Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 0:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 51 14 5097 1437 216 Max 119 52 15 5100 1464 220 Sum 4267 1843 511 183527 52201 7799 bravais-lattice index = 14 lattice parameter (alat) = 10.6458 a.u. unit-cell volume = 853.1413 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.645809 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Pd 18.00 106.42000 Pd( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 183527 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 52201 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 372, 110) NL pseudopotentials 0.58 Mb ( 186, 206) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5099) G-vector shells 0.01 Mb ( 985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.50 Mb ( 372, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.69 Mb ( 206, 2, 110) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 91.96439, renormalised to 92.00000 Starting wfc are 100 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 4.7 secs per-process dynamical memory: 52.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 19.0 secs total energy = -1163.27755333 Ry Harris-Foulkes estimate = -1163.94941937 Ry estimated scf accuracy < 0.81691116 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 3.2 total cpu time spent up to now is 28.4 secs total energy = -1162.17767095 Ry Harris-Foulkes estimate = -1164.93520672 Ry estimated scf accuracy < 10.71114981 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 3.1 total cpu time spent up to now is 36.9 secs total energy = -1163.75774786 Ry Harris-Foulkes estimate = -1163.79082214 Ry estimated scf accuracy < 0.12573856 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.6 total cpu time spent up to now is 43.1 secs total energy = -1163.76501107 Ry Harris-Foulkes estimate = -1163.76816509 Ry estimated scf accuracy < 0.01339261 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 3.0 total cpu time spent up to now is 50.9 secs total energy = -1163.76615881 Ry Harris-Foulkes estimate = -1163.76649943 Ry estimated scf accuracy < 0.00090452 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-07, avg # of iterations = 3.1 total cpu time spent up to now is 58.8 secs total energy = -1163.76636576 Ry Harris-Foulkes estimate = -1163.76638061 Ry estimated scf accuracy < 0.00005283 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-08, avg # of iterations = 2.9 total cpu time spent up to now is 65.8 secs total energy = -1163.76637104 Ry Harris-Foulkes estimate = -1163.76637350 Ry estimated scf accuracy < 0.00000625 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-09, avg # of iterations = 2.3 total cpu time spent up to now is 73.1 secs total energy = -1163.76637202 Ry Harris-Foulkes estimate = -1163.76637353 Ry estimated scf accuracy < 0.00000582 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 79.7 secs total energy = -1163.76637244 Ry Harris-Foulkes estimate = -1163.76637297 Ry estimated scf accuracy < 0.00000147 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 86.