0388 2.0388 2.3204 2.3204 2.3973 2.3973 2.5446 2.5446 2.5783 2.5783 2.6623 2.6623 2.6719 2.6719 2.7774 2.7774 3.0072 3.0072 3.0225 3.0225 3.0851 3.0851 3.1616 3.1616 3.2058 3.2058 3.2426 3.2426 3.2434 3.2434 3.3207 3.3207 3.4151 3.4151 3.4701 3.4701 3.5868 3.5868 3.8332 3.8332 3.8673 3.8673 3.8814 3.8814 3.9678 3.9678 3.9881 3.9881 4.2812 4.2812 4.2841 4.2841 4.5221 4.5221 4.7830 4.7830 5.2857 5.2857 5.7158 5.7158 6.1807 6.1807 6.2487 6.2487 9.1798 9.1798 9.2229 9.2229 10.2485 10.2485 10.4844 10.4844 10.5466 10.5466 10.9820 10.9820 11.4637 11.4637 11.6699 11.6699 12.0497 12.0497 12.4358 12.4358 12.5026 12.5026 12.5267 12.5267 12.6179 12.6179 12.9182 12.9182 13.4545 13.4545 13.5175 13.5175 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 14560 PWs) bands (ev): -19.2335 -19.2335 -19.1193 -19.1193 -16.0490 -16.0490 -15.9545 -15.9545 -15.8837 -15.8837 -15.8595 -15.8595 -15.8591 -15.8591 -15.8291 -15.8291 -15.7288 -15.7288 -15.7132 -15.7132 -15.0473 -15.0473 -14.9950 -14.9950 -10.6267 -10.6267 -10.6168 -10.6168 -10.6137 -10.6137 -10.5900 -10.5900 -10.5570 -10.5570 -10.5304 -10.5304 -10.5090 -10.5090 -10.4994 -10.4994 -8.0902 -8.0902 -8.0852 -8.0852 -8.0748 -8.0748 -8.0724 -8.0724 -8.0602 -8.0602 -8.0582 -8.0582 -8.0001 -8.0001 -7.9870 -7.9870 -7.9660 -7.9660 -7.9564 -7.9564 -7.9434 -7.9434 -7.9393 -7.9393 -5.8366 -5.8366 -5.7098 -5.7098 -4.8051 -4.8051 -4.3761 -4.3761 -3.9339 -3.9339 -3.8950 -3.8950 -3.7276 -3.7276 -3.7030 -3.7030 -1.5125 -1.5125 -1.4158 -1.4158 -0.4045 -0.4045 -0.2668 -0.2668 1.5229 1.5229 1.7429 1.7429 1.7596 1.7596 1.9318 1.9318 2.1382 2.1382 2.2180 2.2180 2.3658 2.3658 2.4532 2.4532 2.4791 2.4791 2.6330 2.6330 2.7499 2.7499 2.7865 2.7865 2.9240 2.9240 3.0114 3.0114 3.0345 3.0345 3.0916 3.0916 3.1034 3.1034 3.1854 3.1854 3.2282 3.2282 3.2594 3.2594 3.3948 3.3948 3.4097 3.4097 3.4231 3.4231 3.6398 3.6398 3.9059 3.9059 3.9766 3.9766 4.0617 4.0617 4.1432 4.1432 4.3047 4.3047 4.3605 4.3605 4.5397 4.5397 5.1398 5.1398 5.2921 5.2921 5.6948 5.6948 6.1120 6.1120 6.1944 6.1944 9.1703 9.1703 9.3715 9.3715 10.1758 10.1758 10.4910 10.4910 10.6703 10.6703 11.1243 11.1243 11.4237 11.4237 11.9710 11.9710 12.0760 12.0760 12.2519 12.2519 12.5205 12.5205 12.7337 12.7337 13.0036 13.0036 13.1725 13.1725 13.2738 13.2739 13.4537 13.4537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2030 ( 14575 PWs) bands (ev): -19.2335 -19.2335 -19.1193 -19.1193 -16.0492 -16.0492 -15.9544 -15.9544 -15.8836 -15.8836 -15.8595 -15.8595 -15.8591 -15.8591 -15.8291 -15.8291 -15.7288 -15.7288 -15.7133 -15.7133 -15.0473 -15.0473 -14.9951 -14.9951 -10.6269 -10.6269 -10.6172 -10.6172 -10.6132 -10.6132 -10.5899 -10.5899 -10.5571 -10.5571 -10.5304 -10.5304 -10.5090 -10.5090 -10.4993 -10.4993 -8.0911 -8.0911 -8.0850 -8.0850 -8.0750 -8.0750 -8.0724 -8.0724 -8.0617 -8.0617 -8.0568 -8.0568 -7.9998 -7.9998 -7.9872 -7.9872 -7.9658 -7.9658 -7.9568 -7.9568 -7.9430 -7.9430 -7.9384 -7.9384 -5.8366 -5.8366 -5.7099 -5.7099 -4.8048 -4.8048 -4.3767 -4.3767 -3.9324 -3.9324 -3.8952 -3.8952 -3.7277 -3.7277 -3.7029 -3.7029 -1.5742 -1.5742 -1.3423 -1.3423 -0.4356 -0.4356 -0.2431 -0.2431 1.5661 1.5661 1.7243 1.7243 1.7625 1.7625 1.9099 1.9099 2.1031 2.1031 2.1609 2.1609 2.3945 2.3945 2.4445 2.4445 2.5309 2.5309 2.6354 2.6354 2.7481 2.7481 2.7787 2.7787 2.9216 2.9216 3.0121 3.0121 3.0337 3.0337 3.0918 3.0918 3.1276 3.1276 3.1853 3.1853 3.2242 3.2242 3.2597 3.2597 3.4062 3.4062 3.4096 3.4096 3.5070 3.5070 3.6309 3.6309 3.8586 3.8586 3.9526 3.9526 3.9750 3.9750 4.1464 4.1464 4.2192 4.2192 4.4728 4.4728 4.5744 4.5744 5.1069 5.1069 5.2886 5.2886 5.6980 5.6980 6.0948 6.0948 6.2224 6.2224 9.3052 9.3052 9.5594 9.5594 10.1303 10.1303 10.5029 10.5029 10.6144 10.6144 11.0697 11.0697 11.4540 11.4540 11.8209 11.8209 12.0245 12.0245 12.2510 12.2510 12.5127 12.5127 12.6603 12.6603 12.8145 12.8145 13.0758 13.0758 13.3792 13.3792 13.5392 13.5392 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 14608 PWs) bands (ev): -19.1966 -19.1966 -19.1528 -19.1528 -15.9941 -15.9941 -15.9468 -15.9468 -15.9117 -15.9117 -15.9096 -15.9096 -15.8381 -15.8381 -15.8239 -15.8239 -15.7399 -15.7399 -15.7311 -15.7311 -15.0290 -15.0290 -15.0098 -15.0098 -10.6322 -10.6322 -10.6261 -10.6261 -10.6110 -10.6110 -10.5994 -10.5994 -10.5429 -10.5429 -10.5293 -10.5293 -10.5052 -10.5052 -10.4995 -10.4995 -8.1005 -8.1005 -8.0967 -8.0967 -8.0715 -8.0715 -8.0686 -8.0686 -8.0570 -8.0570 -8.0558 -8.0558 -8.0071 -8.0071 -8.0003 -8.0003 -7.9652 -7.9652 -7.9580 -7.9580 -7.9297 -7.9297 -7.9288 -7.9288 -5.7858 -5.7858 -5.7368 -5.7368 -4.6631 -4.6631 -4.4976 -4.4976 -3.8616 -3.8616 -3.8043 -3.8043 -3.7801 -3.7801 -3.7310 -3.7310 -1.1805 -1.1805 -1.1409 -1.1409 -0.7490 -0.7490 -0.7231 -0.7231 1.5840 1.5840 1.8458 1.8458 1.9681 1.9681 2.0461 2.0461 2.1054 2.1054 2.1809 2.1809 2.3249 2.3249 2.3380 2.3380 2.4294 2.4294 2.6218 2.6218 2.6546 2.6546 2.7490 2.7490 2.8159 2.8159 2.8325 2.8325 2.8424 2.8424 2.8687 2.8687 3.0769 3.0769 3.0936 3.0936 3.2173 3.2173 3.2841 3.2841 3.3660 3.3660 3.3952 3.3952 3.4525 3.4525 3.6022 3.6022 4.0169 4.0169 4.0367 4.0367 4.0676 4.0676 4.1262 4.1262 4.2995 4.2995 4.3120 4.3120 4.7996 4.7996 5.0986 5.0986 5.5577 5.5577 5.7914 5.7914 6.0465 6.0465 6.2027 6.2027 9.3515 9.3515 9.6287 9.6287 10.2423 10.2423 10.5471 10.5471 11.1124 11.1124 11.2858 11.2858 11.4521 11.4521 11.6967 