Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:28:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 110 47 13 4424 1255 187 Max 111 48 14 4427 1270 192 Sum 7965 3433 973 318625 90783 13609 bravais-lattice index = 14 lattice parameter (alat) = 13.5361 a.u. unit-cell volume = 1482.6310 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 13.536107 celldm(2)= 1.000000 celldm(3)= 0.597794 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.597794 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.672816 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 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. # 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 PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Tl 13.00 204.38330 Tl( 1.00) Pd 18.00 106.42000 Pd( 1.00) Cl 7.00 35.45300 Cl( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2389738), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.4779476), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7169213), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2389738), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.4779476), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7169213), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2389738), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.4779476), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7169213), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2389738), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.4779476), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7169213), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2389738), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.4779476), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7169213), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2389738), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.4779476), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7169213), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 318625 G-vectors FFT dimensions: ( 108, 108, 64) Smooth grid: 90783 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 326, 86) NL pseudopotentials 0.59 Mb ( 163, 238) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4427) G-vector shells 0.02 Mb ( 2227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 326, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.62 Mb ( 238, 2, 86) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 71.99562, renormalised to 72.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 17.4 secs per-process dynamical memory: 68.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 2.4 total cpu time spent up to now is 33.7 secs total energy = -631.08983274 Ry Harris-Foulkes estimate = -631.39331566 Ry estimated scf accuracy < 0.39958922 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 4.0 total cpu time spent up to now is 44.5 secs total energy = -630.92744392 Ry Harris-Foulkes estimate = -631.49071248 Ry estimated scf accuracy < 1.47497757 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 3.0 total cpu time spent up to now is 54.3 secs total energy = -631.25363262 Ry Harris-Foulkes estimate = -631.29365684 Ry estimated scf accuracy < 0.12317671 