Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23: 3: 7 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 44 28 7 3054 1520 217 Max 45 29 8 3062 1545 226 Sum 3181 2017 553 220243 110363 15899 bravais-lattice index = 14 lattice parameter (alat) = 11.2441 a.u. unit-cell volume = 2311.9413 (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)= 11.244059 celldm(2)= 1.000000 celldm(3)= 1.626326 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 1.626326 ) 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 0.614883 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) Br 7.00 79.90400 Br( 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 0.2049610), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2049610), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2049610), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2049610), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2049610), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2049610), 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: 220243 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 110363 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 402, 192) NL pseudopotentials 1.15 Mb ( 201, 374) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3062) G-vector shells 0.01 Mb ( 1464) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.71 Mb ( 402, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.19 Mb ( 374, 2, 192) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.96175, renormalised to 160.00000 Starting wfc are 188 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 8.6 secs per-process dynamical memory: 87.3 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 25.7 secs total energy = -1212.82995400 Ry Harris-Foulkes estimate = -1215.02762900 Ry estimated scf accuracy < 2.78599534 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 4.8 total cpu time spent up to now is 46.5 secs total energy = -1212.33274680 Ry Harris-Foulkes estimate = -1215.58792109 Ry estimated scf accuracy < 7.98912642 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 4.8 total cpu time spent up to now is 66.0 secs total energy = -1214.13509202 Ry Harris-Foulkes estimate = -1214.29307593 Ry estimated scf accuracy < 0.45925017 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 4.2 total cpu time spent up to now is 81.6 secs total energy = -1214.17088244 Ry Harris-Foulkes estimate = -1214.19672260 Ry estimated scf accuracy < 0.05553087 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 5.1 total cpu time spent up to now is 102.1 secs total energy = -1214.18463584 Ry Harris-Foulkes estimate = -1214.18629306 Ry estimated scf accuracy < 0.00465020 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-06, avg # of iterations = 7.1 total cpu time spent up to now is 121.9 secs total energy = -1214.18506981 Ry Harris-Foulkes estimate = -1214.18523065 Ry estimated scf accuracy < 0.00036818 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 2.9 total cpu time spent up to now is 138.0 secs total energy = -1214.18517089 Ry Harris-Foulkes