11.6967 12.0211 12.0211 12.1815 12.1815 12.6002 12.6002 12.7783 12.7783 12.9180 12.9180 13.0792 13.0792 13.4966 13.4966 13.5977 13.5978 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2030 ( 14589 PWs) bands (ev): -19.1966 -19.1966 -19.1528 -19.1528 -15.9942 -15.9942 -15.9468 -15.9468 -15.9117 -15.9117 -15.9095 -15.9095 -15.8381 -15.8381 -15.8239 -15.8239 -15.7399 -15.7399 -15.7311 -15.7311 -15.0290 -15.0290 -15.0098 -15.0098 -10.6322 -10.6322 -10.6263 -10.6263 -10.6109 -10.6109 -10.5994 -10.5994 -10.5429 -10.5429 -10.5293 -10.5293 -10.5050 -10.5050 -10.4994 -10.4994 -8.1008 -8.1008 -8.0968 -8.0968 -8.0715 -8.0715 -8.0689 -8.0689 -8.0573 -8.0573 -8.0556 -8.0556 -8.0071 -8.0071 -8.0005 -8.0005 -7.9651 -7.9651 -7.9582 -7.9582 -7.9291 -7.9291 -7.9281 -7.9281 -5.7857 -5.7857 -5.7367 -5.7367 -4.6625 -4.6625 -4.4971 -4.4971 -3.8614 -3.8614 -3.8056 -3.8056 -3.7801 -3.7801 -3.7325 -3.7325 -1.2472 -1.2472 -1.0636 -1.0636 -0.7623 -0.7623 -0.7102 -0.7102 1.6469 1.6469 1.8186 1.8186 1.9540 1.9540 2.0314 2.0314 2.0883 2.0883 2.1696 2.1696 2.3246 2.3246 2.3609 2.3609 2.4099 2.4099 2.6103 2.6103 2.6425 2.6425 2.7439 2.7439 2.7899 2.7899 2.8027 2.8027 2.8413 2.8413 2.8596 2.8596 3.1620 3.1620 3.2026 3.2026 3.2174 3.2174 3.2838 3.2838 3.3663 3.3663 3.3961 3.3961 3.4556 3.4556 3.6142 3.6142 3.7899 3.7899 3.9671 3.9671 4.0400 4.0400 4.0468 4.0468 4.3622 4.3622 4.4965 4.4965 4.8114 4.8114 5.1076 5.1076 5.5732 5.5732 5.8023 5.8023 6.0451 6.0451 6.2371 6.2371 9.4016 9.4016 9.7106 9.7106 10.2289 10.2289 10.5071 10.5071 11.1226 11.1226 11.3017 11.3017 11.4425 11.4425 11.5909 11.5909 12.0321 12.0321 12.2374 12.2374 12.5479 12.5479 12.6324 12.6324 12.9613 12.9613 13.0858 13.0858 13.5116 13.5117 13.6709 13.6709 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 14576 PWs) bands (ev): -19.2214 -19.2214 -19.1288 -19.1288 -16.0296 -16.0296 -15.9551 -15.9551 -15.9031 -15.9031 -15.8571 -15.8571 -15.8408 -15.8408 -15.8398 -15.8398 -15.7388 -15.7388 -15.7250 -15.7250 -15.0405 -15.0405 -14.9991 -14.9991 -10.6300 -10.6300 -10.6221 -10.6221 -10.6034 -10.6034 -10.5878 -10.5878 -10.5620 -10.5620 -10.5310 -10.5310 -10.5070 -10.5070 -10.5011 -10.5011 -8.0909 -8.0909 -8.0876 -8.0876 -8.0716 -8.0716 -8.0699 -8.0699 -8.0653 -8.0653 -8.0487 -8.0487 -8.0087 -8.0087 -7.9902 -7.9902 -7.9639 -7.9639 -7.9602 -7.9602 -7.9409 -7.9409 -7.9387 -7.9387 -5.8174 -5.8174 -5.7140 -5.7140 -4.7562 -4.7562 -4.4061 -4.4061 -3.9113 -3.9113 -3.8558 -3.8558 -3.7394 -3.7394 -3.7014 -3.7014 -1.4039 -1.4039 -1.3393 -1.3393 -0.4925 -0.4925 -0.4276 -0.4276 1.5871 1.5871 1.7202 1.7202 1.7614 1.7614 2.0270 2.0270 2.1853 2.1853 2.2011 2.2011 2.2719 2.2719 2.3279 