Program PWSCF v.5.1.1 starts on 23Jul2015 at 11:33:45 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 43 12 1239 903 144 Max 54 44 13 1241 918 147 Sum 2547 2071 603 59517 43757 6963 bravais-lattice index = 14 lattice parameter (alat) = 10.8635 a.u. unit-cell volume = 792.9966 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.863513 celldm(2)= 1.000000 celldm(3)= 0.619268 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.048817 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.048817 0.998808 0.000000 ) a(3) = ( 0.000000 0.000000 0.619268 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.048876 -0.000000 ) b(2) = ( 0.000000 1.001194 -0.000000 ) b(3) = ( 0.000000 0.000000 1.614810 ) PseudoPot. # 1 for Cl read from file: /home/autes/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 PseudoPot. # 2 for Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Cl 7.00 35.45300 Cl( 1.00) Os 16.00 190.23000 Os( 1.00) 4 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 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2691350), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5382701), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8074051), wk = 0.0104167 k( 5) = ( 0.0000000 0.2502984 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2502984 0.2691350), wk = 0.0416667 k( 7) = ( 0.0000000 0.2502984 0.5382701), wk = 0.0416667 k( 8) = ( 0.0000000 0.2502984 -0.8074051), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5005969 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5005969 0.2691350), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5005969 0.5382701), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5005969 -0.8074051), wk = 0.0104167 k( 13) = ( 0.2500000 0.0122189 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.0122189 0.2691350), wk = 0.0416667 k( 15) = ( 0.2500000 0.0122189 0.5382701), wk = 0.0416667 k( 16) = ( 0.2500000 0.0122189 -0.8074051), wk = 0.0208333 k( 17) = ( 0.2500000 0.2625173 -0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.2625173 0.2691350), wk = 0.0416667 k( 19) = ( 0.2500000 0.2625173 0.5382701), wk = 0.0416667 k( 20) = ( 0.2500000 0.2625173 -0.8074051), wk = 0.0208333 k( 21) = ( 0.2500000 -0.4883779 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 -0.4883779 0.2691350), wk = 0.0416667 k( 23) = ( 0.2500000 -0.4883779 0.5382701), wk = 0.0416667 k( 24) = ( 0.2500000 -0.4883779 -0.8074051), wk = 0.0208333 k( 25) = ( 0.2500000 -0.2380795 -0.0000000), wk = 0.0208333 k( 26) = ( 0.2500000 -0.2380795 0.2691350), wk = 0.0416667 k( 27) = ( 0.2500000 -0.2380795 0.5382701), wk = 0.0416667 k( 28) = ( 0.2500000 -0.2380795 -0.8074051), wk = 0.0208333 k( 29) = ( -0.5000000 -0.0244378 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.0244378 0.2691350), wk = 0.0208333 k( 31) = ( -0.5000000 -0.0244378 0.5382701), wk = 0.0208333 k( 32) = ( -0.5000000 -0.0244378 -0.8074051), wk = 0.0104167 k( 33) = ( -0.5000000 0.2258606 0.0000000), wk = 0.0208333 k( 34) = ( -0.5000000 0.2258606 0.2691350), wk = 0.0416667 k( 35) = ( -0.5000000 0.2258606 0.5382701), wk = 0.0416667 k( 36) = ( -0.5000000 0.2258606 -0.8074051), wk = 0.0208333 k( 37) = ( -0.5000000 -0.5250347 0.0000000), wk = 0.0104167 k( 38) = ( -0.5000000 -0.5250347 0.2691350), wk = 0.0208333 k( 39) = ( -0.5000000 -0.5250347 0.5382701), wk = 0.0208333 k( 40) = ( -0.5000000 -0.5250347 -0.8074051), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0416667 k( 15) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0208333 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0416667 k( 23) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 24) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0208333 k( 26) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0416667 k( 27) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 28) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0208333 k( 29) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0208333 k( 31) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 32) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 34) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0416667 k( 35) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 36) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 59517 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 43757 G-vectors FFT dimensions: ( 54, 54, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 248, 52) NL pseudopotentials 0.32 Mb ( 124, 170) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1241) G-vector shells 0.00 Mb ( 637) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 248, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.27 Mb ( 170, 2, 52) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 43.99972, renormalised to 44.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 40.4 secs per-process dynamical memory: 43.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.01E-04, avg # of iterations = 2.1 total cpu time spent up to now is 65.1 secs total energy = -338.33153668 Ry Harris-Foulkes estimate = -338.41806995 Ry estimated scf accuracy < 0.20902264 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 76.0 secs total energy = -338.36365702 Ry Harris-Foulkes estimate = -338.39554019 Ry estimated scf accuracy < 0.11917787 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 2.0 total cpu time spent up to now is 86.2 secs total energy = -338.37741889 Ry Harris-Foulkes estimate = -338.38044880 Ry estimated scf accuracy < 0.01371960 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 3.5 total cpu time spent up to now is 98.9 secs total energy = -338.37938585 Ry Harris-Foulkes estimate = -338.38021917 Ry estimated scf accuracy < 0.00306191 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-06, avg # of iterations = 2.5 total cpu time spent up to now is 109.3 secs total energy = -338.37956947 Ry Harris-Foulkes estimate = -338.37964185 Ry estimated scf accuracy < 0.00083558 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 2.5 total cpu time spent up to now is 123.5 secs total energy = -338.37964518 Ry Harris-Foulkes estimate = -338.37964837 Ry estimated scf accuracy < 0.00007315 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 1.9 total cpu time spent up to now is 134.6 secs total energy = -338.37965140 Ry Harris-Foulkes estimate = -338.37965209 Ry estimated scf accuracy < 0.00000576 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 146.7 secs total energy = -338.37965238 Ry Harris-Foulkes estimate = -338.37965268 Ry estimated scf accuracy < 0.00000159 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 159.2 secs total energy = -338.37965271 Ry Harris-Foulkes estimate = -338.37965265 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 171.3 secs total energy = -338.37965274 Ry Harris-Foulkes estimate = -338.37965272 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-11, avg # of iterations = 2.0 total cpu time spent up to now is 183.