Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58: 5 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 90 46 13 3426 1237 189 Max 91 47 14 3432 1249 192 Sum 3259 1663 475 123429 44735 6855 bravais-lattice index = 14 lattice parameter (alat) = 10.8716 a.u. unit-cell volume = 908.5929 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 10.871633 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) Pb 14.00 207.20000 Pb( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: 123429 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 44735 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 322, 106) NL pseudopotentials 0.54 Mb ( 161, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3432) G-vector shells 0.01 Mb ( 734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.08 Mb ( 322, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.71 Mb ( 220, 2, 106) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 87.99454, renormalised to 88.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 81.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.3 secs total energy = -701.17805949 Ry Harris-Foulkes estimate = -704.81257904 Ry estimated scf accuracy < 4.60108046 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-03, avg # of iterations = 4.7 total cpu time spent up to now is 20.9 secs total energy = -699.61999767 Ry Harris-Foulkes estimate = -707.13531023 Ry estimated scf accuracy < 21.56582526 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-03, avg # of iterations = 4.6 total cpu time spent up to now is 29.4 secs total energy = -703.75663815 Ry Harris-Foulkes estimate = -703.96200214 Ry estimated scf accuracy < 0.61739435 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-04, avg # of iterations = 6.8 total cpu time spent up to now is 37.2 secs total energy = -703.77258899 Ry Harris-Foulkes estimate = -703.81948453 Ry estimated scf accuracy < 0.17144944 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 4.8 total cpu time spent up to now is 43.8 secs total energy = -703.76966384 Ry Harris-Foulkes estimate = -703.78864936 Ry estimated scf accuracy < 0.04108750 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 6.2 total cpu time spent up to now is 53.8 secs total energy = -703.78483478 Ry Harris-Foulkes estimate = -703.78689056 Ry estimated scf accuracy < 0.00604372 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 3.1 total cpu time spent up to now is 59.4 secs total energy = -703.78492929 Ry Harris-Foulkes estimate = -703.78537927 Ry estimated scf accuracy < 0.00084077 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-07, avg # of iterations = 6.4 total cpu time spent up to now is 70.5 secs total energy = -703.78534555 Ry Harris-Foulkes estimate = -703.78551445 Ry estimated scf accuracy < 0.00041549 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 