2.3279 2.3645 2.3645 2.5887 2.5887 2.8059 2.8059 2.8378 2.8378 2.8993 2.8993 2.9267 2.9267 2.9405 2.9405 2.9906 2.9906 3.0283 3.0283 3.1316 3.1316 3.2786 3.2786 3.3296 3.3296 3.3557 3.3557 3.3762 3.3762 3.4925 3.4925 3.6541 3.6541 3.8244 3.8244 3.8918 3.8918 4.0398 4.0398 4.1530 4.1530 4.3125 4.3125 4.3878 4.3878 4.7636 4.7636 5.2791 5.2791 5.3816 5.3816 5.6565 5.6565 6.0013 6.0013 6.2648 6.2648 9.3481 9.3481 9.6311 9.6311 10.2274 10.2274 10.4404 10.4404 10.7918 10.7918 10.9246 10.9246 11.3738 11.3738 11.9616 11.9616 12.2338 12.2338 12.2638 12.2638 12.5080 12.5080 12.9063 12.9063 13.0343 13.0343 13.1741 13.1741 13.3235 13.3236 13.3756 13.3756 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2030 ( 14592 PWs) bands (ev): -19.2214 -19.2214 -19.1288 -19.1288 -16.0297 -16.0297 -15.9550 -15.9550 -15.9030 -15.9030 -15.8571 -15.8571 -15.8408 -15.8408 -15.8398 -15.8398 -15.7388 -15.7388 -15.7250 -15.7250 -15.0405 -15.0405 -14.9991 -14.9991 -10.6301 -10.6301 -10.6223 -10.6223 -10.6033 -10.6033 -10.5878 -10.5878 -10.5620 -10.5620 -10.5310 -10.5310 -10.5070 -10.5070 -10.5010 -10.5010 -8.0913 -8.0913 -8.0879 -8.0879 -8.0725 -8.0725 -8.0699 -8.0699 -8.0649 -8.0649 -8.0486 -8.0486 -8.0084 -8.0084 -7.9903 -7.9903 -7.9644 -7.9644 -7.9600 -7.9600 -7.9398 -7.9398 -7.9384 -7.9384 -5.8174 -5.8174 -5.7139 -5.7139 -4.7559 -4.7559 -4.4064 -4.4064 -3.9101 -3.9101 -3.8561 -3.8561 -3.7400 -3.7400 -3.7013 -3.7013 -1.4801 -1.4801 -1.2498 -1.2498 -0.5044 -0.5044 -0.4231 -0.4231 1.6241 1.6241 1.7165 1.7165 1.7959 1.7959 1.9635 1.9635 2.0602 2.0602 2.1658 2.1658 2.3229 2.3229 2.3629 2.3629 2.4200 2.4200 2.6015 2.6015 2.7964 2.7964 2.8342 2.8342 2.9007 2.9007 2.9252 2.9252 2.9391 2.9391 2.9920 2.9920 3.0254 3.0254 3.1391 3.1391 3.2901 3.2901 3.3319 3.3319 3.3515 3.3515 3.3764 3.3764 3.5629 3.5629 3.6883 3.6883 3.8137 3.8137 3.8656 3.8656 3.8901 3.8901 4.0895 4.0895 4.2728 4.2728 4.5621 4.5621 4.7432 4.7432 5.2599 5.2599 5.3903 5.3903 5.6613 5.6613 6.0311 6.0311 6.2642 6.2642 9.4511 9.4511 9.7640 9.7640 10.1975 10.1975 10.3334 10.3334 10.8601 10.8601 10.9367 10.9367 11.3975 11.3975 11.9309 11.9309 12.1147 12.1147 12.3403 12.3403 12.5095 12.5095 12.6750 12.6750 12.8370 12.8370 13.2346 13.2346 13.4354 13.4354 13.4963 13.4964 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 14603 PWs) bands (ev): -19.1907 -19.1907 -19.1553 -19.1553 -15.9821 -15.9821 -15.9566 -15.9566 -15.9221 -15.9221 -15.8958 -15.8958 -15.8261 -15.8261 -15.8203 -15.8203 -15.7563 -15.7563 -15.7493 -15.7493 -15.0254 -15.0254 -15.0101 -15.0101 -10.6331 -10.6331 -10.6159 -10.6159 -10.6051 -10.6051 -10.5951 -10.5951 -10.5534 -10.5534 -10.5325 -10.5325 -10.5078 -10.5078 -10.5038 -10.5038 -8.0984 -8.0984 -8.0857 -8.0857 -8.0720 -8.0720 -8.0619 -8.0619 -8.0574 -8.0574 -8.0460 -8.0460 -8.0137 -8.0137 -8.0014 -8.0014 -7.9782 -7.9782 -7.9525 -7.9525 -7.9427 -7.9427 -7.9324 -7.9324 -5.7739 -5.7739 -5.7333 -5.7333 -4.6340 -4.6340 -4.4983 -4.4983 -3.8538 -3.8538 -3.7866 -3.7866 -3.7708 -3.7708 -3.7113 -3.7113 -1.1237 -1.1237 -1.1082 -1.1082 -0.7802 -0.7802 -0.7569 -0.7569 1.6661 1.6661 1.8241 1.8241 1.9116 1.9116 1.9742 1.9742 2.0379 2.0379 2.0949 2.0949 2.2695 2.2695 2.3626 2.3626 2.3718 2.3718 2.5505 2.5505 2.6683 2.6683 2.6913 2.6913 2.7290 2.7290 2.7615 2.7615 2.9071 2.9071 2.9178 2.9178 3.0360 3.0360 3.1145 3.1145 3.2140 3.2140 3.2428 3.2428 3.3642 3.3642 3.3818 3.3818 3.5990 3.5990 3.6432 3.6432 3.8966 3.8966 3.9211 3.9211 3.9760 3.9760 4.0302 4.0302 4.3373 4.3373 4.3914 4.3914 5.0109 5.0109 5.2337 5.2337 5.6137 5.6137 5.8387 5.8387 6.0265 6.0265 6.2509 6.2509 9.5426 9.5426 9.8318 9.8318 10.2507 10.2507 10.3612 10.3612 11.0027 11.0027 11.1953 11.1953 11.6327 11.6327 11.8571 11.8571 12.0743 12.0743 12.2075 12.2075 12.6432 12.6432 12.7976 12.7976 12.9037 12.9037 13.0961 13.0961 13.5648 13.5648 13.6626 13.6626 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2030 ( 14594 PWs) bands (ev): -19.1907 -19.1907 -19.1553 -19.1553 -15.9822 -15.9822 -15.9565 -15.9565 -15.9221 -15.9221 -15.8959 -15.8959 -15.8261 -15.8261 -15.8203 -15.8203 -15.7563 -15.7563 -15.7493 -15.7493 -15.0254 -15.0254 -15.0101 -15.0101 -10.6332 -10.6332 -10.6161 -10.6161 -10.6050 -10.6050 -10.5951 -10.5951 -10.5534 -10.5534 -10.5325 -10.5325 -10.5077 -10.5077 -10.5037 -10.5037 -8.0987 -8.0987 -8.0861 -8.0861 -8.0722 -8.0722 -8.0622 -8.0622 -8.0571 -8.0571 -8.0460 -8.0460 -8.0137 -8.0137 -8.0015 -8.0015 -7.9782 -7.9782 -7.9529 -7.9529 -7.9415 -7.9415 -7.9319 -7.9319 -5.7739 -5.7739 -5.7332 -5.7332 -4.6334 -4.6334 -4.4980 -4.4980 -3.8536 -3.8536 -3.7873 -3.7873 -3.7714 -3.7714 -3.7119 -3.7119 -1.2129 -1.2129 -1.0063 -1.0063 -0.8207 -0.8207 -0.7138 -0.7138 1.6888 1.6888 1.8044 1.8044 1.8742 1.8742 1.9703 1.9703 2.0366 2.0366 2.1263 2.1263 2.2373 2.2373 2.3457 2.3457 2.3735 2.3735 2.5335 2.5335 2.6566 2.6566 2.6917 2.6917 2.7371 2.7371 2.8027 2.8027 2.9048 2.9048 2.9195 2.9195 3.0334 3.0334 3.1270 3.1270 3.2367 3.2367 3.2796 3.2796 3.3678 3.3678 3.4224 3.4224 3.5992 3.5992 3.6679 3.6679 3.7397 3.7397 3.8522 3.8522 3.9458 3.9458 3.9622 3.9622 4.4035 4.4035 4.5203 4.5203 5.0076 5.0076 5.2357 5.2357 5.6208 5.6208 5.8465 5.8465 6.0260 6.0260 6.2688 6.2688 9.5879 9.5879 9.8572 9.8572 10.2717 10.2717 10.3870 10.3870 11.0234 11.0234 11.1670 11.1670 11.6398 11.6398 11.8611 11.8611 12.0040 12.0040 12.1888 12.1888 