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5417 PWs) bands (ev): -81.1248 -81.1248 -49.5208 -49.5208 -37.4294 -37.4294 -37.2704 -37.2704 -11.3020 -11.3020 -10.2612 -10.2612 -9.6308 -9.6308 -9.3018 -9.3018 -1.3453 -1.3453 -0.7023 -0.7023 -0.2187 -0.2187 -0.0819 -0.0819 1.1573 1.1573 1.4660 1.4660 1.6879 1.6879 2.1832 2.1832 3.4465 3.4465 3.5802 3.5802 3.6459 3.6459 3.8287 3.8287 3.9162 3.9162 5.1452 5.1452 5.5539 5.5539 7.6432 7.6432 8.3696 8.3696 10.4610 10.4610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2691 ( 5442 PWs) bands (ev): -81.1247 -81.1247 -49.5217 -49.5217 -37.4323 -37.4323 -37.2741 -37.2741 -11.1280 -11.1280 -10.3106 -10.3106 -9.6206 -9.6206 -9.2524 -9.2524 -1.0818 -1.0818 -0.6234 -0.6234 -0.1608 -0.1608 0.1183 0.1183 0.5597 0.5597 0.8463 0.8463 1.7213 1.7213 2.1831 2.1831 3.2382 3.2382 3.4366 3.4366 3.5870 3.5870 3.6241 3.6241 4.3298 4.3298 5.0866 5.0866 5.4974 5.4974 7.2154 7.2154 8.1907 8.1907 11.1174 11.1174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5383 ( 5460 PWs) bands (ev): -81.1244 -81.1244 -49.5236 -49.5236 -37.4389 -37.4389 -37.2804 -37.2804 -10.7202 -10.7202 -10.4089 -10.4089 -9.6418 -9.6418 -9.1493 -9.1493 -0.9247 -0.9247 -0.4487 -0.4487 -0.2416 -0.2416 0.2029 0.2029 0.3205 0.3205 0.7296 0.7296 1.4565 1.4565 2.3552 2.3552 2.4303 2.4303 2.8170 2.8170 3.1646 3.1646 3.3599 3.3599 4.5355 4.5355 5.0765 5.0765 5.5911 5.5911 7.3276 7.3276 7.8178 7.8178 11.8783 11.8783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8074 ( 5488 PWs) bands (ev): -81.1243 -81.1243 -49.5245 -49.5245 -37.4425 -37.4425 -37.2832 -37.2832 -10.4592 -10.4592 -10.4541 -10.4541 -9.7030 -9.7030 -9.0955 -9.0955 -1.3835 -1.3835 -0.3007 -0.3007 -0.0291 -0.0291 0.4177 0.4177 0.6609 0.6609 0.6946 0.6946 1.4139 1.4139 2.0214 2.0214 2.0620 2.0620 2.5704 2.5704 3.0659 3.0659 3.1079 3.1079 4.2612 4.2612 5.1106 5.1106 5.6811 5.6811 7.6125 7.6125 7.7899 7.7899 12.0987 12.0987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2503-0.0000 ( 5447 PWs) bands (ev): -81.1249 -81.1249 -49.5208 -49.5208 -37.4295 -37.4295 -37.2705 -37.2705 -11.2560 -11.2560 -10.2905 -10.2905 -9.6183 -9.6183 -9.3652 -9.3652 -1.2123 -1.2123 -0.7042 -0.7042 -0.1742 -0.1742 0.0869 0.0869 0.9921 0.9921 1.5322 1.5322 1.9139 1.9139 2.1646 2.1646 2.8684 2.8684 3.4203 3.4203 3.6703 3.6703 3.7786 3.7786 3.8173 3.8173 5.2170 5.2170 5.5519 5.5519 7.6492 7.6492 8.4717 8.4717 11.1255 11.1255 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2503 0.2691 ( 5450 PWs) bands (ev): -81.1247 -81.1247 -49.5217 -49.5217 -37.4323 -37.4323 -37.2741 -37.2741 -11.0851 -11.0851 -10.3336 -10.3336 -9.6052 -9.6052 -9.3164 -9.3164 -0.9435 -0.9435 -0.6465 -0.6465 -0.0979 -0.0979 0.2646 0.2646 0.5631 0.5631 0.7689 0.7689 1.7372 1.7372 2.1334 2.1334 3.0384 3.0384 3.3357 3.3357 3.4124 3.4124 3.5904 3.5904 4.3720 4.3720 5.0982 5.0982 5.4823 5.4823 7.2330 7.2330 8.3878 8.3878 11.6334 11.6334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2503 0.5383 ( 5471 PWs) bands (ev): -81.1244 -81.1244 -49.5236 -49.5236 -37.4389 -37.4389 -37.2805 -37.2805 -10.6908 -10.6908 -10.4221 -10.4221 -9.6096 -9.6096 -9.2130 -9.2130 -0.9294 -0.9294 -0.3937 -0.3937 -0.1160 -0.1160 0.0825 0.0825 0.2467 0.2467 0.9055 0.9055 1.3993 1.3993 2.1069 2.1069 2.5310 2.5310 2.8461 2.8461 3.2232 3.2232 3.3510 3.3510 4.5301 4.5301 5.0081 5.0081 5.4906 5.4906 7.3254 7.3254 8.1744 8.1744 12.1773 12.1773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2503-0.8074 ( 5476 PWs) bands (ev): -81.1243 -81.1243 -49.5245 -49.5245 -37.4425 -37.4425 -37.2832 -37.2832 -10.4755 -10.4755 -10.4359 -10.4359 -9.6486 -9.6486 -9.1586 -9.1586 -1.4106 -1.4106 -0.2410 -0.2410 -0.0742 -0.0742 0.3702 0.3702 0.6023 0.6023 0.6739 0.6739 1.5303 1.5303 2.0246 2.0246 2.2126 2.2126 2.4220 2.4220 3.1526 3.1526 3.1624 3.1624 4.2693 4.2693 5.0370 5.0370 5.5257 5.5257 7.6657 7.6657 8.1285 8.1285 12.2160 12.2160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5006 0.0000 ( 5452 PWs) bands (ev): -81.1249 -81.1249 -49.5208 -49.5208 -37.4295 -37.4295 -37.2705 -37.2705 -11.2053 -11.2053 -10.3234 -10.3234 -9.6087 -9.6087 -9.4260 -9.4260 -1.1350 -1.1350 -0.7070 -0.7070 0.0329 0.0329 0.3954 0.3954 