75.7 secs total energy = -703.78535584 Ry Harris-Foulkes estimate = -703.78538028 Ry estimated scf accuracy < 0.00006302 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-08, avg # of iterations = 5.6 total cpu time spent up to now is 85.1 secs total energy = -703.78540402 Ry Harris-Foulkes estimate = -703.78541090 Ry estimated scf accuracy < 0.00002979 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 89.9 secs total energy = -703.78539749 Ry Harris-Foulkes estimate = -703.78540466 Ry estimated scf accuracy < 0.00001436 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 4.1 total cpu time spent up to now is 97.8 secs total energy = -703.78540303 Ry Harris-Foulkes estimate = -703.78540402 Ry estimated scf accuracy < 0.00000297 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 1.3 total cpu time spent up to now is 102.7 secs total energy = -703.78540290 Ry Harris-Foulkes estimate = -703.78540316 Ry estimated scf accuracy < 0.00000095 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 4.2 total cpu time spent up to now is 110.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5601 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6516 -21.6516 -21.6516 -21.6516 -15.8026 -15.8026 -15.3155 -15.3155 -15.3155 -15.3155 -7.2603 -7.2603 -7.0049 -7.0049 -7.0049 -7.0049 -7.0036 -7.0036 -7.0036 -7.0036 -6.2640 -6.2640 -6.2640 -6.2640 -5.9885 -5.9885 -5.5385 -5.5385 -5.5385 -5.5385 -4.3323 -4.3323 -4.3077 -4.3077 -4.3077 -4.3077 -4.2085 -4.2085 -4.2085 -4.2085 -4.1311 -4.1311 4.1490 4.1490 4.4297 4.4297 5.0617 5.0617 5.3089 5.3089 5.3089 5.3089 5.6110 5.6110 6.0786 6.0786 6.0786 6.0786 6.7001 6.7001 7.1798 7.1798 7.1798 7.1798 8.9603 8.9603 8.9603 8.9603 8.9763 8.9763 9.2657 9.2657 9.5161 9.5161 9.5161 9.5161 9.9759 9.9759 9.9941 9.9941 9.9941 9.9941 13.1693 13.1693 13.1693 13.1693 13.4184 13.4184 14.8131 14.8131 15.2877 15.2877 16.4268 16.4268 16.4268 16.4268 16.9230 16.9230 16.9230 16.9635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5612 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6517 -21.6517 -21.6515 -21.6515 -15.8033 -15.8033 -15.3173 -15.3173 -15.3165 -15.3165 -7.1314 -7.1314 -7.0017 -7.0017 -6.9945 -6.9945 -6.9943 -6.9943 -6.9679 -6.9679 -6.2472 -6.2472 -6.2011 -6.2011 -6.0378 -6.0378 -5.6766 -5.6766 -5.5924 -5.5924 -4.3393 -4.3393 -4.3229 -4.3229 -4.3040 -4.3040 -4.2502 -4.2502 -4.2349 -4.2349 -4.1759 -4.1759 3.6591 3.6591 3.8122 3.8122 5.3720 5.3720 5.5435 5.5435 5.8754 5.8754 6.2411 6.2411 6.2503 6.2503 6.5289 6.5289 6.8198 6.8198 7.2042 7.2042 7.4570 7.4570 8.6371 8.6371 8.6663 8.6663 9.0535 9.0535 9.0697 9.0697 9.2389 9.2389 9.2678 9.2678 9.8190 9.8190 9.8380 9.8380 9.8819 9.8819 13.4348 13.4348 13.5328 13.5328 13.6741 13.6741 14.4516 14.4516 14.7597 14.7597 15.8557 15.8557 16.2453 16.2453 16.7190 16.7190 16.8019 