estimate = -1214.18518926 Ry estimated scf accuracy < 0.00004578 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 2.1 total cpu time spent up to now is 151.8 secs total energy = -1214.18517980 Ry Harris-Foulkes estimate = -1214.18518055 Ry estimated scf accuracy < 0.00000355 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 2.1 total cpu time spent up to now is 167.3 secs total energy = -1214.18518048 Ry Harris-Foulkes estimate = -1214.18518045 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-11, avg # of iterations = 3.0 total cpu time spent up to now is 184.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13777 PWs) bands (ev): -19.1764 -19.1764 -19.0185 -19.0185 -16.0602 -16.0602 -15.9393 -15.9393 -15.8290 -15.8290 -15.8174 -15.8174 -15.8001 -15.8001 -15.7857 -15.7857 -15.6534 -15.6534 -15.6404 -15.6404 -15.1202 -15.1202 -15.0512 -15.0512 -10.5002 -10.5002 -10.4982 -10.4982 -10.4783 -10.4783 -10.4778 -10.4778 -10.4063 -10.4063 -10.4056 -10.4056 -10.3671 -10.3671 -10.3624 -10.3624 -7.9677 -7.9677 -7.9602 -7.9602 -7.9529 -7.9529 -7.9510 -7.9510 -7.9478 -7.9478 -7.9464 -7.9464 -7.8490 -7.8490 -7.8388 -7.8388 -7.8303 -7.8303 -7.8264 -7.8264 -7.8203 -7.8203 -7.8076 -7.8076 -6.7863 -6.7863 -6.5049 -6.5049 -5.7987 -5.7987 -5.6130 -5.6130 -3.9100 -3.9100 -3.8919 -3.8919 -3.6305 -3.6305 -3.6031 -3.6031 -1.5584 -1.5584 -1.4896 -1.4896 -0.1578 -0.1578 -0.1001 -0.1001 1.5948 1.5948 1.6632 1.6632 1.7277 1.7277 1.8858 1.8858 2.0877 2.0877 2.4029 2.4029 2.4966 2.4966 2.5107 2.5107 2.5315 2.5315 2.6904 2.6904 2.7439 2.7439 2.7622 2.7622 3.0600 3.0600 3.1373 3.1373 3.1971 3.1971 3.2327 3.2327 3.2743 3.2743 3.3572 3.3572 3.3574 3.3574 3.4331 3.4331 3.5633 3.5633 3.6103 3.6103 3.6835 3.6835 3.8016 3.8016 3.8047 3.8047 3.8074 3.8074 3.9087 3.9087 3.9955 3.9955 4.4697 4.4697 4.4844 4.4844 4.6236 4.6236 4.7264 4.7264 5.2564 5.2564 5.4239 5.4239 5.6405 5.6405 5.9017 5.9017 9.0083 9.0083 9.4778 9.4778 10.6478 10.6478 10.8788 10.8788 11.0925 11.0925 11.4346 11.4346 11.8826 11.8826 12.0549 12.0549 12.2145 12.2145 12.4233 12.4233 12.7038 12.7038 13.0587 13.0587 13.4402 13.4402 13.5547 13.5547 13.6573 13.6573 13.9006 13.9006 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 0.2050 ( 13793 PWs) bands (ev): -19.1764 -19.1764 -19.0185 -19.0185 -16.0605 -16.0605 -15.9390 -15.9390 -15.8290 -15.8290 -15.8174 -15.8174 -15.8001 -15.8001 -15.7858 -15.7858 -15.6533 -15.6533 -15.6404 -15.6404 -15.1201 -15.1201 -15.0513 -15.0513 -10.5024 -10.5024 -10.4964 -10.4964 -10.4789 -10.4789 -10.4772 -10.4772 -10.4066 -10.4066 -10.4052 -10.4052 -10.3668 -10.3668 -10.3625 -10.3625 -7.9687 -7.9687 -7.9652 -7.9652 -7.9544 -7.9544 -7.9478 -7.9478 -7.9470 -7.9470 -7.9448 -7.9448 -7.8486 -7.8486 -7.8396 -7.8396 -7.8301 -7.8301 -7.8263 -7.8263 -7.8186 -7.8186 -7.8072 -7.8072 -6.7865 -6.7865 -6.5050 -6.5050 -5.7985 -5.7985 -5.6128 -5.6128 -3.9099 -3.9099 -3.8914 -3.8914 -3.6304 -3.6304 -3.6027 -3.6027 -1.6471 -1.6471 -1.3868 -1.3868 -0.1903 -0.1903 -0.0747 -0.0747 1.5749 1.5749 1.6812 1.6812 1.7128 1.7128 1.8989 1.8989 2.0569 2.0569 2.3155 2.3155 2.4091 2.4091 