0.7006 0.7006 1.5852 1.5852 1.9850 1.9850 2.1296 2.1296 2.4674 2.4674 3.3436 3.3436 3.4799 3.4799 3.7321 3.7321 3.8155 3.8155 5.2273 5.2273 5.5520 5.5520 7.6600 7.6600 8.5490 8.5490 12.1290 12.1296 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5006 0.2691 ( 5460 PWs) bands (ev): -81.1247 -81.1247 -49.5217 -49.5217 -37.4323 -37.4323 -37.2741 -37.2741 -11.0375 -11.0375 -10.3603 -10.3603 -9.5858 -9.5858 -9.3849 -9.3849 -0.8560 -0.8560 -0.6461 -0.6461 0.0752 0.0752 0.4203 0.4203 0.5899 0.5899 0.7126 0.7126 1.4503 1.4503 2.2739 2.2739 2.7411 2.7411 3.2428 3.2428 3.4407 3.4407 3.4619 3.4619 4.3804 4.3804 5.1143 5.1143 5.4849 5.4849 7.2543 7.2543 8.5290 8.5290 12.5072 12.5072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5006 0.5383 ( 5466 PWs) bands (ev): -81.1244 -81.1244 -49.5236 -49.5236 -37.4389 -37.4389 -37.2804 -37.2804 -10.6572 -10.6572 -10.4391 -10.4391 -9.5624 -9.5624 -9.2919 -9.2919 -0.9308 -0.9308 -0.3586 -0.3586 -0.0317 -0.0317 0.0607 0.0607 0.2140 0.2140 1.0689 1.0689 1.3323 1.3323 1.8063 1.8063 2.5778 2.5778 3.0107 3.0107 3.1335 3.1335 3.4062 3.4062 4.5311 4.5311 4.9782 4.9782 5.3678 5.3678 7.3418 7.3418 8.4855 8.4855 12.5610 12.5610 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 0.0420 0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5006-0.8074 ( 5504 PWs) bands (ev): -81.1243 -81.1243 -49.5245 -49.5245 -37.4426 -37.4426 -37.2832 -37.2832 -10.4826 -10.4826 -10.4268 -10.4268 -9.5753 -9.5753 -9.2407 -9.2407 -1.4428 -1.4428 -0.3313 -0.3313 0.2198 0.2198 0.2251 0.2251 0.5418 0.5418 0.6657 0.6657 1.6081 1.6081 1.8291 1.8291 2.0331 2.0331 2.7969 2.7969 3.2277 3.2277 3.2737 3.2737 4.2589 4.2589 4.9204 4.9204 5.3422 5.3422 7.6967 7.6967 8.5155 8.5155 12.4077 12.4077 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 0.2237 0.2237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0122-0.0000 ( 5447 PWs) bands (ev): -81.1249 -81.1249 -49.5208 -49.5208 -37.4295 -37.4295 -37.2705 -37.2705 -11.2560 -11.2560 -10.2905 -10.2905 -9.6183 -9.6183 -9.3652 -9.3652 -1.2123 -1.2123 -0.7042 -0.7042 -0.1742 -0.1742 0.0869 0.0869 0.9921 0.9921 1.5322 1.5322 1.9139 1.9139 2.1646 2.1646 2.8684 2.8684 3.4203 3.4203 3.6703 3.6703 3.7786 3.7786 3.8173 3.8173 5.2170 5.2170 5.5519 5.5519 7.6492 7.6492 8.4717 8.4717 11.1255 11.1256 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0122 0.2691 ( 5450 PWs) bands (ev): -81.1247 -81.1247 -49.5217 -49.5217 -37.4323 -37.4323 -37.2741 -37.2741 -11.0851 -11.0851 -10.3336 -10.3336 -9.6052 -9.6052 -9.3164 -9.3164 -0.9435 -0.9435 -0.6465 -0.6465 -0.0979 -0.0979 0.2646 0.2646 0.5631 0.5631 0.7689 0.7689 1.7372 1.7372 2.1334 2.1334 3.0384 3.0384 3.3357 3.3357 3.4124 3.4124 3.5904 3.5904 4.3720 4.3720 5.0982 5.0982 5.4823 5.4823 7.2330 7.2330 8.3878 8.3878 11.6334 11.6334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0122 0.5383 ( 5471 PWs) bands (ev): -81.1244 -81.1244 -49.5236 -49.5236 -37.4389 -37.4389 -37.2805 -37.2805 -10.6908 -10.6908 -10.4221 -10.4221 -9.6096 -9.6096 -9.2130 -9.2130 -0.9294 -0.9294 -0.3937 -0.3937 -0.1160 -0.1160 0.0825 0.0825 0.2467 0.2467 0.9055 0.9055 1.3993 1.3993 2.1069 2.1069 2.5310 2.5310 2.8461 2.8461 3.2232 3.2232 3.3510 3.3510 4.5301 4.5301 5.0081 5.0081 5.4906 5.4906 7.3254 7.3254 8.1744 8.1744 12.1773 12.1773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0122-0.8074 ( 5476 PWs) bands (ev): -81.1243 -81.1243 -49.5245 -49.5245 -37.4425 -37.4425 -37.2832 -37.2832 -10.4755 -10.4755 -10.4359 -10.4359 -9.6486 -9.6486 -9.1586 -9.1586 -1.4106 -1.4106 -0.2410 -0.2410 -0.0742 -0.0742 0.3702 0.3702 0.6023 0.6023 0.6739 0.6739 1.5303 1.5303 2.0246 2.0246 2.2126 2.2126 2.4220 2.4220 3.1526 3.1526 3.1624 3.1624 4.2693 4.2693 5.0370 5.0370 5.5257 5.5257 