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -68.2978 -68.2978 -68.2710 -68.2710 -68.2710 -68.2710 -68.2710 -68.2710 -37.1256 -37.1256 -37.1243 -37.1243 -37.1243 -37.1243 -37.0500 -37.0500 -32.7454 -32.7454 -32.6983 -32.6983 -32.6983 -32.6983 -32.6796 -32.6796 -32.6041 -32.6041 -32.6041 -32.6041 -32.5384 -32.5384 -32.5384 -32.5384 -12.2577 -12.2577 -11.7372 -11.7372 0.7448 0.7448 1.5980 1.5980 2.5726 2.5726 2.5726 2.5726 3.6354 3.6354 3.6354 3.6354 10.1058 10.1058 11.4683 11.4683 11.5270 11.5270 11.5270 11.5270 11.5852 11.5852 12.1600 12.1600 12.1600 12.1600 12.8331 12.8331 12.8331 12.8331 12.9214 12.9214 13.9814 13.9814 13.9814 13.9814 13.9992 13.9992 13.9992 13.9992 14.1861 14.1861 14.2231 14.2231 14.3127 14.3127 14.3127 14.3127 15.4883 15.4883 15.4883 15.4883 15.5132 15.5132 15.6358 15.6358 15.6358 15.6358 16.9586 16.9586 17.2494 17.2494 17.2494 17.2494 17.2635 17.2635 18.4328 18.4328 18.6305 18.6305 18.6305 18.6305 22.8159 22.9630 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 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 6525 PWs) bands (ev): -68.2960 -68.2960 -68.2729 -68.2729 -68.2711 -68.2711 -68.2711 -68.2711 -37.1251 -37.1251 -37.1243 -37.1243 -37.1193 -37.1193 -37.0551 -37.0551 -32.7368 -32.7368 -32.6968 -32.6968 -32.6889 -32.6889 -32.6746 -32.6746 -32.6113 -32.6113 -32.6043 -32.6043 -32.5547 -32.5547 -32.5409 -32.5409 -12.2216 -12.2216 -11.7756 -11.7756 0.7834 0.7834 1.4559 1.4559 2.5364 2.5364 2.7531 2.7531 3.5428 3.5428 3.6877 3.6877 10.4307 10.4307 11.6029 11.6029 11.6550 11.6550 11.6693 11.6693 11.9341 11.9341 12.2522 12.2522 12.2576 12.2576 12.6474 12.6474 12.7361 12.7361 12.8283 12.8283 13.7130 13.7130 13.8388 13.8388 13.8941 13.8941 13.9762 13.9762 14.0569 14.0569 14.0760 14.0760 14.2608 14.2608 14.2652 14.2652 14.8411 14.8411 14.9355 14.9355 15.5948 15.5948 15.8639 15.8639 16.3433 16.3433 16.3773 16.3773 16.6764 16.6764 17.2969 17.2969 17.4240 17.4240 18.4581 18.4581 18.5985 18.5985 19.7701 19.7701 22.3145 22.3160 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 0.4248 0.4248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 6511 PWs) bands (ev): -68.2920 -68.2920 -68.2769 -68.2769 -68.2711 -68.2711 -68.2711 -68.2711 -37.1248 -37.1248 -37.1242 -37.1242 -37.1078 -37.1078 -37.0659 -37.0659 -32.7252 -32.7252 -32.6944 -32.6944 -32.6654 -32.6654 -32.6505 -32.6505 -32.6317 -32.6317 -32.6048 -32.6048 -32.5942 -32.5942 -32.5444 -32.5444 -12.1453 -12.1453 -11.8554 -11.8554 0.8639 0.8639 1.2358 1.2358 2.4853 2.4853 3.0158 3.0158 3.4326 3.4326 3.7636 3.7636 10.9485 10.9485 11.8121 11.8121 11.8783 11.8783 11.9169 11.9169 12.4247 12.4247 12.5535 12.5535 12.6091 12.6091 12.7307 12.7307 12.7869 12.7869 12.7894 12.7894 13.3269 13.3269 13.3964 13.3964 13.5486 13.5486 13.6528 13.6528 13.6641 13.6641 13.9926 13.9926 14.0128 14.0128 14.0203 14.0203 14.2430 14.2430 14.3656 14.3656 14.5234 14.5234 15.5920 15.5920 17.0689 17.0689 17.1091 17.1091 17.1448 