16.8019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5588 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6519 -21.6519 -21.6514 -21.6514 -15.8042 -15.8042 -15.3201 -15.3201 -15.3180 -15.3180 -7.0073 -7.0073 -6.9935 -6.9935 -6.9839 -6.9839 -6.9696 -6.9696 -6.6983 -6.6983 -6.2440 -6.2440 -6.1692 -6.1692 -6.0423 -6.0423 -5.9614 -5.9614 -5.7358 -5.7358 -4.3444 -4.3444 -4.3432 -4.3432 -4.3200 -4.3200 -4.3031 -4.3031 -4.2834 -4.2834 -4.2410 -4.2410 3.1931 3.1931 3.3428 3.3428 5.9312 5.9312 6.0927 6.0927 6.5151 6.5151 6.6098 6.6098 6.6745 6.6745 6.8254 6.8254 7.0365 7.0365 7.4590 7.4590 7.8704 7.8704 7.9873 7.9873 8.2021 8.2021 9.0416 9.0416 9.0999 9.0999 9.1217 9.1217 9.2905 9.2905 9.4105 9.4105 9.4449 9.4449 9.6138 9.6138 13.0398 13.0398 13.4015 13.4015 14.1447 14.1447 14.1473 14.1473 14.7934 14.7934 15.4134 15.4134 15.8482 15.8482 16.0114 16.0114 16.1923 16.1923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5612 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6517 -21.6517 -21.6515 -21.6515 -15.8033 -15.8033 -15.3173 -15.3173 -15.3165 -15.3165 -7.1314 -7.1314 -7.0017 -7.0017 -6.9945 -6.9945 -6.9943 -6.9943 -6.9679 -6.9679 -6.2472 -6.2472 -6.2011 -6.2011 -6.0378 -6.0378 -5.6766 -5.6766 -5.5924 -5.5924 -4.3393 -4.3393 -4.3229 -4.3229 -4.3040 -4.3040 -4.2502 -4.2502 -4.2349 -4.2349 -4.1759 -4.1759 3.6591 3.6591 3.8122 3.8122 5.3720 5.3720 5.5435 5.5435 5.8754 5.8754 6.2411 6.2411 6.2503 6.2503 6.5289 6.5289 6.8198 6.8198 7.2042 7.2042 7.4570 7.4570 8.6371 8.6371 8.6663 8.6663 9.0535 9.0535 9.0697 9.0697 9.2389 9.2389 9.2678 9.2678 9.8190 9.8190 9.8380 9.8380 9.8819 9.8819 13.4348 13.4348 13.5328 13.5328 13.6741 13.6741 14.4516 14.4516 14.7597 14.7597 15.8557 15.8557 16.2453 16.2453 16.7190 16.7190 16.8019 16.8019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5617 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6517 -21.6517 -21.6516 -21.6516 -15.8031 -15.8031 -15.3182 -15.3182 -15.3157 -15.3157 -7.1102 -7.1102 -7.0148 -7.0148 -6.9807 -6.9807 -6.9792 -6.9792 -6.9770 -6.9770 -6.2708 -6.2708 -6.1563 -6.1563 -6.0776 -6.0776 -5.6891 -5.6891 -5.5649 -5.5649 -4.3417 -4.3417 -4.3318 -4.3318 -4.3013 -4.3013 -4.2654 -4.2654 -4.2411 -4.2411 -4.1865 -4.1865 3.4675 3.4675 3.7262 3.7262 5.5668 5.5668 5.7184 5.7184 5.7554 5.7554 6.0709 6.0709 6.5985 6.5985 6.6699 6.6699 6.8939 6.8939 7.2737 7.2737 7.3849 7.3849 8.6313 8.6313 8.6763 8.6763 8.8817 8.8817 8.9731 8.9731 9.3178 9.3178 9.4476 9.4476 9.6497 9.6497 9.6607 9.6607 9.9983 9.9983 13.2559 13.2559 13.7552 13.7552 13.8045 13.8045 14.4726 14.4726 14.4970 14.4970 15.8025 15.8025 16.0910 16.0910 16.4929 16.4929 16.6748 16.6748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5571 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6519 -21.6519 -21.6516 -21.6516 -15.8033 -15.8033 -15.3193 -15.3193 -15.3168 -15.3168 -7.0481 -7.0481 -7.0027 -7.0027 -6.9602 -6.9602 -6.9566 -6.9566 -6.8216 -6.8216 -6.2659 -6.2659 -6.2321 -6.2321 -6.0079 -6.0079 -5.8108 -5.8108 -5.6539 -5.6539 -4.3599 -4.3599 -4.3390 -4.3390 -4.3278 -4.3278 -4.2939 -4.2939 -4.2904 -4.2904 -4.2345 -4.2345 3.0794 3.0794 3.3370 3.3370 5.9808 5.9808 6.0470 6.0470 6.1873 6.1873 6.3800 6.3800 6.5045 6.5045 7.0372 7.0372 7.3562 7.3562 7.7207 7.7207 7.9848 7.9848 8.1766 8.1766 8.2127 8.2127 8.8232 8.8232 9.0421 9.0421 9.1806 9.1806 9.2083 9.2083 9.2554 9.2554 9.4714 9.4714 9.8598 9.8598 13.3627 13.3627 13.5725 13.5725 13.7610 13.7610 14.2289 14.2289 14.6726 14.6726 15.3254 15.3254 15.7637 15.7637 15.9872 15.9872 16.2972 16.2972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5599 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6520 -21.6520 -21.6516 -21.6516 -15.8037 -15.8037 -15.3197 -15.3197 -15.3180 -15.3180 -7.0446 -7.0446 -7.0024 -7.0024 -6.9615 -6.9615 -6.9453 -6.9453 -6.5839 -6.5839 -6.4327 -6.4327 -6.1174 -6.1174 -6.0578 -6.0578 -5.8745 -5.8745 -5.7285 -5.7285 -4.3596 -4.3596 -4.3535 -4.3535 -4.3324 -4.3324 -4.3195 -4.3195 -4.2787 -4.2787 -4.2699 -4.2699 3.0662 3.0662 3.1173 3.1173 6.0493 6.0493 6.2775 6.2775 6.5010 6.5010 6.5582 6.5582 6.7486 6.7486 7.0308 7.0308 7.3314 7.3314 7.6944 7.6944 7.8787 7.8787 8.0087 8.0087 8.4579 8.4579 8.6622 8.6622 8.9107 8.9107 9.2180 9.2180 9.2495 9.2495 9.3726 9.3726 9.4298 9.4298 9.5224 9.5224 13.0730 13.0730 13.3167 13.3167 14.1381 14.1381 14.3241 14.3241 14.7963 14.7963 15.1407 15.1407 15.4076 15.4076 16.0440 16.0440 16.1572 16.1572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5578 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6518 -21.6518 -21.6515 -21.6515 -15.8036 -15.8036 -15.3192 -15.3192 -15.3169 -15.3169 -7.0518 -7.0518 -7.0056 -7.0056 -6.9780 -6.9780 -6.9565 -6.9565 -6.8635 -6.8635 -6.2185 -6.2185 -6.1533 -6.1533 -6.0984 -6.0984 -5.8454 -5.8454 -5.6279 -5.6279 -4.3534 -4.3534 -4.3305 -4.3305 -4.3055 -4.3055 -4.2999 -4.2999 -4.2634 -4.2634 -4.2272 -4.2272 3.2570 3.2570 3.4485 3.4485 5.7134 5.7134 5.8853 5.8853 6.0387 6.0387 6.5581 6.5581 6.6510 6.6510 6.9720 6.9720 7.2736 7.2736 7.4562 7.4562 7.6654 7.6654 8.0517 8.0517 8.4925 8.4925 8.5191 8.5191 9.1604 9.1604 9.1913 9.1913 9.3857 9.3857 9.5154 9.5154 9.5362 9.5362 9.7550 9.7550 13.5502 13.5502 13.7612 13.7612 13.9129 13.9129 14.0918 14.0918 14.5114 14.5114 15.3136 15.3136 15.9332 15.9332 16.1771 16.1771 16.4447 16.4448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5588 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6519 -21.6519 -21.6514 -21.6514 -15.8042 -15.8042 -15.3201 -15.3201 -15.3180 -15.3180 -7.0073 -7.0073 -6.9935 -6.9935 -6.9839 -6.9839 -6.9696 -6.9696 -6.6983 -6.6983 -6.2440 -6.2440 -6.1692 -6.1692 -6.0423 -6.0423 -5.9614 -5.9614 -5.7358 -5.7358 -4.3444 -4.3444 -4.3432 -4.3432 -4.3200 -4.3200 -4.3031 -4.3031 -4.2834 -4.2834 -4.2410 -4.2410 3.1931 3.1931 3.3428 3.3428 5.9312 5.9312 6.0927 6.0927 6.5151 6.5151 6.6098 6.6098 6.6745 6.6745 6.8254 6.8254 7.0365 7.0365 7.4590 7.4590 7.8704 7.8704 7.9873 7.9873 8.2021 8.2021 9.0416 9.0416 9.0999 9.0999 9.1217 9.1217 9.2905 9.2905 9.4105 9.4105 9.4449 9.4449 9.6138 9.6138 13.0398 13.0398 13.4015 13.4015 14.1447 14.1447 14.1473 14.1473 14.7934 14.7934 15.4134 15.4134 15.8482 15.8482 16.0114 16.0114 16.1923 16.1923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5571 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6519 -21.6519 -21.6516 -21.6516 -15.8033 -15.8033 -15.3193 -15.3193 -15.3168 -15.3168 -7.0481 -7.0481 -7.0027 -7.0027 -6.9602 -6.9602 -6.9566 -6.9566 -6.8216 -6.8216 -6.2659 -6.2659 -6.2321 -6.2321 -6.0079 -6.0079 -5.8108 -5.8108 -5.6539 -5.6539 -4.3599 -4.3599 -4.3390 -4.3390 -4.3278 -4.3278 -4.2939 -4.2939 -4.2904 -4.2904 -4.2345 -4.2345 3.0794 3.0794 3.3370 3.3370 5.9808 5.9808 6.0470 6.0470 6.1873 6.1873 6.3800 6.3800 6.5045 6.5045 7.0372 7.0372 7.3562 7.3562 7.7207 7.7207 7.9848 7.9848 8.1766 8.1766 8.2127 8.2127 8.8232 8.8232 9.0421 9.0421 9.1806 9.1806 9.2083 9.2083 9.2554 9.2554 9.4714 9.4714 9.8598 9.8598 13.3627 13.3627 13.5725 13.5725 13.7610 13.7610 14.2289 14.2289 14.6726 14.6726 15.3254 15.3254 15.7637 15.7637 15.9872 15.9872 16.2972 16.2972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5566 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6521 -21.6521 -21.6518 -21.6518 -15.8022 -15.8022 -15.3188 -15.3188 -15.3158 -15.3158 -7.0998 -7.0998 -6.9520 -6.9520 -6.9391 -6.9391 -6.9381 -6.9381 -6.8806 -6.8806 -6.3541 -6.3541 -6.2825 -6.2825 -5.9099 -5.9099 -5.7078 -5.7078 -5.6073 -5.6073 -4.3797 -4.3797 -4.3577 -4.3577 -4.3481 -4.3481 -4.3300 -4.3300 -4.2884 -4.2884 -4.2301 -4.2301 2.8216 2.8216 3.2385 3.2385 5.7382 5.7382 6.0617 6.0617 6.0828 6.0828 6.6980 6.6980 6.7751 6.7751 7.3165 7.3165 7.4388 7.4388 8.0019 8.0019 8.1740 8.1740 8.2731 8.2731 8.4419 8.4419 8.5515 8.5515 8.5719 8.5719 8.7523 8.7523 9.3762 9.3762 9.4820 9.4820 9.8077 9.8077 10.0143 10.0143 12.7662 12.7662 13.3285 13.3285 13.6290 13.6290 14.4752 14.4752 14.8280 14.8280 15.3289 15.3289 15.5530 15.5530 15.6509 15.6509 16.1439 16.1439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5580 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6522 -21.6522 -21.6518 -21.6518 -15.8024 -15.8024 -15.3185 -15.3185 -15.3170 -15.3170 -7.0998 -7.0998 -6.9858 -6.9858 -6.9427 -6.9427 -6.9320 -6.9320 -6.7159 -6.7159 -6.4395 -6.4395 -6.2314 -6.2314 -5.9135 -5.9135 -5.7212 -5.7212 -5.6843 -5.6843 -4.3768 -4.3768 -4.3706 -4.3706 -4.3454 -4.3454 -4.3444 -4.3444 -4.2861 -4.2861 -4.2516 -4.2516 2.8212 2.8212 3.1031 3.1031 5.8048 5.8048 6.0570 6.0570 6.1954 6.1954 6.8561 6.8561 7.3355 7.3355 7.3951 7.3951 7.5613 7.5613 7.7221 7.7221 8.0036 8.0036 