7.6657 7.6657 8.1285 8.1285 12.2160 12.2160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2625-0.0000 ( 5442 PWs) bands (ev): -81.1249 -81.1249 -49.5208 -49.5208 -37.4295 -37.4295 -37.2705 -37.2705 -11.2155 -11.2155 -10.2924 -10.2924 -9.6130 -9.6130 -9.4449 -9.4449 -1.1075 -1.1075 -0.7040 -0.7040 0.0329 0.0329 0.2345 0.2345 0.8762 0.8762 1.5586 1.5586 1.9599 1.9599 2.1527 2.1527 2.6632 2.6632 2.9137 2.9137 3.6225 3.6225 3.7523 3.7523 3.8131 3.8131 5.2841 5.2841 5.6346 5.6346 7.6309 7.6309 8.4702 8.4702 11.9295 11.9296 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 0.9537 0.9537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2625 0.2691 ( 5454 PWs) bands (ev): -81.1247 -81.1247 -49.5217 -49.5217 -37.4323 -37.4323 -37.2741 -37.2741 -11.0469 -11.0469 -10.3391 -10.3391 -9.5880 -9.5880 -9.3956 -9.3956 -0.8495 -0.8495 -0.6642 -0.6642 0.0626 0.0626 0.4083 0.4083 0.5466 0.5466 0.7434 0.7434 1.7619 1.7619 1.9524 1.9524 3.0181 3.0181 3.0693 3.0693 3.3989 3.3989 3.4311 3.4311 4.4161 4.4161 5.0932 5.0932 5.4638 5.4638 7.3162 7.3162 8.5212 8.5212 12.3557 12.3558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2625 0.5383 ( 5467 PWs) bands (ev): -81.1244 -81.1244 -49.5236 -49.5236 -37.4389 -37.4389 -37.2804 -37.2804 -10.6630 -10.6630 -10.4322 -10.4322 -9.5626 -9.5626 -9.2924 -9.2924 -0.9382 -0.9382 -0.3920 -0.3920 -0.0675 -0.0675 0.0884 0.0884 0.2380 0.2380 1.0612 1.0612 1.4356 1.4356 1.7820 1.7820 2.6509 2.6509 2.8103 2.8103 3.2716 3.2716 3.3661 3.3661 4.5058 4.5058 4.9717 4.9717 5.3577 5.3577 7.4000 7.4000 8.4824 8.4824 12.2839 12.2840 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 0.0843 0.0843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2625-0.8074 ( 5464 PWs) bands (ev): -81.1243 -81.1243 -49.5245 -49.5245 -37.4425 -37.4425 -37.2832 -37.2832 -10.4807 -10.4807 -10.4287 -10.4287 -9.5771 -9.5771 -9.2386 -9.2386 -1.4264 -1.4264 -0.3325 -0.3325 0.1682 0.1682 0.2263 0.2263 0.5129 0.5129 0.6582 0.6582 1.6707 1.6707 1.8166 1.8166 2.2821 2.2821 2.5015 2.5015 3.2543 3.2543 3.2734 3.2734 4.2683 4.2683 4.9739 4.9739 5.3914 5.3914 7.6721 7.6721 8.4727 8.4727 12.0430 12.0431 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 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4884 0.0000 ( 5450 PWs) bands (ev): -81.1249 -81.1249 -49.5208 -49.5208 -37.4295 -37.4295 -37.2705 -37.2705 -11.1707 -11.1707 -10.3241 -10.3241 -9.6954 -9.6954 -9.3897 -9.3897 -1.0779 -1.0779 -0.7092 -0.7092 -0.2786 -0.2786 0.4921 0.4921 1.0949 1.0949 1.6156 1.6156 2.0525 2.0525 2.1423 2.1423 2.5749 2.5749 2.9019 2.9019 3.4166 3.4166 3.7119 3.7119 3.7512 3.7512 5.3438 5.3438 5.7377 5.7377 7.6325 7.6325 8.0861 8.0861 11.9816 11.9816 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 0.2039 0.2039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4884 0.2691 ( 5465 PWs) bands (ev): -81.1247 -81.1247 -49.5217 -49.5217 -37.4323 -37.4323 -37.2741 -37.2741 -11.0056 -11.0056 -10.3637 -10.3637 -9.6671 -9.6671 -9.3413 -9.3413 -0.8324 -0.8324 -0.6800 -0.6800 -0.2376 -0.2376 0.5188 0.5188 0.6594 0.6594 0.8189 0.8189 1.8513 1.8513 2.2699 2.2699 2.6835 2.6835 3.1328 3.1328 3.2516 3.2516 3.4255 3.4255 4.4493 4.4493 5.1307 5.1307 5.5999 5.5999 7.2849 7.2849 8.2045 8.2045 12.2244 12.2244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4884 0.5383 ( 5472 PWs) bands (ev): -81.1244 -81.1244 -49.5236 -49.5236 -37.4389 -37.4389 -37.2805 -37.2805 -10.6361 -10.6361 -10.4457 -10.4457 -9.6217 -9.6217 -9.2400 -9.2400 -0.9799 -0.9799 -0.4630 -0.4630 -0.1735 -0.1735 -0.0483 -0.0483 0.1876 0.1876 1.2208 1.2208 1.4022 1.4022 2.1582 2.1582 2.6733 2.6733 2.9208 2.9208 3.1463 3.1463 3.5113 3.5113 4.5490 4.5490 4.9602 4.9602 5.3763 5.3763 7.3654 7.3654 8.3713 8.3713 