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 2.0 total cpu time spent up to now is 62.3 secs total energy = -631.26776421 Ry Harris-Foulkes estimate = -631.27036670 Ry estimated scf accuracy < 0.00586360 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-06, avg # of iterations = 4.5 total cpu time spent up to now is 72.7 secs total energy = -631.26911526 Ry Harris-Foulkes estimate = -631.26920810 Ry estimated scf accuracy < 0.00024965 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 2.5 total cpu time spent up to now is 81.9 secs total energy = -631.26915846 Ry Harris-Foulkes estimate = -631.26916852 Ry estimated scf accuracy < 0.00002940 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 2.2 total cpu time spent up to now is 90.2 secs total energy = -631.26916385 Ry Harris-Foulkes estimate = -631.26916388 Ry estimated scf accuracy < 0.00000053 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-10, avg # of iterations = 3.8 total cpu time spent up to now is 101.7 secs total energy = -631.26916409 Ry Harris-Foulkes estimate = -631.26916413 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 110.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11351 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0682 -44.0682 -11.1323 -11.1323 -10.6303 -10.6303 -10.6187 -10.6187 -10.5431 -10.5431 -7.4472 -7.4472 -7.4463 -7.4463 -7.4382 -7.4382 -7.4284 -7.4284 -5.2823 -5.2823 -5.2695 -5.2695 -5.2645 -5.2645 -5.2540 -5.2540 -5.2464 -5.2464 -5.2328 -5.2328 -1.9970 -1.9970 -1.2074 -1.2074 -0.9127 -0.9127 -0.0265 -0.0265 0.1771 0.1771 0.1863 0.1863 0.8067 0.8067 0.8561 0.8561 1.0766 1.0766 1.1420 1.1420 1.7485 1.7485 1.8609 1.8609 1.8937 1.8937 2.4544 2.4544 2.5442 2.5442 3.1826 3.1826 3.2447 3.2447 3.7102 3.7102 5.5020 5.5020 6.4062 6.4062 7.3094 7.3094 8.3613 8.3613 8.4182 8.4182 8.8300 8.8300 9.7237 9.7237 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 0.0000 0.0000 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 0.2390 ( 11340 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0683 -44.0683 -11.1173 -11.1173 -10.6247 -10.6247 -10.6136 -10.6136 -10.5334 -10.5334 -7.4449 -7.4449 -7.4404 -7.4404 -7.4367 -7.4367 -7.4297 -7.4297 -5.2685 -5.2685 -5.2662 -5.2662 -5.2609 -5.2609 -5.2489 -5.2489 -5.2474 -5.2474 -5.2449 -5.2449 -1.8683 -1.8683 -1.2041 -1.2041 -0.9100 -0.9100 -0.3810 -0.3810 0.2300 0.2300 0.2364 0.2364 0.6811 0.6811 0.7182 0.7182 1.0547 1.0547 1.4868 1.4868 1.7898 1.7898 1.8162 1.8162 1.8954 1.8954 2.4514 2.4514 2.6136 2.6136 3.1162 3.1162 3.1455 3.1455 3.4000 3.4000 5.5065 5.5065 6.7715 6.7715 7.6678 7.6678 7.9962 7.9962 8.5682 8.5682 8.9665 8.9665 9.3874 9.3875 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 0.0000 0.0000 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 0.4779 ( 11368 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0685 -44.0685 -11.0830 -11.0830 -10.6122 -10.6122 -10.6020 -10.6020 -10.5112 -10.5112 -7.4459 -7.4459 -7.4427 -7.4427 -7.4326 -7.4326 -7.4119 -7.4119 -5.2735 -5.2735 -5.2626 -5.2626 -5.2599 -5.2599 -5.2521 -5.2521 -5.2314 -5.2314 -5.2285 -5.2285 -1.4969 -1.4969 -1.2268 -1.2268 -0.9037 -0.9037 -0.8341 -0.8341 0.3421 0.3421 0.3463 0.3463 0.4173 0.4173 0.4255 0.4255 0.7475 0.7475 1.6516 