8.0549 8.0549 8.0890 8.0890 8.7386 8.7386 8.8690 8.8690 9.0092 9.0092 9.0185 9.0185 9.2975 9.2975 9.8610 9.8610 9.8859 9.8859 12.7034 12.7034 13.5095 13.5095 13.7283 13.7283 14.5198 14.5198 14.8393 14.8393 15.1503 15.1503 15.2607 15.2607 15.6020 15.6020 16.0152 16.0152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5599 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6520 -21.6520 -21.6516 -21.6516 -15.8037 -15.8037 -15.3197 -15.3197 -15.3180 -15.3180 -7.0446 -7.0446 -7.0024 -7.0024 -6.9615 -6.9615 -6.9453 -6.9453 -6.5839 -6.5839 -6.4327 -6.4327 -6.1174 -6.1174 -6.0578 -6.0578 -5.8745 -5.8745 -5.7285 -5.7285 -4.3596 -4.3596 -4.3535 -4.3535 -4.3324 -4.3324 -4.3195 -4.3195 -4.2787 -4.2787 -4.2699 -4.2699 3.0662 3.0662 3.1173 3.1173 6.0493 6.0493 6.2775 6.2775 6.5010 6.5010 6.5582 6.5582 6.7486 6.7486 7.0308 7.0308 7.3314 7.3314 7.6944 7.6944 7.8787 7.8787 8.0087 8.0087 8.4579 8.4579 8.6622 8.6622 8.9107 8.9107 9.2180 9.2180 9.2495 9.2495 9.3726 9.3726 9.4298 9.4298 9.5224 9.5224 13.0730 13.0730 13.3167 13.3167 14.1381 14.1381 14.3241 14.3241 14.7963 14.7963 15.1407 15.1407 15.4076 15.4076 16.0440 16.0440 16.1572 16.1572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5571 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6519 -21.6519 -21.6516 -21.6516 -15.8033 -15.8033 -15.3193 -15.3193 -15.3168 -15.3168 -7.0481 -7.0481 -7.0027 -7.0027 -6.9602 -6.9602 -6.9566 -6.9566 -6.8216 -6.8216 -6.2659 -6.2659 -6.2321 -6.2321 -6.0079 -6.0079 -5.8108 -5.8108 -5.6539 -5.6539 -4.3599 -4.3599 -4.3390 -4.3390 -4.3278 -4.3278 -4.2939 -4.2939 -4.2904 -4.2904 -4.2345 -4.2345 3.0794 3.0794 3.3370 3.3370 5.9808 5.9808 6.0470 6.0470 6.1873 6.1873 6.3800 6.3800 6.5045 6.5045 7.0372 7.0372 7.3562 7.3562 7.7207 7.7207 7.9848 7.9848 8.1766 8.1766 8.2127 8.2127 8.8232 8.8232 9.0421 9.0421 9.1806 9.1806 9.2083 9.2083 9.2554 9.2554 9.4714 9.4714 9.8598 9.8598 13.3627 13.3627 13.5725 13.5725 13.7610 13.7610 14.2289 14.2289 14.6726 14.6726 15.3254 15.3254 15.7637 15.7637 15.9872 15.9872 16.2972 16.2972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5578 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6518 -21.6518 -21.6515 -21.6515 -15.8036 -15.8036 -15.3192 -15.3192 -15.3169 -15.3169 -7.0518 -7.0518 -7.0056 -7.0056 -6.9780 -6.9780 -6.9565 -6.9565 -6.8635 -6.8635 -6.2185 -6.2185 -6.1533 -6.1533 -6.0984 -6.0984 -5.8454 -5.8454 -5.6279 -5.6279 -4.3534 -4.3534 -4.3306 -4.3306 -4.3055 -4.3055 -4.2999 -4.2999 -4.2634 -4.2634 -4.2272 -4.2272 3.2570 3.2570 3.4485 3.4485 5.7134 5.7134 5.8853 5.8853 6.0387 6.0387 6.5581 6.5581 6.6510 6.6510 6.9720 6.9720 7.2736 7.2736 7.4562 7.4562 7.6654 7.6654 8.0517 8.0517 8.4925 8.4925 8.5191 8.5191 9.1604 9.1604 9.1913 9.1913 9.3857 9.3857 9.5154 9.5154 9.5362 9.5362 9.7550 9.7550 13.5502 13.5502 13.7612 13.7612 13.9129 13.9129 14.0918 14.0918 14.5114 14.5114 