17.1448 17.3196 17.3196 17.4602 17.4602 18.7854 18.7854 18.9187 18.9187 19.6377 19.6377 21.9809 21.9809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 6525 PWs) bands (ev): -68.2959 -68.2959 -68.2730 -68.2730 -68.2711 -68.2711 -68.2711 -68.2711 -37.1251 -37.1251 -37.1243 -37.1243 -37.1193 -37.1193 -37.0551 -37.0551 -32.7368 -32.7368 -32.6968 -32.6968 -32.6889 -32.6889 -32.6746 -32.6746 -32.6113 -32.6113 -32.6042 -32.6042 -32.5547 -32.5547 -32.5409 -32.5409 -12.2216 -12.2216 -11.7756 -11.7756 0.7834 0.7834 1.4559 1.4559 2.5364 2.5364 2.7531 2.7531 3.5428 3.5428 3.6877 3.6877 10.4307 10.4307 11.6029 11.6029 11.6550 11.6550 11.6693 11.6693 11.9341 11.9341 12.2522 12.2522 12.2576 12.2576 12.6474 12.6474 12.7361 12.7361 12.8283 12.8283 13.7130 13.7130 13.8388 13.8388 13.8941 13.8941 13.9762 13.9762 14.0569 14.0569 14.0760 14.0760 14.2608 14.2608 14.2652 14.2652 14.8411 14.8411 14.9355 14.9355 15.5948 15.5948 15.8639 15.8639 16.3433 16.3433 16.3773 16.3773 16.6764 16.6764 17.2969 17.2969 17.4240 17.4240 18.4581 18.4581 18.5985 18.5985 19.7701 19.7701 22.3150 22.3154 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 0.4249 0.4249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 6515 PWs) bands (ev): -68.2952 -68.2952 -68.2736 -68.2736 -68.2711 -68.2711 -68.2711 -68.2711 -37.1249 -37.1249 -37.1242 -37.1242 -37.1174 -37.1174 -37.0569 -37.0569 -32.7328 -32.7328 -32.6929 -32.6929 -32.6905 -32.6905 -32.6732 -32.6732 -32.6094 -32.6094 -32.6084 -32.6084 -32.5522 -32.5522 -32.5493 -32.5493 -12.2084 -12.2084 -11.7896 -11.7896 0.7965 0.7965 1.4147 1.4147 2.6207 2.6207 2.6895 2.6895 3.5807 3.5807 3.6577 3.6577 10.5381 10.5381 11.5073 11.5073 11.7840 11.7840 11.8057 11.8057 12.0177 12.0177 12.2240 12.2240 12.3105 12.3105 12.4828 12.4828 12.8384 12.8384 12.9207 12.9207 13.6586 13.6586 13.7294 13.7294 13.7972 13.7972 13.9351 13.9351 13.9946 13.9946 14.1246 14.1246 14.2473 14.2473 14.2921 14.2921 14.8588 14.8588 15.0664 15.0664 15.0903 15.0903 15.4264 15.4264 16.3219 16.3219 16.6132 16.6132 16.8794 16.8794 17.3669 17.3669 17.4724 17.4724 18.5548 18.5548 18.6532 18.6532 19.7825 19.7825 21.5831 21.5831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 6536 PWs) bands (ev): -68.2916 -68.2916 -68.2773 -68.2773 -68.2711 -68.2711 -68.2711 -68.2711 -37.1246 -37.1246 -37.1241 -37.1241 -37.1070 -37.1070 -37.0670 -37.0670 -32.7200 -32.7200 -32.6903 -32.6903 -32.6765 -32.6765 -32.6544 -32.6544 -32.6266 -32.6266 -32.6084 -32.6084 -32.5812 -32.5812 -32.5535 -32.5535 -12.1384 -12.1384 -11.8625 -11.8625 0.8624 0.8624 1.2355 1.2355 2.5308 2.5308 2.9371 2.9371 3.4690 3.4690 3.7596 3.7596 11.0352 11.0352 11.6595 11.6595 11.9805 11.9805 12.0586 12.0586 12.2944 12.2944 12.4276 12.4276 12.5502 12.5502 12.5969 12.5969 12.8366 12.8366 12.9581 12.9581 13.3151 13.3151 13.3879 13.3879 13.5587 13.5587 13.5800 13.5800 13.8306 13.8306 13.9835 13.9835 14.1134 14.1134 14.1471 14.1471 14.2006 14.2006 14.3963 14.3963 14.8569 14.8569 15.1275 15.1275 16.0624 16.0624 17.3019 17.3019 17.3971 17.3971 