1.6516 1.8551 1.8551 1.9750 1.9750 2.1873 2.1873 2.4441 2.4441 2.7232 2.7232 2.7694 2.7694 3.0356 3.0356 3.0802 3.0802 5.5169 5.5169 7.0738 7.0738 7.5326 7.5326 8.2900 8.2900 8.6068 8.6068 8.7348 8.7348 8.8055 8.8056 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 0.0000 0.0000 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 0.7169 ( 11356 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0686 -44.0686 -11.0550 -11.0550 -10.6021 -10.6021 -10.5928 -10.5928 -10.4932 -10.4932 -7.4540 -7.4540 -7.4416 -7.4416 -7.4287 -7.4287 -7.3938 -7.3938 -5.2956 -5.2956 -5.2689 -5.2689 -5.2555 -5.2555 -5.2440 -5.2440 -5.2174 -5.2174 -5.2016 -5.2016 -1.3372 -1.3372 -0.9997 -0.9997 -0.9993 -0.9993 -0.8886 -0.8886 0.1935 0.1935 0.1982 0.1982 0.2319 0.2319 0.4474 0.4474 0.4528 0.4528 1.5276 1.5276 1.9384 1.9384 2.0441 2.0441 2.4281 2.4281 2.4380 2.4380 2.7131 2.7131 2.7317 2.7317 2.9356 2.9356 3.1948 3.1948 5.5255 5.5255 6.2653 6.2653 7.6571 7.6571 8.0818 8.0818 8.3189 8.3189 8.3946 8.3946 9.4216 9.4216 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 0.0000 0.0000 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 0.2500-0.0000 ( 11331 PWs) bands (ev): -80.0675 -80.0675 -48.9266 -48.9266 -44.7316 -44.7316 -44.0682 -44.0682 -11.1045 -11.1045 -10.6600 -10.6600 -10.6122 -10.6122 -10.5551 -10.5551 -7.4463 -7.4463 -7.4451 -7.4451 -7.4379 -7.4379 -7.4305 -7.4305 -5.2798 -5.2798 -5.2707 -5.2707 -5.2617 -5.2617 -5.2509 -5.2509 -5.2489 -5.2489 -5.2359 -5.2359 -1.8397 -1.8397 -1.1464 -1.1464 -0.9926 -0.9926 -0.4319 -0.4319 0.3486 0.3486 0.3981 0.3981 0.7525 0.7525 0.8146 0.8146 0.9343 0.9343 1.1722 1.1722 1.8222 1.8222 1.8802 1.8802 2.1147 2.1147 2.2598 2.2598 2.5737 2.5737 3.1580 3.1580 3.2227 3.2227 3.5223 3.5223 5.3494 5.3494 6.7075 6.7075 7.5932 7.5932 7.9753 7.9753 8.6651 8.6651 9.0568 9.0568 9.5927 9.5927 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 0.0000 0.0000 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 0.2500 0.2390 ( 11354 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0683 -44.0683 -11.0912 -11.0912 -10.6521 -10.6521 -10.6062 -10.6062 -10.5460 -10.5460 -7.4467 -7.4467 -7.4387 -7.4387 -7.4374 -7.4374 -7.4291 -7.4291 -5.2705 -5.2705 -5.2667 -5.2667 -5.2618 -5.2618 -5.2521 -5.2521 -5.2450 -5.2450 -5.2405 -5.2405 -1.7211 -1.7211 -1.1377 -1.1377 -0.9855 -0.9855 -0.5291 -0.5291 0.2318 0.2318 0.4303 0.4303 0.5635 0.5635 0.7230 0.7230 0.8816 0.8816 1.3976 1.3976 1.7686 1.7686 1.8644 1.8644 2.1866 2.1866 2.2778 2.2778 2.6316 2.6316 3.0597 3.0597 3.1725 3.1725 3.4010 3.4010 5.3630 5.3630 6.9061 6.9061 7.6689 7.6689 7.8819 7.8819 8.6538 8.6538 9.1202 9.1202 9.2463 9.2463 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 0.0000 0.0000 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 0.2500 0.4779 ( 11352 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0685 -44.0685 -11.0613 -11.0613 -10.6341 -10.6341 -10.5928 -10.5928 -10.5255 -10.5255 -7.4478 -7.4478 -7.4402 -7.4402 -7.4311 -7.4311 -7.4146 -7.4146 -5.2741 -5.2741 -5.2621 -5.2621 -5.2596 -5.2596 -5.2482 -5.2482 -5.2374 -5.2374 -5.2279 -5.2279 -1.3893 -1.3893 -1.1419 -1.1419 -0.9689 -0.9689 -0.7860 -0.7860 0.0762 0.0762 0.3002 0.3002 0.4245 0.4245 0.5573 0.5573 0.9267 0.9267 1.5361 