2.5967 2.5967 2.6331 2.6331 2.6990 2.6990 2.7455 2.7455 2.8073 2.8073 3.0585 3.0585 3.1370 3.1370 3.1987 3.1987 3.2327 3.2327 3.2726 3.2726 3.3220 3.3220 3.3563 3.3563 3.3579 3.3579 3.5638 3.5638 3.6098 3.6098 3.6994 3.6994 3.8223 3.8223 3.8655 3.8655 3.8721 3.8721 3.9827 3.9827 3.9881 3.9881 4.3332 4.3332 4.4291 4.4291 4.6171 4.6171 4.7782 4.7782 5.2295 5.2295 5.4155 5.4155 5.6361 5.6361 5.8312 5.8312 9.2931 9.2931 9.6315 9.6315 10.6652 10.6652 10.8435 10.8435 10.9627 10.9627 11.5013 11.5013 11.8694 11.8694 11.9232 11.9232 12.1339 12.1339 12.4569 12.4569 12.6139 12.6139 12.9174 12.9174 13.0719 13.0719 13.6056 13.6056 13.8450 13.8450 13.8614 13.8614 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 ( 13825 PWs) bands (ev): -19.1601 -19.1601 -19.0321 -19.0321 -16.0363 -16.0363 -15.9341 -15.9341 -15.8421 -15.8421 -15.8202 -15.8202 -15.8122 -15.8122 -15.7851 -15.7851 -15.6622 -15.6622 -15.6489 -15.6489 -15.1104 -15.1104 -15.0565 -15.0565 -10.5055 -10.5055 -10.4969 -10.4969 -10.4908 -10.4908 -10.4699 -10.4699 -10.4137 -10.4137 -10.3908 -10.3908 -10.3701 -10.3701 -10.3601 -10.3601 -7.9759 -7.9759 -7.9635 -7.9635 -7.9560 -7.9560 -7.9511 -7.9511 -7.9460 -7.9460 -7.9380 -7.9380 -7.8653 -7.8653 -7.8498 -7.8498 -7.8284 -7.8284 -7.8211 -7.8211 -7.8087 -7.8087 -7.8014 -7.8014 -6.7539 -6.7539 -6.5256 -6.5256 -5.7728 -5.7728 -5.6215 -5.6215 -3.8708 -3.8708 -3.8519 -3.8519 -3.6412 -3.6412 -3.6158 -3.6158 -1.4295 -1.4295 -1.3926 -1.3926 -0.3517 -0.3517 -0.2341 -0.2341 1.5617 1.5617 1.7752 1.7752 1.8024 1.8024 1.9603 1.9603 2.1606 2.1606 2.2390 2.2390 2.3911 2.3911 2.5026 2.5026 2.5045 2.5045 2.6921 2.6921 2.8013 2.8013 2.8196 2.8196 2.9693 2.9693 3.1087 3.1087 3.1139 3.1139 3.1565 3.1565 3.1810 3.1810 3.2404 3.2404 3.2970 3.2970 3.3549 3.3549 3.4570 3.4570 3.5441 3.5441 3.5489 3.5489 3.6001 3.6001 3.9122 3.9122 3.9722 3.9722 4.0519 4.0519 4.1313 4.1313 4.4573 4.4573 4.5759 4.5759 4.6581 4.6581 5.0253 5.0253 5.2395 5.2395 5.4101 5.4101 5.6586 5.6586 5.8552 5.8552 9.2852 9.2852 9.6719 9.6719 10.5422 10.5422 10.9599 10.9599 10.9933 10.9933 11.4554 11.4554 11.8341 11.8341 12.1855 12.1855 12.2195 12.2195 12.5241 12.5241 12.6242 12.6242 12.9918 12.9918 13.1008 13.1008 13.5222 13.5223 13.6605 13.6605 13.9399 13.9399 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 0.2050 ( 13806 PWs) bands (ev): -19.1601 -19.1601 -19.0321 -19.0321 -16.0366 -16.0366 -15.9338 -15.9338 -15.8421 -15.8421 -15.8203 -15.8203 -15.8122 -15.8122 -15.7851 -15.7851 -15.6621 -15.6621 -15.6490 -15.6490 -15.1103 -15.1103 -15.0565 -15.0565 -10.5061 -10.5061 -10.4969 -10.4969 -10.4906 -10.4906 -10.4699 -10.4699 -10.4138 -10.4138 -10.3909 -10.3909 -10.3698 -10.3698 -10.3600 -10.3600 -7.9778 -7.9778 -7.9633 -7.9633 -7.9567 -7.9567 -7.9507 -7.9507 -7.9466 -7.9466 -7.9371 -7.9371 -7.8649 -7.8649 -7.8501 -7.8501 -7.8279 -7.8279 -7.8214 -7.8214 -7.8079 -7.8079 -7.8003 -7.8003 -6.7539 -6.7539 -6.5256 -6.5256 -5.7727 -5.7727 -5.6215 -5.6215 -3.8707 -3.8707 -3.8517 -3.8517 -3.6412 -3.6412 -3.6159 -3.6159 -1.5313 -1.5313 -1.2755 -1.2755 -0.3265 -0.3265 -0.2670 -0.2670 1.5829 1.5829 1.7658 