17.5435 17.5435 18.0273 18.0273 18.5254 18.5254 18.8809 18.8809 20.2812 20.2812 20.9469 20.9469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 6528 PWs) bands (ev): -68.2896 -68.2896 -68.2793 -68.2793 -68.2711 -68.2711 -68.2711 -68.2711 -37.1245 -37.1245 -37.1240 -37.1240 -37.1011 -37.1011 -37.0727 -37.0727 -32.7169 -32.7169 -32.6888 -32.6888 -32.6633 -32.6633 -32.6441 -32.6441 -32.6325 -32.6325 -32.6097 -32.6097 -32.6023 -32.6023 -32.5541 -32.5541 -12.0991 -12.0991 -11.9029 -11.9029 0.8934 0.8934 1.1626 1.1626 2.4753 2.4753 3.1195 3.1195 3.3524 3.3524 3.8182 3.8182 11.2166 11.2166 11.9180 11.9180 12.0369 12.0369 12.0898 12.0898 12.3898 12.3898 12.4915 12.4915 12.6534 12.6534 12.7183 12.7183 12.8198 12.8198 12.9515 12.9515 13.1293 13.1293 13.1830 13.1830 13.4440 13.4440 13.4972 13.4972 13.6648 13.6648 13.7836 13.7836 13.9402 13.9402 14.0056 14.0056 14.1694 14.1694 14.4001 14.4001 14.5616 14.5616 15.1649 15.1649 16.1476 16.1476 17.2225 17.2225 17.7352 17.7352 17.8297 17.8297 18.3121 18.3121 18.9902 18.9902 19.0893 19.0893 19.3980 19.3980 20.5572 20.5572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 6519 PWs) bands (ev): -68.2932 -68.2932 -68.2757 -68.2757 -68.2711 -68.2711 -68.2711 -68.2711 -37.1248 -37.1248 -37.1241 -37.1241 -37.1114 -37.1114 -37.0626 -37.0626 -32.7259 -32.7259 -32.6922 -32.6922 -32.6811 -32.6811 -32.6611 -32.6611 -32.6220 -32.6220 -32.6059 -32.6059 -32.5738 -32.5738 -32.5481 -32.5481 -12.1684 -12.1684 -11.8314 -11.8314 0.8332 0.8332 1.3043 1.3043 2.5050 2.5050 2.9419 2.9419 3.4404 3.4404 3.7570 3.7570 10.8361 10.8361 11.7659 11.7659 11.8181 11.8181 11.8941 11.8941 12.2604 12.2604 12.3362 12.3362 12.3979 12.3979 12.5521 12.5521 12.6842 12.6842 12.9843 12.9843 13.3239 13.3239 13.5620 13.5620 13.7071 13.7071 13.8626 13.8626 13.9107 13.9107 13.9940 13.9940 14.1037 14.1037 14.1564 14.1564 14.2861 14.2861 14.7924 14.7924 15.2426 15.2426 15.2619 15.2619 15.8713 15.8713 16.9472 16.9472 17.2059 17.2059 17.6948 17.6948 17.8610 17.8610 18.4247 18.4247 18.5492 18.5492 20.4545 20.4545 21.1351 21.1351 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 0.3001 0.3001 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 6511 PWs) bands (ev): -68.2920 -68.2920 -68.2769 -68.2769 -68.2711 -68.2711 -68.2711 -68.2711 -37.1248 -37.1248 -37.1242 -37.1242 -37.1078 -37.1078 -37.0659 -37.0659 -32.7252 -32.7252 -32.6944 -32.6944 -32.6654 -32.6654 -32.6506 -32.6506 -32.6318 -32.6318 -32.6048 -32.6048 -32.5942 -32.5942 -32.5444 -32.5444 -12.1453 -12.1453 -11.8554 -11.8554 0.8639 0.8639 1.2358 1.2358 2.4853 2.4853 3.0158 3.0158 3.4326 3.4326 3.7636 3.7636 10.9485 10.9485 11.8121 11.8121 11.8783 11.8783 11.9169 11.9169 12.4247 12.4247 12.5535 12.5535 12.6091 12.6091 12.7307 12.7307 12.7869 12.7869 12.7894 12.7894 13.3269 13.3269 13.3964 13.3964 13.5486 13.5486 13.6528 13.6528 13.6641 13.6641 13.9926 13.9926 14.0128 14.0128 14.0203 14.0203 14.2430 14.2430 14.3656 14.3656 14.5234 14.5234 15.5920 15.5920 17.0689 17.0689 17.1091 17.1091 17.1449 17.1449 