1.5361 1.5686 1.5686 1.9436 1.9436 2.2456 2.2456 2.3093 2.3093 2.7838 2.7838 2.8814 2.8814 3.1181 3.1181 3.1475 3.1475 5.3899 5.3899 7.0274 7.0274 7.4050 7.4050 8.2710 8.2710 8.4966 8.4966 8.7545 8.7545 9.0651 9.0651 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 0.0000 0.0000 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 0.2500 0.7169 ( 11355 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0686 -44.0686 -11.0370 -11.0370 -10.6196 -10.6196 -10.5820 -10.5820 -10.5088 -10.5088 -7.4515 -7.4515 -7.4399 -7.4399 -7.4275 -7.4275 -7.4002 -7.4002 -5.2862 -5.2862 -5.2665 -5.2665 -5.2579 -5.2579 -5.2400 -5.2400 -5.2280 -5.2280 -5.2077 -5.2077 -1.2437 -1.2437 -0.9788 -0.9788 -0.9422 -0.9422 -0.8458 -0.8458 -0.3390 -0.3390 0.2523 0.2523 0.3666 0.3666 0.6065 0.6065 0.8769 0.8769 1.3964 1.3964 1.5335 1.5335 2.0097 2.0097 2.3131 2.3131 2.3331 2.3331 2.6320 2.6320 2.8352 2.8352 3.0539 3.0539 3.2259 3.2259 5.4103 5.4103 6.5679 6.5679 7.8136 7.8136 7.8715 7.8715 8.3442 8.3442 8.5646 8.5646 9.1654 9.1654 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 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 11346 PWs) bands (ev): -80.0676 -80.0676 -48.9266 -48.9266 -44.7316 -44.7316 -44.0682 -44.0682 -11.0716 -11.0716 -10.6994 -10.6994 -10.5861 -10.5861 -10.5818 -10.5818 -7.4448 -7.4448 -7.4447 -7.4447 -7.4352 -7.4352 -7.4351 -7.4351 -5.2751 -5.2751 -5.2744 -5.2744 -5.2554 -5.2554 -5.2550 -5.2550 -5.2435 -5.2435 -5.2434 -5.2434 -1.6131 -1.6131 -1.0751 -1.0751 -1.0577 -1.0577 -0.7738 -0.7738 0.3319 0.3319 0.6395 0.6395 0.6977 0.6977 0.7485 0.7485 0.8811 0.8811 1.2458 1.2458 1.8624 1.8624 1.8715 1.8715 2.0097 2.0097 2.4667 2.4667 2.5498 2.5498 3.1217 3.1217 3.1375 3.1375 3.3533 3.3533 5.2249 5.2249 7.2122 7.2122 7.4550 7.4550 8.1495 8.1495 8.3658 8.3658 9.5496 9.5496 9.5923 9.5923 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 0.0000 0.0000 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 = 0.0000-0.5000 0.2390 ( 11318 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0683 -44.0683 -11.0609 -11.0609 -10.6883 -10.6883 -10.5786 -10.5786 -10.5744 -10.5744 -7.4479 -7.4479 -7.4382 -7.4382 -7.4374 -7.4374 -7.4284 -7.4284 -5.2720 -5.2720 -5.2674 -5.2674 -5.2625 -5.2625 -5.2529 -5.2529 -5.2430 -5.2430 -5.2379 -5.2379 -1.5261 -1.5261 -1.0481 -1.0481 -1.0289 -1.0289 -0.7628 -0.7628 0.2824 0.2824 0.3654 0.3654 0.6125 0.6125 0.7096 0.7096 0.7922 0.7922 1.4549 1.4549 1.7133 1.7133 1.8991 1.8991 2.0735 2.0735 2.3614 2.3614 2.6290 2.6290 3.1127 3.1127 3.1975 3.1975 3.3240 3.3240 5.2397 5.2397 7.1630 7.1630 7.3185 7.3185 8.2552 8.2552 8.3274 8.3274 9.2653 9.2653 9.3437 9.3437 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 0.0000 0.0000 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 = 0.0000-0.5000 0.4779 ( 11354 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0685 -44.0685 -11.0367 -11.0367 -10.6631 -10.6631 -10.5615 -10.5615 -10.5577 -10.5577 -7.4482 -7.4482 -7.4405 -7.4405 -7.4265 -7.4265 -7.4193 -7.4193 -5.2726 -5.2726 -5.2653 -5.2653 -5.2582 -5.2582 -5.2449 -5.2449 -5.2383 -5.2383 -5.2315 -5.2315 -1.3017 -1.3017 -1.0258 -1.0258 -0.9677 -0.9677 -0.7448 -0.7448 -0.1612 -0.1612 0.2205 0.2205 0.4646 0.4646 0.7592 0.7592 0.7850 0.7850 