12.6352 12.6352 12.7496 12.7496 12.9030 12.9030 13.1429 13.1429 13.6361 13.6361 13.7277 13.7278 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 14590 PWs) bands (ev): -19.1770 -19.1770 -19.1635 -19.1635 -15.9745 -15.9745 -15.9717 -15.9717 -15.9043 -15.9043 -15.8566 -15.8566 -15.8500 -15.8500 -15.7991 -15.7991 -15.7962 -15.7962 -15.7780 -15.7780 -15.0181 -15.0181 -15.0125 -15.0125 -10.6254 -10.6254 -10.6077 -10.6077 -10.5916 -10.5916 -10.5910 -10.5910 -10.5624 -10.5624 -10.5454 -10.5454 -10.5139 -10.5139 -10.5114 -10.5114 -8.0897 -8.0897 -8.0733 -8.0733 -8.0637 -8.0637 -8.0598 -8.0598 -8.0425 -8.0425 -8.0349 -8.0349 -8.0232 -8.0232 -8.0164 -8.0164 -7.9821 -7.9821 -7.9686 -7.9686 -7.9504 -7.9504 -7.9429 -7.9429 -5.7496 -5.7496 -5.7330 -5.7330 -4.5692 -4.5692 -4.5162 -4.5162 -3.8303 -3.8303 -3.8032 -3.8032 -3.7113 -3.7113 -3.6875 -3.6875 -1.0435 -1.0435 -0.9644 -0.9644 -0.9096 -0.9096 -0.8181 -0.8181 1.7382 1.7382 1.7927 1.7927 1.8198 1.8198 1.8983 1.8983 2.0401 2.0401 2.1551 2.1551 2.1972 2.1972 2.2602 2.2602 2.4530 2.4530 2.4839 2.4839 2.5676 2.5676 2.5778 2.5778 2.6441 2.6441 2.6810 2.6810 2.6881 2.6881 2.7048 2.7048 3.1024 3.1024 3.1355 3.1355 3.2013 3.2013 3.2347 3.2347 3.3985 3.3985 3.4475 3.4475 3.7122 3.7122 3.7415 3.7415 3.7982 3.7982 3.8521 3.8521 3.8566 3.8566 3.9235 3.9235 4.4335 4.4335 4.4947 4.4947 5.0813 5.0813 5.1868 5.1868 5.8590 5.8590 5.9267 5.9267 6.2101 6.2101 6.3847 6.3847 9.6400 9.6400 9.6916 9.6916 10.3019 10.3019 10.4268 10.4268 11.2555 11.2555 11.4260 11.4260 11.6859 11.6859 11.8874 11.8874 12.2585 12.2585 12.4149 12.4149 12.5776 12.5776 12.6601 12.6601 12.8725 12.8725 13.1240 13.1240 13.4437 13.4437 13.6061 13.6061 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2030 ( 14601 PWs) bands (ev): -19.1770 -19.1770 -19.1635 -19.1635 -15.9745 -15.9745 -15.9716 -15.9716 -15.9043 -15.9043 -15.8566 -15.8566 -15.8500 -15.8500 -15.7991 -15.7991 -15.7962 -15.7962 -15.7780 -15.7780 -15.0181 -15.0181 -15.0125 -15.0125 -10.6255 -10.6255 -10.6079 -10.6079 -10.5915 -10.5915 -10.5910 -10.5910 -10.5624 -10.5624 -10.5454 -10.5454 -10.5138 -10.5138 -10.5113 -10.5113 -8.0902 -8.0902 -8.0746 -8.0746 -8.0630 -8.0630 -8.0598 -8.0598 -8.0424 -8.0424 -8.0349 -8.0349 -8.0232 -8.0232 -8.0165 -8.0165 -7.9822 -7.9822 -7.9684 -7.9684 -7.9498 -7.9498 -7.9424 -7.9424 -5.7496 -5.7496 -5.7329 -5.7329 -4.5690 -4.5690 -4.5163 -4.5163 -3.8298 -3.8298 -3.8034 -3.8034 -3.7113 -3.7113 -3.6875 -3.6875 -1.1178 -1.1178 -0.9714 -0.9714 -0.8680 -0.8680 -0.7528 -0.7528 1.7280 1.7280 1.7760 1.7760 1.8061 1.8061 1.8553 1.8553 2.0234 2.0234 2.0962 2.0962 2.1402 2.1402 2.3416 2.3416 2.4113 2.4113 2.4594 2.4594 2.5234 