17.3196 17.3196 17.4601 17.4601 18.7854 18.7854 18.9187 18.9187 19.6377 19.6377 21.9808 21.9809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 6536 PWs) bands (ev): -68.2916 -68.2916 -68.2773 -68.2773 -68.2711 -68.2711 -68.2711 -68.2711 -37.1246 -37.1246 -37.1241 -37.1241 -37.1070 -37.1070 -37.0670 -37.0670 -32.7200 -32.7200 -32.6903 -32.6903 -32.6765 -32.6765 -32.6544 -32.6544 -32.6266 -32.6266 -32.6083 -32.6083 -32.5812 -32.5812 -32.5535 -32.5535 -12.1384 -12.1384 -11.8625 -11.8625 0.8624 0.8624 1.2355 1.2355 2.5308 2.5308 2.9371 2.9371 3.4690 3.4690 3.7596 3.7596 11.0352 11.0352 11.6595 11.6595 11.9805 11.9805 12.0586 12.0586 12.2944 12.2944 12.4276 12.4276 12.5502 12.5502 12.5969 12.5969 12.8366 12.8366 12.9581 12.9581 13.3151 13.3151 13.3878 13.3878 13.5587 13.5587 13.5800 13.5800 13.8306 13.8306 13.9835 13.9835 14.1134 14.1134 14.1471 14.1471 14.2006 14.2006 14.3963 14.3963 14.8570 14.8570 15.1275 15.1275 16.0624 16.0624 17.3019 17.3019 17.3971 17.3971 17.5435 17.5435 18.0273 18.0273 18.5254 18.5254 18.8809 18.8809 20.2812 20.2812 20.9469 20.9469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 6542 PWs) bands (ev): -68.2886 -68.2886 -68.2804 -68.2804 -68.2711 -68.2711 -68.2711 -68.2711 -37.1243 -37.1243 -37.1240 -37.1240 -37.0985 -37.0985 -37.0754 -37.0754 -32.7072 -32.7072 -32.6922 -32.6922 -32.6654 -32.6654 -32.6502 -32.6502 -32.6267 -32.6267 -32.6213 -32.6213 -32.5767 -32.5767 -32.5722 -32.5722 -12.0805 -12.0805 -11.9219 -11.9219 0.9237 0.9237 1.1276 1.1276 2.6958 2.6958 2.7418 2.7418 3.6276 3.6276 3.6923 3.6923 11.3945 11.3945 11.5656 11.5656 12.2372 12.2372 12.3131 12.3131 12.3734 12.3734 12.4127 12.4127 12.7183 12.7183 12.8271 12.8271 12.9746 12.9746 13.0444 13.0444 13.1511 13.1511 13.2051 13.2051 13.3165 13.3165 13.3811 13.3811 13.4228 13.4228 13.8791 13.8791 14.1269 14.1269 14.2103 14.2103 14.2258 14.2258 14.2915 14.2915 14.3497 14.3497 14.5125 14.5125 16.3099 16.3099 17.4905 17.4905 17.7360 17.7360 17.7744 17.7744 18.0798 18.0798 19.0541 19.0541 19.0921 19.0921 19.7717 19.7717 20.9003 20.9003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 6537 PWs) bands (ev): -68.2858 -68.2858 -68.2832 -68.2832 -68.2711 -68.2711 -68.2711 -68.2711 -37.1242 -37.1242 -37.1240 -37.1240 -37.0904 -37.0904 -37.0834 -37.0834 -32.7067 -32.7067 -32.6851 -32.6851 -32.6594 -32.6594 -32.6507 -32.6507 -32.6279 -32.6279 -32.6198 -32.6198 -32.5940 -32.5940 -32.5689 -32.5689 -12.0257 -12.0257 -11.9774 -11.9774 0.9478 0.9478 1.0784 1.0784 2.5369 2.5369 2.9807 2.9807 3.4811 3.4811 3.8076 3.8076 11.5586 11.5586 11.8904 11.8904 12.1759 12.1759 12.2649 12.2649 12.3981 12.3981 12.5299 12.5299 12.5980 12.5980 12.7159 12.7159 12.8361 12.8361 12.9093 12.9093 13.0645 13.0645 13.1558 13.1558 13.2450 13.2450 13.4670 13.4670 13.6231 13.6231 13.8193 13.8193 13.9431 13.9431 14.0416 14.0416 14.1720 14.1720 14.2226 14.2226 14.3845 14.3845 14.6008 14.6008 16.4382 16.4382 17.3695 17.3695 17.4853 17.4853 18.4331 18.4331 18.5546 18.5546 18.9938 18.9938 19.1532 19.1532 19.9232 