1.4487 1.4487 1.6456 1.6456 1.9633 1.9633 2.0532 2.0532 2.1514 2.1514 2.8350 2.8350 2.9972 2.9972 3.1696 3.1696 3.2340 3.2340 5.2736 5.2736 7.0493 7.0493 7.2082 7.2082 8.2919 8.2919 8.4707 8.4707 8.9350 8.9350 8.9830 8.9830 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 0.0000 0.0000 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 = 0.0000-0.5000 0.7169 ( 11348 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0686 -44.0686 -11.0170 -11.0170 -10.6428 -10.6428 -10.5477 -10.5477 -10.5442 -10.5442 -7.4462 -7.4462 -7.4433 -7.4433 -7.4173 -7.4173 -7.4134 -7.4134 -5.2679 -5.2679 -5.2650 -5.2650 -5.2588 -5.2588 -5.2529 -5.2529 -5.2242 -5.2242 -5.2207 -5.2207 -1.0433 -1.0433 -1.0035 -1.0035 -0.9822 -0.9822 -0.8093 -0.8093 -0.4598 -0.4598 0.2742 0.2742 0.3181 0.3181 0.7755 0.7755 1.0153 1.0153 1.2654 1.2654 1.6090 1.6090 1.7902 1.7902 2.0310 2.0310 2.2022 2.2022 2.7027 2.7027 2.8798 2.8798 3.1082 3.1082 3.2516 3.2516 5.3020 5.3020 7.1634 7.1634 7.2953 7.2953 8.2670 8.2670 8.3322 8.3322 8.6238 8.6238 8.8193 8.8193 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 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 11333 PWs) bands (ev): -80.0675 -80.0675 -48.9266 -48.9266 -44.7316 -44.7316 -44.0682 -44.0682 -11.0767 -11.0767 -10.6520 -10.6520 -10.6393 -10.6393 -10.5708 -10.5708 -7.4477 -7.4477 -7.4432 -7.4432 -7.4373 -7.4373 -7.4317 -7.4317 -5.2805 -5.2805 -5.2723 -5.2723 -5.2582 -5.2582 -5.2505 -5.2505 -5.2476 -5.2476 -5.2380 -5.2380 -1.6669 -1.6669 -1.1084 -1.1084 -1.0641 -1.0641 -0.4817 -0.4817 0.1151 0.1151 0.5753 0.5753 0.7077 0.7077 0.7414 0.7414 0.8286 0.8286 1.2660 1.2660 1.8654 1.8654 1.9811 1.9811 2.1190 2.1190 2.2690 2.2690 2.6087 2.6087 3.1503 3.1503 3.1827 3.1827 3.4064 3.4064 5.1392 5.1392 6.7907 6.7907 7.5952 7.5952 8.0109 8.0109 8.9629 8.9629 9.2650 9.2650 9.6581 9.6581 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 0.0000 0.0000 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 = 0.2500 0.2500 0.2390 ( 11342 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0683 -44.0683 -11.0654 -11.0654 -10.6442 -10.6442 -10.6305 -10.6305 -10.5621 -10.5621 -7.4478 -7.4478 -7.4387 -7.4387 -7.4366 -7.4366 -7.4290 -7.4290 -5.2732 -5.2732 -5.2667 -5.2667 -5.2596 -5.2596 -5.2522 -5.2522 -5.2431 -5.2431 -5.2413 -5.2413 -1.5583 -1.5583 -1.0950 -1.0950 -1.0572 -1.0572 -0.5601 -0.5601 0.1042 0.1042 0.4906 0.4906 0.5498 0.5498 0.7617 0.7617 0.9023 0.9023 1.1514 1.1514 1.7343 1.7343 2.0076 2.0076 2.2253 2.2253 2.2952 2.2952 2.6529 2.6529 3.0011 3.0011 3.1759 3.1759 3.3925 3.3925 5.1686 5.1686 7.0067 7.0067 7.4876 7.4876 8.0518 8.0518 8.7568 8.7568 9.2853 9.2853 9.4669 9.4669 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 0.0000 0.0000 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 = 0.2500 0.2500 0.4779 ( 11359 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0685 -44.0685 -11.0398 -11.0398 -10.6270 -10.6270 -10.6102 -10.6102 -10.5419 -10.5419 -7.4486 -7.4486 -7.4407 -7.4407 -7.4295 -7.4295 -7.4158 -7.4158 -5.2733 -5.2733 -5.2643 -5.2643 -5.2596 -5.2596 -5.2482 -5.2482 -5.2386 -5.2386 -5.2265 -5.2265 -1.2559 -1.2559 -1.0953 -1.0953 -1.0366 -1.0366 -0.7433 -0.7433 -0.0793 -0.0793 0.4663 0.4663 0.4781 0.4781 0.5225 0.5225 