2.5234 2.5981 2.5981 2.6516 2.6516 2.6762 2.6762 2.8297 2.8297 2.8455 2.8455 3.1007 3.1007 3.1426 3.1426 3.2007 3.2007 3.2382 3.2382 3.3895 3.3895 3.4448 3.4448 3.7205 3.7205 3.7410 3.7410 3.7874 3.7874 3.8099 3.8099 3.8371 3.8371 3.8421 3.8421 4.4591 4.4591 4.5130 4.5130 5.0830 5.0830 5.1794 5.1794 5.8735 5.8735 5.9401 5.9401 6.2136 6.2136 6.3879 6.3879 9.6724 9.6724 9.7132 9.7132 10.3771 10.3771 10.4812 10.4812 11.2185 11.2185 11.4074 11.4074 11.6490 11.6490 11.7853 11.7853 12.2167 12.2167 12.3760 12.3761 12.5906 12.5906 12.6741 12.6741 12.9307 12.9307 13.0919 13.0919 13.6626 13.6627 13.7891 13.7891 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 7.6117 ev ! total energy = -1221.24579159 Ry Harris-Foulkes estimate = -1221.24579159 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -602.76906237 Ry hartree contribution = 403.86971275 Ry xc contribution = -297.87393247 Ry ewald contribution = -724.47250950 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaPb2IF5.save init_run : 4.80s CPU 6.46s WALL ( 1 calls) electrons : 193.13s CPU 194.67s WALL ( 1 calls) Called by init_run: wfcinit : 4.12s CPU 4.21s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 168.75s CPU 169.83s WALL ( 11 calls) sum_band : 21.84s CPU 22.07s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.12s WALL ( 12 calls) newd : 2.36s CPU 2.40s WALL ( 12 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 276 calls) cegterg : 165.74s CPU 166.73s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.63s WALL ( 132 calls) addusdens : 1.62s CPU 1.64s WALL ( 11 calls) Called by *egterg: h_psi : 94.79s CPU 95.72s WALL ( 682 calls) s_psi : 8.63s CPU 8.65s WALL ( 682 calls) g_psi : 0.12s CPU 0.11s WALL ( 538 calls) cdiaghg : 49.06s CPU 49.13s WALL ( 670 calls) cegterg:over : 6.63s CPU 6.67s WALL ( 538 calls) cegterg:upda : 4.60s CPU 4.67s WALL ( 538 calls) cegterg:last : 1.82s CPU 1.82s WALL ( 132 calls) cdiaghg:chol : 2.03s CPU 2.00s WALL ( 670 calls) cdiaghg:inve : 1.58s CPU 1.60s WALL ( 670 calls) cdiaghg:para : 3.61s CPU 3.57s WALL ( 1340 calls) Called by h_psi: h_psi:vloc : 79.72s CPU 80.68s WALL ( 682 calls) h_psi:vnl : 14.84s CPU 14.85s WALL ( 682 calls) add_vuspsi : 7.55s CPU 7.47s WALL ( 682 calls) General routines calbec : 10.02s CPU 10.10s WALL ( 814 calls) fft : 0.35s CPU 0.38s WALL ( 356 calls) ffts : 0.06s CPU 0.06s WALL ( 92 calls) fftw : 91.48s CPU 92.58s WALL ( 318924 calls) interpolate : 0.14s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 59.65s CPU 60.32s WALL ( 319372 calls) PWSCF : 3m29.26s CPU 3m35.87s WALL This run was terminated on: 23:23:12 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=