19.9232 20.1082 20.1082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 6528 PWs) bands (ev): -68.2896 -68.2896 -68.2793 -68.2793 -68.2711 -68.2711 -68.2711 -68.2711 -37.1245 -37.1245 -37.1240 -37.1240 -37.1011 -37.1011 -37.0726 -37.0726 -32.7169 -32.7169 -32.6888 -32.6888 -32.6633 -32.6633 -32.6441 -32.6441 -32.6325 -32.6325 -32.6096 -32.6096 -32.6023 -32.6023 -32.5541 -32.5541 -12.0991 -12.0991 -11.9029 -11.9029 0.8934 0.8934 1.1626 1.1626 2.4753 2.4753 3.1195 3.1195 3.3524 3.3524 3.8182 3.8182 11.2166 11.2166 11.9180 11.9180 12.0369 12.0369 12.0898 12.0898 12.3898 12.3898 12.4915 12.4915 12.6534 12.6534 12.7183 12.7183 12.8198 12.8198 12.9515 12.9515 13.1293 13.1293 13.1830 13.1830 13.4440 13.4440 13.4972 13.4972 13.6648 13.6648 13.7836 13.7836 13.9402 13.9402 14.0056 14.0056 14.1694 14.1694 14.4001 14.4001 14.5616 14.5616 15.1649 15.1649 16.1476 16.1476 17.2225 17.2225 17.7352 17.7352 17.8297 17.8297 18.3121 18.3121 18.9902 18.9902 19.0893 19.0893 19.3980 19.3980 20.5572 20.5572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 6536 PWs) bands (ev): -68.2916 -68.2916 -68.2773 -68.2773 -68.2711 -68.2711 -68.2711 -68.2711 -37.1246 -37.1246 -37.1241 -37.1241 -37.1070 -37.1070 -37.0670 -37.0670 -32.7200 -32.7200 -32.6903 -32.6903 -32.6765 -32.6765 -32.6544 -32.6544 -32.6266 -32.6266 -32.6083 -32.6083 -32.5812 -32.5812 -32.5535 -32.5535 -12.1384 -12.1384 -11.8625 -11.8625 0.8624 0.8624 1.2355 1.2355 2.5308 2.5308 2.9371 2.9371 3.4690 3.4690 3.7596 3.7596 11.0352 11.0352 11.6595 11.6595 11.9805 11.9805 12.0586 12.0586 12.2944 12.2944 12.4276 12.4276 12.5502 12.5502 12.5969 12.5969 12.8366 12.8366 12.9581 12.9581 13.3151 13.3151 13.3878 13.3878 13.5587 13.5587 13.5800 13.5800 13.8306 13.8306 13.9835 13.9835 14.1134 14.1134 14.1471 14.1471 14.2006 14.2006 14.3963 14.3963 14.8569 14.8569 15.1275 15.1275 16.0624 16.0624 17.3019 17.3019 17.3971 17.3971 17.5435 17.5435 18.0273 18.0273 18.5254 18.5254 18.8809 18.8809 20.2812 20.2812 20.9469 20.9469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 6519 PWs) bands (ev): -68.2932 -68.2932 -68.2757 -68.2757 -68.2711 -68.2711 -68.2711 -68.2711 -37.1248 -37.1248 -37.1241 -37.1241 -37.1114 -37.1114 -37.0626 -37.0626 -32.7258 -32.7258 -32.6922 -32.6922 -32.6811 -32.6811 -32.6611 -32.6611 -32.6220 -32.6220 -32.6059 -32.6059 -32.5738 -32.5738 -32.5481 -32.5481 -12.1684 -12.1684 -11.8314 -11.8314 0.8332 0.8332 1.3043 1.3043 2.5050 2.5050 2.9419 2.9419 3.4405 3.4405 3.7570 3.7570 10.8361 10.8361 11.7659 11.7659 11.8181 11.8181 11.8941 11.8941 12.2604 12.2604 12.3362 12.3362 12.3979 12.3979 12.5521 12.5521 12.6842 12.6842 12.9843 12.9843 13.3239 13.3239 13.5620 13.5620 13.7071 13.7071 13.8626 13.8626 13.9107 13.9107 13.9940 13.9940 14.1037 14.1037 14.1564 14.1564 14.2861 14.2861 14.7924 14.7924 15.2426 15.2426 15.2619 15.2619 15.8713 15.8713 16.9472 16.9472 17.2059 17.2059 17.6948 17.6948 17.8610 17.8610 18.4247 18.4247 18.5492 18.5492 20.4545 20.4545 21.1351 21.1351 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 