0.9814 0.9814 1.2447 1.2447 1.4741 1.4741 1.9221 1.9221 2.1821 2.1821 2.3256 2.3256 2.7725 2.7725 2.9024 2.9024 3.1922 3.1922 3.2502 3.2502 5.2239 5.2239 7.1078 7.1078 7.3920 7.3920 8.2934 8.2934 8.3798 8.3798 8.7893 8.7893 9.2488 9.2488 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 0.0000 0.0000 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 = 0.2500 0.2500 0.7169 ( 11373 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0686 -44.0686 -11.0193 -11.0193 -10.6134 -10.6134 -10.5936 -10.5936 -10.5253 -10.5253 -7.4514 -7.4514 -7.4411 -7.4411 -7.4249 -7.4249 -7.4031 -7.4031 -5.2829 -5.2829 -5.2656 -5.2656 -5.2597 -5.2597 -5.2451 -5.2451 -5.2299 -5.2299 -5.2056 -5.2056 -1.1619 -1.1619 -1.0227 -1.0227 -0.8380 -0.8380 -0.8325 -0.8325 -0.4228 -0.4228 0.2892 0.2892 0.5207 0.5207 0.5363 0.5363 1.0730 1.0730 1.2633 1.2633 1.4856 1.4856 1.6140 1.6140 2.1424 2.1424 2.2227 2.2227 2.7770 2.7770 2.9350 2.9350 3.1666 3.1666 3.2678 3.2678 5.2648 5.2648 6.7975 6.7975 7.6557 7.6557 7.9930 7.9930 8.3645 8.3645 8.4800 8.4800 9.0258 9.0258 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 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 11322 PWs) bands (ev): -80.0675 -80.0675 -48.9266 -48.9266 -44.7316 -44.7316 -44.0682 -44.0682 -11.0439 -11.0439 -10.6848 -10.6848 -10.6201 -10.6201 -10.5971 -10.5971 -7.4482 -7.4482 -7.4423 -7.4423 -7.4352 -7.4352 -7.4341 -7.4341 -5.2807 -5.2807 -5.2741 -5.2741 -5.2530 -5.2530 -5.2521 -5.2521 -5.2443 -5.2443 -5.2418 -5.2418 -1.4039 -1.4039 -1.1508 -1.1508 -1.0197 -1.0197 -0.7349 -0.7349 0.0523 0.0523 0.5090 0.5090 0.7103 0.7103 0.7843 0.7843 0.8212 0.8212 1.3436 1.3436 1.8127 1.8127 1.8523 1.8523 2.2020 2.2020 2.5074 2.5074 2.6629 2.6629 3.0617 3.0617 3.1242 3.1242 3.2905 3.2905 4.9637 4.9637 7.0782 7.0782 7.1504 7.1504 8.5726 8.5726 8.7945 8.7945 9.7273 9.7273 9.7548 9.7548 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 0.0000 0.0000 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 = 0.2500-0.5000 0.2390 ( 11314 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0683 -44.0683 -11.0351 -11.0351 -10.6735 -10.6735 -10.6101 -10.6101 -10.5899 -10.5899 -7.4486 -7.4486 -7.4384 -7.4384 -7.4360 -7.4360 -7.4290 -7.4290 -5.2752 -5.2752 -5.2668 -5.2668 -5.2578 -5.2578 -5.2516 -5.2516 -5.2438 -5.2438 -5.2401 -5.2401 -1.3315 -1.3315 -1.1321 -1.1321 -0.9932 -0.9932 -0.7241 -0.7241 -0.0337 -0.0337 0.4631 0.4631 0.7026 0.7026 0.7302 0.7302 0.8407 0.8407 1.1738 1.1738 1.6814 1.6814 1.8775 1.8775 2.2536 2.2536 2.4410 2.4410 2.6545 2.6545 2.9861 2.9861 3.2167 3.2167 3.3273 3.3273 4.9990 4.9990 7.1725 7.1725 7.2393 7.2393 8.4746 8.4746 8.5459 8.5459 9.4590 9.4590 9.4974 9.4974 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 0.0000 0.0000 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 = 0.2500-0.5000 0.4779 ( 11350 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0685 -44.0685 -11.0155 -11.0155 -10.6485 -10.6485 -10.5875 -10.5875 -10.5728 -10.5728 -7.4490 -7.4490 -7.4418 -7.4418 -7.4271 -7.4271 -7.4174 -7.4174 -5.2721 -5.2721 -5.2656 -5.2656 -5.2599 -5.2599 -5.2517 -5.2517 -5.2353 -5.2353 -5.2268 -5.2268 -1.1551 -1.1551 -1.0930 -1.0930 -0.9531 -0.9531 -0.7086 -0.7086 -0.2464 -0.2464 0.4041 0.4041 0.5725 0.5725 