11.7675 11.7675 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 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4884-0.8074 ( 5462 PWs) bands (ev): -81.1243 -81.1243 -49.5245 -49.5245 -37.4425 -37.4425 -37.2832 -37.2832 -10.4938 -10.4938 -10.4134 -10.4134 -9.6147 -9.6147 -9.1872 -9.1872 -1.4892 -1.4892 -0.3988 -0.3988 -0.1058 -0.1058 0.1971 0.1971 0.3822 0.3822 0.6609 0.6609 1.7513 1.7513 2.2314 2.2314 2.3400 2.3400 2.7613 2.7613 3.2863 3.2863 3.4397 3.4397 4.2629 4.2629 4.9341 4.9341 5.2991 5.2991 7.6862 7.6862 8.4591 8.4591 11.5102 11.5102 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 0.8723 0.8723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2381-0.0000 ( 5457 PWs) bands (ev): -81.1249 -81.1249 -49.5208 -49.5208 -37.4295 -37.4295 -37.2705 -37.2705 -11.2149 -11.2149 -10.3200 -10.3200 -9.6761 -9.6761 -9.3335 -9.3335 -1.1307 -1.1307 -0.7077 -0.7077 -0.4947 -0.4947 0.2450 0.2450 1.2160 1.2160 1.5869 1.5869 2.1184 2.1184 2.1911 2.1911 2.7812 2.7812 3.1857 3.1857 3.5809 3.5809 3.6971 3.6971 3.7537 3.7537 5.3356 5.3356 5.6711 5.6711 7.6435 7.6435 8.0336 8.0336 11.2292 11.2292 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 0.3180 0.3180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2381 0.2691 ( 5449 PWs) bands (ev): -81.1247 -81.1247 -49.5217 -49.5217 -37.4323 -37.4323 -37.2741 -37.2741 -11.0474 -11.0474 -10.3559 -10.3559 -9.6631 -9.6631 -9.2822 -9.2822 -0.9028 -0.9028 -0.6878 -0.6878 -0.3321 -0.3321 0.3568 0.3568 0.5826 0.5826 0.8695 0.8695 1.9778 1.9778 2.2328 2.2328 2.8383 2.8383 3.3192 3.3192 3.3747 3.3747 3.5048 3.5048 4.4374 4.4374 5.1297 5.1297 5.6045 5.6045 7.1817 7.1817 8.0877 8.0877 11.6216 11.6216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2381 0.5383 ( 5465 PWs) bands (ev): -81.1244 -81.1244 -49.5236 -49.5236 -37.4389 -37.4389 -37.2804 -37.2804 -10.6675 -10.6675 -10.4324 -10.4324 -9.6539 -9.6539 -9.1749 -9.1749 -0.9796 -0.9796 -0.5521 -0.5521 -0.1013 -0.1013 0.0506 0.0506 0.1054 0.1054 1.0806 1.0806 1.3439 1.3439 2.4049 2.4049 2.5845 2.5845 2.9109 2.9109 3.2126 3.2126 3.4796 3.4796 4.5600 4.5600 4.9862 4.9862 5.5077 5.5077 7.2635 7.2635 8.0722 8.0722 11.6947 11.6947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2381-0.8074 ( 5462 PWs) bands (ev): -81.1243 -81.1243 -49.5245 -49.5245 -37.4425 -37.4425 -37.2832 -37.2832 -10.4910 -10.4910 -10.4180 -10.4180 -9.6747 -9.6747 -9.1187 -9.1187 -1.4655 -1.4655 -0.3958 -0.3958 -0.2301 -0.2301 0.3299 0.3299 0.4691 0.4691 0.6745 0.6745 1.6308 1.6308 2.2904 2.2904 2.4385 2.4385 2.6164 2.6164 3.1429 3.1429 3.3366 3.3366 4.2751 4.2751 5.0361 5.0361 5.4461 5.4461 7.6667 7.6667 8.0597 8.0597 11.5727 11.5728 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0244 0.0000 ( 5452 PWs) bands (ev): -81.1249 -81.1249 -49.5208 -49.5208 -37.4295 -37.4295 -37.2705 -37.2705 -11.2053 -11.2053 -10.3234 -10.3234 -9.6087 -9.6087 -9.4260 -9.4260 -1.1350 -1.1350 -0.7070 -0.7070 0.0329 0.0329 0.3954 0.3954 0.7006 0.7006 1.5852 1.5852 1.9850 1.9850 2.1296 2.1296 2.4674 2.4674 3.3436 3.3436 3.4799 3.4799 3.7321 3.7321 3.8155 3.8155 5.2273 5.2273 5.5520 5.5520 7.6600 7.6600 8.5490 8.5490 12.1283 12.1295 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0244 0.2691 ( 5460 PWs) bands (ev): -81.1247 -81.1247 -49.5217 -49.5217 -37.4323 -37.4323 -37.2741 -37.2741 -11.0375 -11.0375 -10.3603 -10.3603 -9.5858 -9.5858 -9.3849 -9.3849 -0.8560 -0.8560 -0.6461 -0.6461 0.0752 0.0752 0.4203 0.4203 0.5899 0.5899 0.7126 0.7126 1.4503 1.4503 2.2739 2.2739 2.7411 2.7411 3.2428 3.2428 3.4407 3.4407 3.4619 3.4619 4.3804 4.3804 5.1143 5.1143 5.4849 5.4849 7.2543 7.2543 8.5290 8.5290 12.5072 12.5072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0244 0.5383 ( 5466 