0.3001 0.3001 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 6543 PWs) bands (ev): -68.2878 -68.2878 -68.2811 -68.2811 -68.2711 -68.2711 -68.2711 -68.2711 -37.1243 -37.1243 -37.1240 -37.1240 -37.0962 -37.0962 -37.0776 -37.0776 -32.7107 -32.7107 -32.6815 -32.6815 -32.6703 -32.6703 -32.6462 -32.6462 -32.6309 -32.6309 -32.6121 -32.6121 -32.5963 -32.5963 -32.5641 -32.5641 -12.0651 -12.0651 -11.9375 -11.9375 0.9135 0.9135 1.1240 1.1240 2.4980 2.4980 3.0716 3.0716 3.3958 3.3958 3.8272 3.8272 11.4741 11.4741 11.8446 11.8446 12.1290 12.1290 12.1746 12.1746 12.4194 12.4194 12.4527 12.4527 12.5454 12.5454 12.6754 12.6754 12.8437 12.8437 12.9764 12.9764 13.0252 13.0252 13.1921 13.1921 13.3604 13.3604 13.4622 13.4622 13.6403 13.6403 13.9241 13.9241 13.9865 13.9865 14.0363 14.0363 14.1351 14.1351 14.2791 14.2791 14.4802 14.4802 14.8974 14.8974 16.1936 16.1936 17.2299 17.2299 17.8367 17.8367 17.8574 17.8574 18.4897 18.4897 18.9304 18.9304 19.3110 19.3110 19.8196 19.8196 20.5061 20.5061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 6528 PWs) bands (ev): -68.2896 -68.2896 -68.2793 -68.2793 -68.2711 -68.2711 -68.2711 -68.2711 -37.1245 -37.1245 -37.1240 -37.1240 -37.1012 -37.1012 -37.0726 -37.0726 -32.7169 -32.7169 -32.6888 -32.6888 -32.6633 -32.6633 -32.6441 -32.6441 -32.6325 -32.6325 -32.6096 -32.6096 -32.6023 -32.6023 -32.5540 -32.5540 -12.0991 -12.0991 -11.9029 -11.9029 0.8934 0.8934 1.1626 1.1626 2.4753 2.4753 3.1195 3.1195 3.3524 3.3524 3.8182 3.8182 11.2166 11.2166 11.9180 11.9180 12.0369 12.0369 12.0898 12.0898 12.3898 12.3898 12.4915 12.4915 12.6534 12.6534 12.7183 12.7183 12.8198 12.8198 12.9515 12.9515 13.1293 13.1293 13.1830 13.1830 13.4440 13.4440 13.4972 13.4972 13.6648 13.6648 13.7836 13.7836 13.9402 13.9402 14.0056 14.0056 14.1694 14.1694 14.4001 14.4001 14.5616 14.5616 15.1649 15.1649 16.1476 16.1476 17.2225 17.2225 17.7352 17.7352 17.8297 17.8297 18.3121 18.3121 18.9902 18.9902 19.0893 19.0893 19.3980 19.3980 20.5572 20.5572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 6543 PWs) bands (ev): -68.2878 -68.2878 -68.2811 -68.2811 -68.2711 -68.2711 -68.2711 -68.2711 -37.1243 -37.1243 -37.1240 -37.1240 -37.0962 -37.0962 -37.0776 -37.0776 -32.7107 -32.7107 -32.6815 -32.6815 -32.6703 -32.6703 -32.6462 -32.6462 -32.6309 -32.6309 -32.6121 -32.6121 -32.5963 -32.5963 -32.5641 -32.5641 -12.0651 -12.0651 -11.9375 -11.9375 0.9135 0.9135 1.1240 1.1240 2.4980 2.4980 3.0716 3.0716 3.3958 3.3958 3.8272 3.8272 11.4741 11.4741 11.8446 11.8446 12.1290 12.1290 12.1746 12.1746 12.4194 12.4194 12.4527 12.4527 12.5454 12.5454 12.6754 12.6754 12.8437 12.8437 12.9764 12.9764 13.0252 13.0252 13.1921 13.1921 13.3604 13.3604 13.4622 13.4622 13.6403 13.6403 13.9241 13.9241 13.9865 13.9865 14.0363 14.0363 14.1351 14.1351 14.2791 14.2791 14.4802 14.4802 14.8974 14.8974 16.1936 16.1936 17.2299 17.2299 17.8367 17.8367 17.8574 17.8574 18.4897 18.4897 18.9304 18.9304 19.3110 19.3110 19.8196 19.8196 20.5061 20.5061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 