0.6896 0.6896 0.8241 0.8241 1.1988 1.1988 1.3692 1.3692 1.9738 1.9738 2.0772 2.0772 2.1638 2.1638 2.8304 2.8304 2.9485 2.9485 3.2608 3.2608 3.3209 3.3209 5.0731 5.0731 7.1969 7.1969 7.3316 7.3316 8.3066 8.3066 8.3954 8.3954 8.9837 8.9837 9.0188 9.0188 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 0.0000 0.0000 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 = 0.2500-0.5000 0.7169 ( 11364 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0686 -44.0686 -10.9997 -10.9997 -10.6289 -10.6289 -10.5693 -10.5693 -10.5580 -10.5580 -7.4488 -7.4488 -7.4457 -7.4457 -7.4196 -7.4196 -7.4077 -7.4077 -5.2741 -5.2741 -5.2680 -5.2680 -5.2608 -5.2608 -5.2583 -5.2583 -5.2217 -5.2217 -5.2082 -5.2082 -1.0736 -1.0736 -0.9696 -0.9696 -0.9548 -0.9548 -0.7466 -0.7466 -0.3879 -0.3879 0.3525 0.3525 0.4384 0.4384 0.7040 0.7040 1.0278 1.0278 1.1459 1.1459 1.4337 1.4337 1.6246 1.6246 1.8200 1.8200 2.0976 2.0976 2.8790 2.8790 3.0060 3.0060 3.2518 3.2518 3.3001 3.3001 5.1292 5.1292 7.1750 7.1750 7.3367 7.3367 8.2696 8.2696 8.3601 8.3601 8.5111 8.5111 8.6293 8.6293 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 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 11344 PWs) bands (ev): -80.0675 -80.0675 -48.9266 -48.9266 -44.7316 -44.7316 -44.0682 -44.0682 -11.0110 -11.0110 -10.6659 -10.6659 -10.6536 -10.6536 -10.6224 -10.6224 -7.4499 -7.4499 -7.4419 -7.4419 -7.4351 -7.4351 -7.4333 -7.4333 -5.2841 -5.2841 -5.2752 -5.2752 -5.2513 -5.2513 -5.2503 -5.2503 -5.2437 -5.2437 -5.2410 -5.2410 -1.2071 -1.2071 -0.9985 -0.9985 -0.9965 -0.9965 -0.7058 -0.7058 -0.5208 -0.5208 0.6964 0.6964 0.7029 0.7029 0.7365 0.7365 0.7679 0.7679 1.4269 1.4269 1.6125 1.6125 1.8366 1.8366 2.4562 2.4562 2.7219 2.7219 2.7598 2.7598 2.8227 2.8227 3.1098 3.1098 3.2340 3.2340 4.7302 4.7302 6.9220 6.9220 7.0310 7.0310 8.8543 8.8543 9.1037 9.1037 9.9485 9.9485 10.3356 10.3357 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 0.0000 0.0000 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 =-0.5000-0.5000 0.2390 ( 11296 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0683 -44.0683 -11.0050 -11.0050 -10.6527 -10.6527 -10.6402 -10.6402 -10.6172 -10.6172 -7.4493 -7.4493 -7.4382 -7.4382 -7.4351 -7.4351 -7.4295 -7.4295 -5.2772 -5.2772 -5.2667 -5.2667 -5.2520 -5.2520 -5.2503 -5.2503 -5.2455 -5.2455 -5.2431 -5.2431 -1.1926 -1.1926 -0.9785 -0.9785 -0.9760 -0.9760 -0.6966 -0.6966 -0.4702 -0.4702 0.6415 0.6415 0.6733 0.6733 0.7511 0.7511 0.8143 0.8143 1.1591 1.1591 1.6484 1.6484 1.6803 1.6803 2.4307 2.4307 2.5376 2.5376 2.6795 2.6795 2.8758 2.8758 3.2178 3.2178 3.3139 3.3139 4.7858 4.7858 7.1732 7.1732 7.1762 7.1762 8.6728 8.6728 8.7829 8.7829 9.5790 9.5790 9.6812 9.6812 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 0.0000 0.0000 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 =-0.5000-0.5000 0.4779 ( 11328 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0685 -44.0685 -10.9914 -10.9914 -10.6229 -10.6229 -10.6098 -10.6098 -10.6054 -10.6054 -7.4497 -7.4497 -7.4429 -7.4429 -7.4272 -7.4272 -7.4159 -7.4159 -5.2724 -5.2724 -5.2646 -5.2646 -5.2600 -5.2600 -5.2577 -5.2577 -5.2335 -5.2335 -5.2236 -5.2236 -1.1579 -1.1579 -0.9434 -0.9434 -0.9396 -0.9396 -0.6760 -0.6760 -0.3551 -0.3551 0.6091 0.6091 