1.7658 1.7943 1.7943 1.9547 1.9547 2.1227 2.1227 2.1564 2.1564 2.4147 2.4147 2.4965 2.4965 2.5944 2.5944 2.6955 2.6955 2.7942 2.7942 2.8153 2.8153 2.9658 2.9658 3.1098 3.1098 3.1175 3.1175 3.1757 3.1757 3.1929 3.1929 3.2405 3.2405 3.2972 3.2972 3.3566 3.3566 3.5255 3.5255 3.5429 3.5429 3.5525 3.5525 3.6427 3.6427 3.8856 3.8856 3.9493 3.9493 3.9704 3.9704 4.1500 4.1500 4.2974 4.2974 4.5669 4.5669 4.7912 4.7912 5.0047 5.0047 5.2363 5.2363 5.4127 5.4127 5.6702 5.6702 5.8328 5.8328 9.5244 9.5244 9.7713 9.7713 10.4634 10.4634 10.8351 10.8351 11.1471 11.1471 11.4421 11.4421 11.8373 11.8373 12.0369 12.0369 12.2902 12.2902 12.4150 12.4150 12.6992 12.6992 12.8219 12.8219 13.0270 13.0270 13.3377 13.3377 13.7613 13.7613 13.9639 13.9639 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 ( 13828 PWs) bands (ev): -19.1184 -19.1184 -19.0694 -19.0694 -15.9734 -15.9734 -15.9204 -15.9204 -15.8832 -15.8832 -15.8778 -15.8778 -15.7901 -15.7901 -15.7774 -15.7774 -15.6756 -15.6756 -15.6680 -15.6680 -15.0898 -15.0898 -15.0703 -15.0703 -10.5087 -10.5087 -10.5036 -10.5036 -10.4903 -10.4903 -10.4791 -10.4791 -10.4014 -10.4014 -10.3889 -10.3889 -10.3673 -10.3673 -10.3617 -10.3617 -7.9822 -7.9822 -7.9738 -7.9738 -7.9568 -7.9568 -7.9532 -7.9532 -7.9380 -7.9380 -7.9350 -7.9350 -7.8732 -7.8732 -7.8643 -7.8643 -7.8294 -7.8294 -7.8230 -7.8230 -7.7947 -7.7947 -7.7918 -7.7918 -6.6741 -6.6741 -6.5865 -6.5865 -5.7125 -5.7125 -5.6540 -5.6540 -3.7923 -3.7923 -3.7427 -3.7427 -3.7028 -3.7028 -3.6498 -3.6498 -1.1317 -1.1317 -1.0724 -1.0724 -0.7495 -0.7495 -0.6112 -0.6112 1.6244 1.6244 1.8715 1.8715 1.9967 1.9967 2.1036 2.1036 2.1324 2.1324 2.1783 2.1783 2.3651 2.3651 2.3925 2.3925 2.4964 2.4964 2.6610 2.6610 2.6870 2.6870 2.7920 2.7920 2.8732 2.8732 2.8855 2.8855 2.9159 2.9159 2.9334 2.9334 3.0580 3.0580 3.0790 3.0790 3.3354 3.3354 3.3997 3.3997 3.4789 3.4789 3.5099 3.5099 3.5156 3.5156 3.5942 3.5942 4.0197 4.0197 4.0362 4.0362 4.0553 4.0553 4.1068 4.1068 4.4741 4.4741 4.5402 4.5402 4.8039 4.8039 5.0487 5.0487 5.3899 5.3899 5.5731 5.5731 5.8173 5.8173 5.9207 5.9207 9.6377 9.6377 9.7606 9.7606 10.5708 10.5708 10.6720 10.6720 11.4733 11.4733 11.5037 11.5037 11.8280 11.8280 12.0440 12.0440 12.1053 12.1053 12.4339 12.4339 12.7630 12.7630 13.1738 13.1738 13.2106 13.2106 13.4142 13.4143 13.5607 13.5607 13.8179 13.8179 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 0.2050 ( 13812 PWs) bands (ev): -19.1184 -19.1184 -19.0694 -19.0694 -15.9736 -15.9736 -15.9203 -15.9203 -15.8832 -15.8832 -15.8777 -15.8777 -15.7901 -15.7901 -15.7774 -15.7774 -15.6756 -15.6756 -15.6680 -15.6680 -15.0898 -15.0898 -15.0703 -15.0703 -10.5089 -10.5089 -10.5039 -10.5039 -10.4902 -10.4902 -10.4791 -10.4791 -10.4015 -10.4015 -10.3891 -10.3891 -10.3670 -10.3670 -10.3615 -10.3615 -7.9830 -7.9830 -7.9741 -7.9741 -7.9567 -7.9567 -7.9530 -7.9530 -7.9385 -7.9385 -7.9349 -7.9349 -7.8732 -7.8732 -7.8648 -7.8648 -7.8292 -7.8292 -7.8232 -7.8232 -7.7937 -7.7937 -7.7907 -7.7907 -6.6738 -6.6738 -6.5863 -6.5863 -5.7126 -5.7126 -5.6542 -5.6542 -3.7923 -3.7923 -3.7430 -3.7430 -3.7030 -3.7030 -3.6503 -3.6503 -1.2113 -1.2113 -0.9779 -0.9779 -0.7599 -0.7599 -0.5969 -0.5969 1.6388 1.6388 1.8063 1.8063 1.9893 1.9893 2.0820 2.0820 2.1453 2.1453 2.2146 2.2146 2.3659 2.3659 2.4194 2.4194 2.4794 2.4794 2.6485 2.6485 2.6730 2.6730 2.7857 2.7857 2.8365 2.8365 2.8469 2.8469 2.9167 2.9167 2.9290 2.9290 3.1652 3.1652 3.2025 3.2025 3.3341 3.3341 3.3990 3.3990 3.4784 3.4784 3.5082 3.5082 3.5168 3.5168 3.6153 3.6153 3.8174 3.8174 3.9568 3.9568 4.0412 4.0412 4.0479 4.0479 4.5055 4.5055 4.6635 4.6635 4.8308 4.8308 5.0560 5.0560 5.4125 5.4125 5.5746 5.5746 5.8127 5.8127 5.9368 5.9368 9.6924 9.6924 9.8941 9.8941 10.5550 10.5550 10.6387 10.6387 11.4807 11.4807 11.5406 11.5406 11.8265 11.8265 11.9798 11.9798 12.1177 12.1177 12.4280 12.4280 12.7497 12.7497 12.9628 12.9628 13.2545 13.2545 13.3810 13.3810 13.5410 13.5410 13.9200 13.9200 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 ( 13824 PWs) bands (ev): -19.1463 -19.1463 -19.0426 -19.0426 -16.0140 -16.0140 -15.9328 -15.9328 -15.8636 -15.8636 -15.8184 -15.8184 -15.7974 -15.7974 -15.7945 -15.7945 -15.6749 -15.6749 -15.6629 -15.6629 -15.1017 -15.1017 -15.0596 -15.0596 -10.5066 -10.5066 -10.5021 -10.5021 -10.4842 -10.4842 -10.4684 -10.4684 -10.4175 -10.4175 -10.3896 -10.3896 -10.3687 -10.3687 -10.3625 -10.3625 -7.9730 -7.9730 -7.9695 -7.9695 -7.9548 -7.9548 -7.9501 -7.9501 -7.9468 -7.9468 -7.9308 -7.9308 -7.8735 -7.8735 -7.8529 -7.8529 -7.8256 -7.8256 -7.8232 -7.8232 -7.8065 -7.8065 -7.8041 -7.8041 -6.7260 -6.7260 -6.5409 -6.5409 -5.7503 -5.7503 -5.6266 -5.6266 -3.8501 -3.8501 -3.8015 -3.8015 -3.6602 -3.6602 -3.6087 -3.6087 -1.3221 -1.3221 -1.3049 -1.3049 -0.4888 -0.4888 -0.3309 -0.3309 1.6290 1.6290 1.7610 1.7610 1.8005 1.8005 2.0476 2.0476 2.2137 2.2137 2.2286 2.2286 2.3075 2.3075 2.3582 2.3582 2.4076 2.4076 2.6080 2.6080 2.8443 2.8443 2.8811 2.8811 2.9504 2.9504 3.0012 3.0012 3.0426 3.0426 3.0684 3.0684 3.1196 3.1196 3.1898 3.1898 3.3420 3.3420 3.3962 3.3962 3.4601 3.4601 3.5007 3.5007 3.5611 3.5611 3.6259 3.6259 3.8094 3.8094 3.8792 3.8792 4.0360 4.0360 4.1446 4.1446 4.4698 4.4698 4.6558 4.6558 4.8170 4.8170 5.2035 5.2035 5.3335 5.3335 5.4020 5.4020 5.6794 5.6794 5.8030 5.8030 9.5086 9.5086 9.8332 9.8332 10.5086 10.5086 10.6934 10.6934 11.1992 11.1992 11.2999 11.2999 11.7650 11.7650 12.2487 12.2487 12.3743 12.3743 12.4522 12.4522 12.8566 12.8566 13.1220 13.1220 13.1230 13.1230 13.5408 13.5408 13.5966 13.5967 13.7343 13.7343 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 0.2050 ( 13815 PWs) bands (ev): -19.1463 -19.1463 -19.0426 -19.0426 -16.0142 -16.0142 -15.9326 -15.9326 -15.8636 -15.8636 -15.8185 -15.8185 -15.7974 -15.7974 -15.7945 -15.7945 -15.6749 -15.6749 -15.6629 -15.6629 -15.1017 -15.1017 -15.0596 -15.0596 -10.5069 -10.5069 -10.5023 -10.5023 -10.4840 -10.4840 -10.4684 -10.4684 -10.4175 -10.4175 -10.3896 -10.3896 -10.3685 -10.3685 -10.3623 -10.3623 -7.9749 -7.9749 -7.9693 -7.9693 -7.9558 -7.9558 -7.9489 -7.9489 -7.9476 -7.9476 -7.9304 -7.9304 -7.8731 -7.8731 -7.8531 -7.8531 -7.8268 -7.8268 -7.8222 -7.8222 -7.8054 -7.8054 -7.8032 -7.8032 -6.7259 -6.7259 -6.5408 -6.5408 -5.7502 -5.7502 -5.6267 -5.6267 -3.8498 -3.8498 -3.8015 -3.8015 -3.6606 -3.6606 -3.6088 -3.6088 -1.4350 -1.4350 -1.1754 -1.1754 -0.4652 -0.4652 -0.3605 -0.3605 1.6478 1.6478 1.7561 1.7561 1.8208 1.8208 2.0031 2.0031 2.0674 2.0674 2.1938 2.1938 2.3333 2.3333 2.4174 2.4174 2.4884 2.4884 2.6381 2.6381 2.8362 2.8362 2.8790 2.8790 2.9502 2.9502 3.0016 3.0016 3.0415 3.0415 3.0733 3.0733 3.1172 3.1172 3.1989 3.1989 3.3219 3.3219 3.4124 3.4124 3.4596 3.4596 3.5020 3.5020 3.6142 3.6142 3.7042 3.7042 3.8244 3.8244 3.8709 3.8709 3.8819 3.8819 4.0783 4.0783 4.3930 4.3930 4.7706 4.7706 4.8265 4.8265 5.1803 5.1803 5.3414 5.3414 5.4027 5.4027 5.7040 5.7040 5.7919 5.7919 9.6897 9.6897 9.9213 9.9213 10.4589 10.4589 10.6239 10.6239 11.1983 11.1983 11.4411 11.4411 11.7254 11.7254 12.2410 12.2410 12.3145 12.3145 12.5098 12.5098 12.7950 12.7950 12.9213 12.9213 13.0354 13.0354 13.4298 13.4298 13.6905 13.6905 13.8906 13.8906 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 ( 13784 PWs) bands (ev): -19.1116 -19.1116 -19.0718 -19.0718 -15.9580 -15.9580 -15.9289 -15.9289 -15.8903 -15.8903 -15.8647 -15.8647 -15.7819 -15.7819 -15.7742 -15.7742 -15.6974 -15.6974 -15.6904 -15.6904 -15.0842 -15.0842 -15.0689 -15.0689 -10.5110 -10.5110 -10.4944 -10.4944 -10.4844 -10.4844 -10.4747 -10.4747 -10.4119 -10.4119 -10.3903 -10.3903 -10.3701 -10.3701 -10.3655 -10.3655 -7.9800 -7.9800 -7.9693 -7.9693 -7.9553 -7.9553 -7.9452 -7.9452 -7.9366 -7.9366 -7.9269 -7.9269 -7.8778 -7.8778 -7.8642 -7.8642 -7.8432 -7.8432 -7.8170 -7.8170 -7.8065 -7.8065 -7.7985 -7.7985 -6.6588 -6.6588 -6.5876 -6.5876 -5.6989 -5.6989 -5.6501 -5.6501 -3.7889 -3.7889 -3.7143 -3.7143 -3.6973 -3.6973 -3.6221 -3.6221 -1.0986 -1.0986 -1.0033 -1.0033 -0.7927 -0.7927 -0.6204 -0.6204 1.7058 1.7058 1.8590 1.8590 1.9488 1.9488 2.0153 2.0153 2.0744 2.0744 2.1247 2.1247 2.3154 2.3154 2.4079 2.4079 2.4129 2.4129 2.5521 2.5521 2.7169 2.7169 2.7347 2.7347 2.7773 2.7773 2.8313 2.8313 2.9761 2.9761 2.9879 2.9879 3.0970 3.0970 3.1531 3.1531 3.2798 3.2798 3.3392 3.3392 3.4390 3.4390 3.4626 3.4626 3.6301 3.6301 3.6526 3.6526 3.8959 3.8959 3.9196 3.9196 3.9676 3.9676 4.0373 4.0373 4.5239 4.5239 4.6338 4.6338 5.0418 5.0418 5.2572 5.2572 5.3687 5.3687 5.5629 5.5629 5.8366 5.8366 5.9047 5.9047 9.7669 9.7669 9.9661 9.9661 10.3220 10.3220 10.4774 10.4774 11.3057 11.3057 11.5719 11.5719 12.0089 12.0089 12.1347 12.1347 12.2594 12.2594 12.6158 12.6158 12.8238 12.8238 13.1818 13.1818 13.3133 13.3133 13.3814 13.3814 13.6133 13.6133 13.8247 13.8247 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 0.2050 ( 13807 PWs) bands (ev): -19.1116 -19.1116 -19.0718 -19.0718 -15.9581 -15.9581 -15.9288 -15.9288 -15.8902 -15.8902 -15.8647 -15.8647 -15.7819 -15.7819 -15.7742 -15.7742 -15.6974 -15.6974 -15.6904 -15.6904 -15.0842 -15.0842 -15.0689 -15.0689 -10.5112 -10.5112 -10.4948 -10.4948 -10.4842 -10.4842 -10.4748 -10.4748 -10.4119 -10.4119 -10.3904 -10.3904 -10.3699 -10.3699 -10.3654 -10.3654 -7.9807 -7.9807 -7.9703 -7.9703 -7.9553 -7.9553 -7.9449 -7.9449 -7.9367 -7.9367 -7.9269 -7.9269 -7.8778 -7.8778 -7.8645 -7.8645 -7.8432 -7.8432 -7.8170 -7.8170 -7.8053 -7.8053 -7.7976 -7.7976 -6.6586 -6.6586 -6.5875 -6.5875 -5.6990 -5.6990 -5.6503 -5.6503 -3.7888 -3.7888 -3.7146 -3.7146 -3.6974 -3.6974 -3.6224 -3.6224 -1.1726 -1.1726 -0.9130 -0.9130 -0.8109 -0.8109 -0.5962 -0.5962 1.6968 1.6968 1.8159 1.8159 1.9107 1.9107 2.0057 2.0057 2.0822 2.0822 2.1792 2.1792 2.2941 2.2941 2.3860 2.3860 2.4124 2.4124 2.5548 2.5548 2.7149 2.7149 2.7405 2.7405 2.7947 2.7947 2.8594 2.8594 2.9719 2.9719 2.9881 2.9881 3.1091 3.1091 3.1834 3.1834 3.3129 3.3129 3.3586 3.3586 3.4353 3.4353 3.4793 3.4793 3.6438 3.6438 3.6808 3.6808 3.7706 3.7706 3.8629 3.8629 3.9406 3.9406 3.9609 3.9609 4.5631 4.5631 4.7280 4.7280 5.0433 5.0433 5.2568 5.2568 5.3763 5.3763 5.5605 5.5605 5.8280 5.8280 5.9188 5.9188 9.8131 9.8131 10.0483 10.0483 10.3623 10.3623 10.5022 10.5022 11.3144 11.3144 11.5056 11.5056 12.0198 12.0198 12.1700 12.1700 12.2771 12.2771 12.5671 12.5671 12.8191 12.8191 13.0448 13.0448 13.1978 13.1978 13.3604 13.3604 13.7520 13.7521 13.9233 13.9233 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 ( 13828 PWs) bands (ev): -19.0958 -19.0958 -19.0806 -19.0806 -15.9442 -15.9442 -15.9418 -15.9418 -15.8728 -15.8728 -15.8209 -15.8209 -15.8086 -15.8086 -15.7508 -15.7508 -15.7504 -15.7504 -15.7276 -15.7276 -15.0741 -15.0741 -15.0685 -15.0685 -10.5050 -10.5050 -10.4893 -10.4893 -10.4725 -10.4725 -10.4697 -10.4697 -10.4183 -10.4183 -10.4016 -10.4016 -10.3756 -10.3756 -10.3725 -10.3725 -7.9752 -7.9752 -7.9607 -7.9607 -7.9487 -7.9487 -7.9401 -7.9401 -7.9244 -7.9244 -7.9165 -7.9165 -7.8827 -7.8827 -7.8762 -7.8762 -7.8459 -7.8459 -7.8311 -7.8311 -7.8175 -7.8175 -7.8100 -7.8100 -6.6254 -6.6254 -6.5980 -6.5980 -5.6708 -5.6708 -5.6505 -5.6505 -3.7655 -3.7655 -3.7351 -3.7351 -3.6222 -3.6222 -3.5920 -3.5920 -1.0141 -1.0141 -0.8995 -0.8995 -0.8380 -0.8380 -0.6853 -0.6853 1.7860 1.7860 1.8304 1.8304 1.8500 1.8500 1.9279 1.9279 2.0836 2.0836 2.2006 2.2006 2.2474 2.2474 2.3010 2.3010 2.4880 2.4880 2.5224 2.5224 2.5976 2.5976 2.6156 2.6156 2.7038 2.7038 2.7341 2.7341 2.7590 2.7590 2.7705 2.7705 3.1671 3.1671 3.1952 3.1952 3.2907 3.2907 3.3227 3.3227 3.4587 3.4587 3.5038 3.5038 3.7184 3.7184 3.7515 3.7515 3.7750 3.7750 3.8334 3.8334 3.8617 3.8617 3.9307 3.9307 4.6582 4.6582 4.7588 4.7588 5.1109 5.1109 5.2381 5.2381 5.5879 5.5879 5.6955 5.6955 5.9511 5.9511 5.9625 5.9625 9.6983 9.6983 9.7506 9.7506 10.3900 10.3900 10.4681 10.4681 11.5438 11.5438 11.7633 11.7633 11.8876 11.8876 12.1302 12.1302 12.5988 12.5988 12.8184 12.8184 13.0471 13.0471 13.1191 13.1191 13.1526 13.1526 13.3915 13.3915 13.7020 13.7020 13.9213 13.9213 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 0.2050 ( 13786 PWs) bands (ev): -19.0958 -19.0958 -19.0806 -19.0806 -15.9441 -15.9441 -15.9417 -15.9417 -15.8729 -15.8729 -15.8210 -15.8210 -15.8086 -15.8086 -15.7509 -15.7509 -15.7503 -15.7503 -15.7276 -15.7276 -15.0741 -15.0741 -15.0685 -15.0685 -10.5052 -10.5052 -10.4896 -10.4896 -10.4724 -10.4724 -10.4697 -10.4697 -10.4183 -10.4183 -10.4016 -10.4016 -10.3755 -10.3755 -10.3724 -10.3724 -7.9761 -7.9761 -7.9629 -7.9629 -7.9474 -7.9474 -7.9398 -7.9398 -7.9242 -7.9242 -7.9165 -7.9165 -7.8826 -7.8826 -7.8761 -7.8761 -7.8465 -7.8465 -7.8303 -7.8303 -7.8168 -7.8168 -7.8092 -7.8092 -6.6253 -6.6253 -6.5979 -6.5979 -5.6708 -5.6708 -5.6506 -5.6506 -3.7651 -3.7651 -3.7351 -3.7351 -3.6222 -3.6222 -3.5920 -3.5920 -1.0723 -1.0723 -0.9367 -0.9367 -0.7625 -0.7625 -0.6357 -0.6357 1.7716 1.7716 1.8080 1.8080 1.8382 1.8382 1.8961 1.8961 2.0541 2.0541 2.1208 2.1208 2.1984 2.1984 2.3673 2.3673 2.4516 2.4516 2.5048 2.5048 2.5671 2.5671 2.6523 2.6523 2.7160 2.7160 2.7562 2.7562 2.8921 2.8921 2.8984 2.8984 3.1657 3.1657 3.2042 3.2042 3.2915 3.2915 3.3276 3.3276 3.4315 3.4315 3.4895 3.4895 3.7326 3.7326 3.7569 3.7569 3.7704 3.7704 3.8098 3.8098 3.8256 3.8256 3.8532 3.8532 4.6759 4.6759 4.7729 4.7729 5.1119 5.1119 5.2259 5.2259 5.5876 5.5876 5.6952 5.6952 5.9561 5.9561 5.9724 5.9724 9.7389 9.7389 9.7888 9.7888 10.4669 10.4669 10.5480 10.5480 11.4967 11.4967 11.7282 11.7282 11.8329 11.8329 12.0950 12.0950 12.6766 12.6766 12.8309 12.8309 12.9728 12.9728 13.0387 13.0388 13.0814 13.0814 13.2559 13.2559 14.0511 14.0511 14.1269 14.1273 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 7.8998 ev ! total energy = -1214.18518052 Ry Harris-Foulkes estimate = -1214.18518052 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -524.26809334 Ry hartree contribution = 365.17277948 Ry xc contribution = -283.74659465 Ry ewald contribution = -771.34327200 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaPb2BrF5.save init_run : 4.56s CPU 4.72s WALL ( 1 calls) electrons : 174.90s CPU 176.27s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 3.96s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 153.92s CPU 155.05s WALL ( 10 calls) sum_band : 19.26s CPU 19.46s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 1.57s CPU 1.62s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.17s WALL ( 252 calls) cegterg : 151.65s CPU 152.70s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.20s WALL ( 120 calls) addusdens : 1.04s CPU 1.05s WALL ( 10 calls) Called by *egterg: h_psi : 87.52s CPU 88.44s WALL ( 630 calls) s_psi : 6.57s CPU 6.58s WALL ( 630 calls) g_psi : 0.10s CPU 0.10s WALL ( 498 calls) cdiaghg : 45.12s CPU 45.23s WALL ( 618 calls) cegterg:over : 6.32s CPU 6.40s WALL ( 498 calls) cegterg:upda : 3.99s CPU 4.05s WALL ( 498 calls) cegterg:last : 1.82s CPU 1.79s WALL ( 120 calls) cdiaghg:chol : 1.98s CPU 1.99s WALL ( 618 calls) cdiaghg:inve : 1.61s CPU 1.70s WALL ( 618 calls) cdiaghg:para : 3.47s CPU 3.41s WALL ( 1236 calls) Called by h_psi: h_psi:vloc : 75.48s CPU 76.36s WALL ( 630 calls) h_psi:vnl : 11.91s CPU 11.94s WALL ( 630 calls) add_vuspsi : 5.76s CPU 5.74s WALL ( 630 calls) General routines calbec : 8.50s CPU 8.51s WALL ( 750 calls) fft : 0.35s CPU 0.33s WALL ( 325 calls) ffts : 0.05s CPU 0.08s WALL ( 84 calls) fftw : 86.71s CPU 87.83s WALL ( 290548 calls) interpolate : 0.16s CPU 0.16s WALL ( 84 calls) Parallel routines fft_scatter : 57.97s CPU 58.77s WALL ( 290957 calls) PWSCF : 3m10.36s CPU 3m17.86s WALL This run was terminated on: 23: 6:25 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=