6537 PWs) bands (ev): -68.2857 -68.2857 -68.2832 -68.2832 -68.2711 -68.2711 -68.2711 -68.2711 -37.1242 -37.1242 -37.1240 -37.1240 -37.0904 -37.0904 -37.0834 -37.0834 -32.7066 -32.7066 -32.6851 -32.6851 -32.6594 -32.6594 -32.6507 -32.6507 -32.6279 -32.6279 -32.6198 -32.6198 -32.5940 -32.5940 -32.5689 -32.5689 -12.0257 -12.0257 -11.9774 -11.9774 0.9478 0.9478 1.0784 1.0784 2.5369 2.5369 2.9807 2.9807 3.4811 3.4811 3.8076 3.8076 11.5586 11.5586 11.8904 11.8904 12.1759 12.1759 12.2649 12.2649 12.3981 12.3981 12.5299 12.5299 12.5980 12.5980 12.7159 12.7159 12.8361 12.8361 12.9093 12.9093 13.0645 13.0645 13.1558 13.1558 13.2450 13.2450 13.4670 13.4670 13.6231 13.6231 13.8193 13.8193 13.9430 13.9430 14.0416 14.0416 14.1720 14.1720 14.2226 14.2226 14.3845 14.3845 14.6008 14.6008 16.4382 16.4382 17.3695 17.3695 17.4853 17.4853 18.4331 18.4331 18.5546 18.5546 18.9938 18.9938 19.1532 19.1532 19.9232 19.9232 20.1082 20.1082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.8598 ev ! total energy = -1163.76637268 Ry Harris-Foulkes estimate = -1163.76637269 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -546.38785861 Ry hartree contribution = 323.25472748 Ry xc contribution = -164.45283877 Ry ewald contribution = -776.18019821 Ry smearing contrib. (-TS) = -0.00020457 Ry convergence has been achieved in 10 iterations Writing output data file BaPd2.save init_run : 2.39s CPU 2.57s WALL ( 1 calls) electrons : 77.50s CPU 81.55s WALL ( 1 calls) Called by init_run: wfcinit : 1.87s CPU 1.93s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 63.52s CPU 65.51s WALL ( 11 calls) sum_band : 12.18s CPU 13.23s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.13s WALL ( 11 calls) newd : 1.64s CPU 2.70s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.18s WALL ( 437 calls) cegterg : 61.04s CPU 62.79s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.52s WALL ( 209 calls) addusdens : 1.00s CPU 1.95s WALL ( 11 calls) Called by *egterg: h_psi : 42.09s CPU 42.63s WALL ( 762 calls) s_psi : 2.96s CPU 2.94s WALL ( 762 calls) g_psi : 0.06s CPU 0.07s WALL ( 534 calls) cdiaghg : 11.42s CPU 11.61s WALL ( 724 calls) cegterg:over : 2.29s CPU 2.26s WALL ( 534 calls) cegterg:upda : 1.65s CPU 1.67s WALL ( 534 calls) cegterg:last : 0.82s CPU 0.78s WALL ( 209 calls) cdiaghg:chol : 0.62s CPU 0.69s WALL ( 724 calls) cdiaghg:inve : 0.49s CPU 0.52s WALL ( 724 calls) cdiaghg:para : 0.92s CPU 0.93s WALL ( 1448 calls) Called by h_psi: h_psi:vloc : 36.31s CPU 36.73s WALL ( 762 calls) h_psi:vnl : 5.70s CPU 5.79s WALL ( 762 calls) add_vuspsi : 2.97s CPU 3.11s WALL ( 762 calls) General routines calbec : 3.79s CPU 3.75s WALL ( 971 calls) fft : 0.27s CPU 0.26s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 39.65s CPU 40.21s WALL ( 271936 calls) interpolate : 0.10s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 12.61s CPU 12.98s WALL ( 272359 calls) PWSCF : 1m24.11s CPU 1m29.85s WALL This run was terminated on: 14: 2:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=