0.6101 0.6101 0.6963 0.6963 0.8426 0.8426 0.9159 0.9159 1.2744 1.2744 1.8385 1.8385 2.0390 2.0390 2.1319 2.1319 2.9161 2.9161 2.9504 2.9504 3.3078 3.3078 3.3741 3.3741 4.8918 4.8918 7.2977 7.2977 7.4742 7.4742 8.3748 8.3748 8.4286 8.4286 8.8790 8.8790 8.9814 8.9814 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 0.0000 0.0000 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 =-0.5000-0.5000 0.7169 ( 11380 PWs) bands (ev): -80.0675 -80.0675 -48.9267 -48.9267 -44.7316 -44.7316 -44.0686 -44.0686 -10.9805 -10.9805 -10.5985 -10.5985 -10.5961 -10.5961 -10.5849 -10.5849 -7.4508 -7.4508 -7.4486 -7.4486 -7.4194 -7.4194 -7.4044 -7.4044 -5.2817 -5.2817 -5.2702 -5.2702 -5.2619 -5.2619 -5.2603 -5.2603 -5.2179 -5.2179 -5.2007 -5.2007 -1.1269 -1.1269 -0.9290 -0.9290 -0.9244 -0.9244 -0.6596 -0.6596 -0.2614 -0.2614 0.3923 0.3923 0.6027 0.6027 0.6302 0.6302 0.9959 0.9959 1.0387 1.0387 1.1344 1.1344 1.5977 1.5977 1.6890 1.6890 1.9744 1.9744 3.0164 3.0164 3.0713 3.0713 3.3613 3.3613 3.3757 3.3757 4.9675 4.9675 7.1393 7.1393 7.3893 7.3893 8.3189 8.3189 8.3223 8.3223 8.4153 8.4153 8.6049 8.6049 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 0.0000 0.0000 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 4.0026 ev ! total energy = -631.26916412 Ry Harris-Foulkes estimate = -631.26916412 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -382.54975652 Ry hartree contribution = 222.44703040 Ry xc contribution = -138.39880344 Ry ewald contribution = -332.76763456 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Tl2PdCl4.save init_run : 3.38s CPU 3.63s WALL ( 1 calls) electrons : 89.70s CPU 92.83s WALL ( 1 calls) Called by init_run: wfcinit : 2.41s CPU 2.49s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 73.95s CPU 74.79s WALL ( 10 calls) sum_band : 13.75s CPU 14.98s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.10s WALL ( 10 calls) newd : 1.93s CPU 3.05s WALL ( 10 calls) mix_rho : 0.06s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.20s WALL ( 504 calls) cegterg : 71.14s CPU 71.95s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.91s WALL ( 240 calls) addusdens : 1.32s CPU 2.41s WALL ( 10 calls) Called by *egterg: h_psi : 50.24s CPU 50.92s WALL ( 974 calls) s_psi : 2.76s CPU 2.83s WALL ( 974 calls) g_psi : 0.05s CPU 0.06s WALL ( 710 calls) cdiaghg : 14.03s CPU 13.95s WALL ( 926 calls) cegterg:over : 2.42s CPU 2.40s WALL ( 710 calls) cegterg:upda : 1.56s CPU 1.60s WALL ( 710 calls) cegterg:last : 0.56s CPU 0.64s WALL ( 240 calls) cdiaghg:chol : 0.67s CPU 0.62s WALL ( 926 calls) cdiaghg:inve : 0.39s CPU 0.41s WALL ( 926 calls) cdiaghg:para : 0.78s CPU 0.81s WALL ( 1852 calls) Called by h_psi: h_psi:vloc : 43.96s CPU 44.69s WALL ( 974 calls) h_psi:vnl : 6.15s CPU 6.12s WALL ( 974 calls) add_vuspsi : 3.12s CPU 3.23s WALL ( 974 calls) General routines calbec : 4.14s CPU 3.97s WALL ( 1214 calls) fft : 0.38s CPU 0.37s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 50.05s CPU 50.76s WALL ( 256532 calls) interpolate : 0.10s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 30.02s CPU 30.72s WALL ( 256916 calls) PWSCF : 1m40.65s CPU 1m56.54s WALL This run was terminated on: 9:30:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=