PWs) bands (ev): -81.1244 -81.1244 -49.5236 -49.5236 -37.4389 -37.4389 -37.2804 -37.2804 -10.6572 -10.6572 -10.4391 -10.4391 -9.5624 -9.5624 -9.2919 -9.2919 -0.9308 -0.9308 -0.3586 -0.3586 -0.0317 -0.0317 0.0607 0.0607 0.2140 0.2140 1.0689 1.0689 1.3323 1.3323 1.8063 1.8063 2.5778 2.5778 3.0107 3.0107 3.1335 3.1335 3.4062 3.4062 4.5311 4.5311 4.9782 4.9782 5.3678 5.3678 7.3418 7.3418 8.4855 8.4855 12.5609 12.5610 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 0.0420 0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0244-0.8074 ( 5504 PWs) bands (ev): -81.1243 -81.1243 -49.5245 -49.5245 -37.4426 -37.4426 -37.2832 -37.2832 -10.4826 -10.4826 -10.4268 -10.4268 -9.5753 -9.5753 -9.2407 -9.2407 -1.4428 -1.4428 -0.3313 -0.3313 0.2198 0.2198 0.2251 0.2251 0.5418 0.5418 0.6657 0.6657 1.6081 1.6081 1.8291 1.8291 2.0331 2.0331 2.7969 2.7969 3.2277 3.2277 3.2737 3.2737 4.2589 4.2589 4.9204 4.9204 5.3422 5.3422 7.6967 7.6967 8.5155 8.5155 12.4077 12.4077 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 0.2237 0.2237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2259 0.0000 ( 5450 PWs) bands (ev): -81.1249 -81.1249 -49.5208 -49.5208 -37.4295 -37.4295 -37.2705 -37.2705 -11.1707 -11.1707 -10.3241 -10.3241 -9.6954 -9.6954 -9.3897 -9.3897 -1.0779 -1.0779 -0.7092 -0.7092 -0.2786 -0.2786 0.4921 0.4921 1.0949 1.0949 1.6156 1.6156 2.0525 2.0525 2.1423 2.1423 2.5749 2.5749 2.9019 2.9019 3.4166 3.4166 3.7119 3.7119 3.7512 3.7512 5.3438 5.3438 5.7377 5.7377 7.6325 7.6325 8.0861 8.0861 11.9815 11.9816 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 0.2039 0.2039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2259 0.2691 ( 5465 PWs) bands (ev): -81.1247 -81.1247 -49.5217 -49.5217 -37.4323 -37.4323 -37.2741 -37.2741 -11.0056 -11.0056 -10.3637 -10.3637 -9.6671 -9.6671 -9.3413 -9.3413 -0.8324 -0.8324 -0.6800 -0.6800 -0.2376 -0.2376 0.5188 0.5188 0.6594 0.6594 0.8189 0.8189 1.8513 1.8513 2.2699 2.2699 2.6835 2.6835 3.1328 3.1328 3.2516 3.2516 3.4255 3.4255 4.4493 4.4493 5.1307 5.1307 5.5999 5.5999 7.2849 7.2849 8.2045 8.2045 12.2244 12.2244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2259 0.5383 ( 5472 PWs) bands (ev): -81.1244 -81.1244 -49.5236 -49.5236 -37.4389 -37.4389 -37.2805 -37.2805 -10.6361 -10.6361 -10.4457 -10.4457 -9.6217 -9.6217 -9.2400 -9.2400 -0.9799 -0.9799 -0.4630 -0.4630 -0.1735 -0.1735 -0.0483 -0.0483 0.1876 0.1876 1.2208 1.2208 1.4022 1.4022 2.1582 2.1582 2.6733 2.6733 2.9208 2.9208 3.1463 3.1463 3.5113 3.5113 4.5490 4.5490 4.9602 4.9602 5.3763 5.3763 7.3654 7.3654 8.3713 8.3713 11.7675 11.7675 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 0.0229 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2259-0.8074 ( 5462 PWs) bands (ev): -81.1243 -81.1243 -49.5245 -49.5245 -37.4425 -37.4425 -37.2832 -37.2832 -10.4938 -10.4938 -10.4134 -10.4134 -9.6147 -9.6147 -9.1872 -9.1872 -1.4892 -1.4892 -0.3988 -0.3988 -0.1058 -0.1058 0.1971 0.1971 0.3822 0.3822 0.6609 0.6609 1.7513 1.7513 2.2314 2.2314 2.3400 2.3400 2.7613 2.7613 3.2863 3.2863 3.4397 3.4397 4.2629 4.2629 4.9341 4.9341 5.2991 5.2991 7.6862 7.6862 8.4591 8.4591 11.5102 11.5102 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 0.8723 0.8723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5250 0.0000 ( 5472 PWs) bands (ev): -81.1249 -81.1249 -49.5208 -49.5208 -37.4295 -37.4295 -37.2705 -37.2705 -11.1336 -11.1336 -10.3229 -10.3229 -9.7746 -9.7746 -9.3648 -9.3648 -1.0834 -1.0834 -0.7168 -0.7168 -0.3630 -0.3630 0.7189 0.7189 1.2168 1.2168 1.6457 1.6457 1.8996 1.8996 2.1356 2.1356 2.6707 2.6707 2.9077 2.9077 3.2461 3.2461 3.6324 3.6324 3.7503 3.7503 5.4041 5.4041 5.8851 5.8851 7.5525 7.5525 7.6868 7.6868 12.0415 12.0415 