15.3136 15.3136 15.9332 15.9332 16.1771 16.1771 16.4447 16.4448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5574 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6521 -21.6521 -21.6517 -21.6517 -15.8029 -15.8029 -15.3188 -15.3188 -15.3174 -15.3174 -7.0670 -7.0670 -7.0232 -7.0232 -6.9407 -6.9407 -6.9359 -6.9359 -6.6619 -6.6619 -6.4363 -6.4363 -6.1691 -6.1691 -5.9969 -5.9969 -5.7948 -5.7948 -5.6724 -5.6724 -4.3703 -4.3703 -4.3629 -4.3629 -4.3410 -4.3410 -4.3276 -4.3276 -4.2864 -4.2864 -4.2622 -4.2622 2.9355 2.9355 3.0744 3.0744 5.8524 5.8524 6.0901 6.0901 6.5218 6.5218 6.6438 6.6438 7.0730 7.0730 7.2416 7.2416 7.4216 7.4216 7.6691 7.6691 8.0869 8.0869 8.2847 8.2847 8.3068 8.3068 8.4487 8.4487 8.8745 8.8745 8.9798 8.9798 9.1773 9.1773 9.2604 9.2604 9.6849 9.6849 9.7044 9.7044 13.1700 13.1700 13.3820 13.3820 13.9353 13.9353 14.3580 14.3580 14.7703 14.7703 15.0534 15.0534 15.3102 15.3102 15.8328 15.8328 16.0598 16.0598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5599 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6520 -21.6520 -21.6516 -21.6516 -15.8037 -15.8037 -15.3197 -15.3197 -15.3180 -15.3180 -7.0446 -7.0446 -7.0024 -7.0024 -6.9615 -6.9615 -6.9453 -6.9453 -6.5839 -6.5839 -6.4327 -6.4327 -6.1174 -6.1174 -6.0578 -6.0578 -5.8745 -5.8745 -5.7285 -5.7285 -4.3596 -4.3596 -4.3535 -4.3535 -4.3324 -4.3324 -4.3195 -4.3195 -4.2787 -4.2787 -4.2699 -4.2699 3.0662 3.0662 3.1173 3.1173 6.0493 6.0493 6.2775 6.2775 6.5010 6.5010 6.5582 6.5582 6.7486 6.7486 7.0308 7.0308 7.3314 7.3314 7.6944 7.6944 7.8787 7.8787 8.0087 8.0087 8.4579 8.4579 8.6622 8.6622 8.9107 8.9107 9.2180 9.2180 9.2495 9.2495 9.3726 9.3726 9.4298 9.4298 9.5224 9.5224 13.0730 13.0730 13.3167 13.3167 14.1381 14.1381 14.3241 14.3241 14.7963 14.7963 15.1407 15.1407 15.4076 15.4076 16.0440 16.0440 16.1572 16.1572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5574 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6521 -21.6521 -21.6517 -21.6517 -15.8029 -15.8029 -15.3188 -15.3188 -15.3174 -15.3174 -7.0670 -7.0670 -7.0232 -7.0232 -6.9407 -6.9407 -6.9359 -6.9359 -6.6619 -6.6619 -6.4363 -6.4363 -6.1691 -6.1691 -5.9969 -5.9969 -5.7948 -5.7948 -5.6724 -5.6724 -4.3703 -4.3703 -4.3629 -4.3629 -4.3410 -4.3410 -4.3276 -4.3276 -4.2864 -4.2864 -4.2622 -4.2622 2.9355 2.9355 3.0744 3.0744 5.8524 5.8524 6.0901 6.0901 6.5218 6.5218 6.6438 6.6438 7.0730 7.0730 7.2416 7.2416 7.4216 7.4216 7.6691 7.6691 8.0869 8.0869 8.2847 8.2847 8.3068 8.3068 8.4487 8.4487 8.8745 8.8745 8.9798 8.9798 9.1773 9.1773 9.2604 9.2604 9.6849 9.6849 9.7044 9.7044 13.1700 13.1700 13.3820 13.3820 13.9353 13.9353 14.3580 14.3580 14.7703 14.7703 15.0534 15.0534 15.3102 15.3102 15.8328 15.8328 16.0598 16.0598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5580 PWs) bands (ev): -57.4495 -57.4495 -36.6311 -36.6311 -30.3107 -30.3107 -21.6522 -21.6522 -21.6518 -21.6518 -15.8024 -15.8024 -15.3185 -15.3185 -15.3170 -15.3170 -7.0998 -7.0998 -6.9858 -6.9858 -6.9427 -6.9427 -6.9320 -6.9320 -6.7159 -6.7159 -6.4395 -6.4395 -6.2314 -6.2314 -5.9135 -5.9135 -5.7212 -5.7212 -5.6843 -5.6843 -4.3768 -4.3768 -4.3706 -4.3706 -4.3454 -4.3454 -4.3444 -4.3444 -4.2861 -4.2861 -4.2516 -4.2516 2.8212 2.8212 3.1031 3.1031 5.8048 5.8048 6.0570 6.0570 6.1954 6.1954 6.8561 6.8561 7.3355 7.3355 7.3951 7.3951 7.5613 7.5613 7.7221 7.7221 8.0036 8.0036 8.0549 8.0549 8.0890 8.0890 8.7386 8.7386 8.8690 8.8690 9.0092 9.0092 9.0185 9.0185 9.2975 9.2975 9.8610 9.8610 9.8859 9.8859 12.7034 12.7034 13.5095 13.5095 13.7283 13.7283 14.5198 14.5198 14.8393 14.8393 15.1503 15.1503 15.2607 15.2607 15.6020 15.6020 16.0152 16.0152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.3365 ev ! total energy = -703.78540324 Ry Harris-Foulkes estimate = -703.78540324 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.81398346 Ry hartree contribution = 129.96450229 Ry xc contribution = -167.78073497 Ry ewald contribution = -521.15518710 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file ScTaxPbO3x2.save init_run : 2.46s CPU 2.59s WALL ( 1 calls) electrons : 103.10s CPU 105.19s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 1.93s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 87.73s CPU 88.74s WALL ( 14 calls) sum_band : 13.18s CPU 13.30s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.09s CPU 0.09s WALL ( 15 calls) newd : 2.09s CPU 2.13s WALL ( 15 calls) mix_rho : 0.08s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 551 calls) cegterg : 85.54s CPU 86.39s WALL ( 266 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.46s WALL ( 266 calls) addusdens : 1.93s CPU 1.93s WALL ( 14 calls) Called by *egterg: h_psi : 48.56s CPU 49.12s WALL ( 1362 calls) s_psi : 3.34s CPU 3.29s WALL ( 1362 calls) g_psi : 0.10s CPU 0.09s WALL ( 1077 calls) cdiaghg : 25.98s CPU 26.25s WALL ( 1343 calls) cegterg:over : 3.31s CPU 3.33s WALL ( 1077 calls) cegterg:upda : 2.68s CPU 2.75s WALL ( 1077 calls) cegterg:last : 0.88s CPU 0.87s WALL ( 266 calls) cdiaghg:chol : 1.58s CPU 1.60s WALL ( 1343 calls) cdiaghg:inve : 1.25s CPU 1.18s WALL ( 1343 calls) cdiaghg:para : 2.06s CPU 2.13s WALL ( 2686 calls) Called by h_psi: h_psi:vloc : 41.26s CPU 41.73s WALL ( 1362 calls) h_psi:vnl : 7.14s CPU 7.23s WALL ( 1362 calls) add_vuspsi : 3.73s CPU 3.73s WALL ( 1362 calls) General routines calbec : 4.68s CPU 4.77s WALL ( 1628 calls) fft : 0.18s CPU 0.19s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 45.59s CPU 46.09s WALL ( 361120 calls) interpolate : 0.07s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 13.70s CPU 14.08s WALL ( 361685 calls) PWSCF : 1m50.71s CPU 1m54.61s WALL This run was terminated on: 21: 0: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=