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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5250 0.2691 ( 5458 PWs) bands (ev): -81.1247 -81.1247 -49.5217 -49.5217 -37.4323 -37.4323 -37.2741 -37.2741 -10.9712 -10.9712 -10.3670 -10.3670 -9.7367 -9.7367 -9.3116 -9.3116 -0.8577 -0.8577 -0.6954 -0.6954 -0.3868 -0.3868 0.5937 0.5937 0.6978 0.6978 0.9353 0.9353 2.0923 2.0923 2.3515 2.3515 2.5404 2.5404 3.1798 3.1798 3.1930 3.1930 3.2302 3.2302 4.4744 4.4744 5.1809 5.1809 5.7022 5.7022 7.3242 7.3242 7.8170 7.8170 12.0770 12.0770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5250 0.5383 ( 5482 PWs) bands (ev): -81.1245 -81.1245 -49.5236 -49.5236 -37.4389 -37.4389 -37.2805 -37.2805 -10.6119 -10.6119 -10.4549 -10.4549 -9.6695 -9.6695 -9.2001 -9.2001 -1.0474 -1.0474 -0.4809 -0.4809 -0.3576 -0.3576 -0.1111 -0.1111 0.1505 0.1505 1.3589 1.3589 1.4686 1.4686 2.5149 2.5149 2.7516 2.7516 2.9213 2.9213 3.0583 3.0583 3.5878 3.5878 4.5888 4.5888 4.9434 4.9434 5.3933 5.3933 7.3952 7.3952 8.2012 8.2012 11.3634 11.3634 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 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5250-0.8074 ( 5468 PWs) bands (ev): -81.1243 -81.1243 -49.5245 -49.5245 -37.4425 -37.4425 -37.2832 -37.2832 -10.5021 -10.5021 -10.4029 -10.4029 -9.6462 -9.6462 -9.1416 -9.1416 -1.5538 -1.5538 -0.4575 -0.4575 -0.1376 -0.1376 -0.0216 -0.0216 0.2345 0.2345 0.6611 0.6611 1.8633 1.8633 2.5524 2.5524 2.5956 2.5956 2.8483 2.8483 3.3267 3.3267 3.6120 3.6120 4.2539 4.2539 4.9044 4.9044 5.2669 5.2669 7.6843 7.6843 8.3895 8.3895 11.0649 11.0649 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 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3253 ev ! total energy = -338.37965275 Ry Harris-Foulkes estimate = -338.37965274 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.59521031 Ry hartree contribution = 99.34567982 Ry xc contribution = -81.36887475 Ry ewald contribution = -184.76105454 Ry smearing contrib. (-TS) = -0.00019298 Ry convergence has been achieved in 11 iterations Writing output data file OsCl4.save init_run : 8.39s CPU 17.37s WALL ( 1 calls) electrons : 140.56s CPU 143.53s WALL ( 1 calls) Called by init_run: wfcinit : 3.06s CPU 4.10s WALL ( 1 calls) potinit : 0.27s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 116.50s CPU 117.46s WALL ( 12 calls) sum_band : 19.14s CPU 19.60s WALL ( 12 calls) v_of_rho : 0.19s CPU 1.00s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.17s CPU 0.61s WALL ( 12 calls) newd : 4.72s CPU 4.98s WALL ( 12 calls) mix_rho : 0.26s CPU 1.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.49s WALL ( 1000 calls) cegterg : 108.80s CPU 109.62s WALL ( 480 calls) Called by sum_band: sum_band:bec : 2.40s CPU 2.57s WALL ( 480 calls) addusdens : 1.38s CPU 1.40s WALL ( 12 calls) Called by *egterg: h_psi : 67.31s CPU 69.02s WALL ( 1639 calls) s_psi : 9.02s CPU 9.15s WALL ( 1639 calls) g_psi : 0.12s CPU 0.13s WALL ( 1119 calls) cdiaghg : 17.17s CPU 17.02s WALL ( 1559 calls) cegterg:over : 7.24s CPU 6.89s WALL ( 1119 calls) cegterg:upda : 1.27s CPU 1.67s WALL ( 1119 calls) cegterg:last : 0.80s CPU 0.97s WALL ( 480 calls) Called by h_psi: h_psi:vloc : 51.06s CPU 51.89s WALL ( 1639 calls) h_psi:vnl : 16.14s CPU 16.97s WALL ( 1639 calls) add_vuspsi : 6.49s CPU 7.07s WALL ( 1639 calls) General routines calbec : 13.47s CPU 13.59s WALL ( 2119 calls) fft : 0.55s CPU 1.30s WALL ( 366 calls) ffts : 0.03s CPU 0.09s WALL ( 96 calls) fftw : 58.39s CPU 59.50s WALL ( 287624 calls) interpolate : 0.11s CPU 0.19s WALL ( 96 calls) Parallel routines fft_scatter : 37.05s CPU 37.84s WALL ( 288086 calls) PWSCF : 2m39.96s CPU 3m49.82s WALL This run was terminated on: 11:37:34 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=