Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 57 16 1652 1209 192 Max 71 58 17 1655 1223 195 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.863513 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: /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 PseudoPot. # 2 for Os read from file: /users/gautes/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 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E 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 0.25 Mb ( 320, 52) NL pseudopotentials 0.42 Mb ( 160, 170) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1655) G-vector shells 0.01 Mb ( 781) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 320, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) 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 3.9 secs per-process dynamical memory: 39.6 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 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 13.1 secs total energy = -338.26387071 Ry Harris-Foulkes estimate = -338.41808161 Ry estimated scf accuracy < 0.20902105 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 3.0 total cpu time spent up to now is 18.6 secs total energy = -338.08740158 Ry Harris-Foulkes estimate = -338.66774888 Ry estimated scf accuracy < 2.08659408 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 3.0 total cpu time spent up to now is 23.8 secs total energy = -338.37654383 Ry Harris-Foulkes estimate = -338.38337232 Ry estimated scf accuracy < 0.02619815 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-05, avg # of iterations = 2.1 total cpu time spent up to now is 28.0 secs total energy = -338.37918845 Ry Harris-Foulkes estimate = -338.37987540 Ry estimated scf accuracy < 0.00182329 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-06, avg # of iterations = 3.2 total cpu time spent up to now is 33.1 secs total energy = -338.37959119 Ry Harris-Foulkes estimate = -338.37973132 Ry estimated scf accuracy < 0.00034900 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-07, avg # of iterations = 2.5 total cpu time spent up to now is 37.5 secs total energy = -338.37964661 Ry Harris-Foulkes estimate = -338.37965942 Ry estimated scf accuracy < 0.00003962 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.6 secs total energy = -338.37965184 Ry Harris-Foulkes estimate = -338.37965353 Ry estimated scf accuracy < 0.00000485 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 45.8 secs total energy = -338.37965271 Ry Harris-Foulkes estimate = -338.37965273 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 51.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5417 PWs) bands (ev): -81.1247 -81.1247 -49.5207 -49.5207 -37.4294 -37.4294 -37.2704 -37.2704 -11.3020 -11.3020 -10.2612 -10.2612 -9.6309 -9.6309 -9.3019 -9.3019 -1.3454 -1.3454 -0.7023 -0.7023 -0.2187 -0.2187 -0.0820 -0.0820 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 3.9161 3.9161 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): -81.1246 -81.1246 -49.5217 -49.5217 -37.4323 -37.4323 -37.2740 -37.2740 -11.1280 -11.1280 -10.3106 -10.3106 -9.6206 -9.6206 -9.2524 -9.2524 -1.0819 -1.0819 -0.6235 -0.6235 -0.1608 -0.1608 0.1183 0.1183 0.5596 0.5596 0.8463 0.8463 1.7212 1.7212 2.1831 2.1831 3.2381 3.2381 3.4365 3.4365 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 11.1173 11.1173 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): -81.1243 -81.1243 -49.5235 -49.5235 -37.4388 -37.4388 -37.2804 -37.2804 -10.7203 -10.7203 -10.4089 -10.4089 -9.6419 -9.6419 -9.1493 -9.1493 -0.9247 -0.9247 -0.4488 -0.4488 -0.2416 -0.2416 0.2029 0.2029 0.3205 0.3205 0.7296 0.7296 1.4565 1.4565 2.3552 2.3552 2.4302 2.4302 2.8169 2.8169 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 11.8782 11.8782 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): -81.1242 -81.1242 -49.5245 -49.5245 -37.4425 -37.4425 -37.2831 -37.2831 -10.4592 -10.4592 -10.4541 -10.4541 -9.7030 -9.7030 -9.0956 -9.0956 -1.3836 -1.3836 -0.3007 -0.3007 -0.0292 -0.0292 0.4177 0.4177 0.6608 0.6608 0.6945 0.6945 1.4139 1.4139 2.0213 2.0213 2.0620 2.0620 2.5704 2.5704 3.0658 3.0658 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): -81.1248 -81.1248 -49.5207 -49.5207 -37.4294 -37.4294 -37.2704 -37.2704 -11.2561 -11.2561 -10.2905 -10.2905 -9.6183 -9.6183 -9.3653 -9.3653 -1.2124 -1.2124 -0.7042 -0.7042 -0.1742 -0.1742 0.0869 0.0869 0.9921 0.9921 1.5322 1.5322 1.9139 1.9139 2.1645 2.1645 2.8684 2.8684 3.4203 3.4203 3.6702 3.6702 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 = 0.0000 0.2503 0.2691 ( 5450 PWs) bands (ev): -81.1246 -81.1246 -49.5217 -49.5217 -37.4323 -37.4323 -37.2740 -37.2740 -11.0851 -11.0851 -10.3336 -10.3336 -9.6053 -9.6053 -9.3164 -9.3164 -0.9435 -0.9435 -0.6466 -0.6466 -0.0979 -0.0979 0.2646 0.2646 0.5631 0.5631 0.7689 0.7689 1.7372 1.7372 2.1334 2.1334 3.0383 3.0383 3.3356 3.3356 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): -81.1243 -81.1243 -49.5235 -49.5235 -37.4388 -37.4388 -37.2804 -37.2804 -10.6909 -10.6909 -10.4221 -10.4221 -9.6096 -9.6096 -9.2131 -9.2131 -0.9295 -0.9295 -0.3937 -0.3937 -0.1160 -0.1160 0.0825 0.0825 0.2467 0.2467 0.9055 0.9055 1.3992 1.3992 2.1069 2.1069 2.5309 2.5309 2.8460 2.8460 3.2232 3.2232 3.3509 3.3509 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): -81.1242 -81.1242 -49.5245 -49.5245 -37.4425 -37.4425 -37.2831 -37.2831 -10.4755 -10.4755 -10.4359 -10.4359 -9.6487 -9.6487 -9.1586 -9.1586 -1.4106 -1.4106 -0.2410 -0.2410 -0.0742 -0.0742 0.3701 0.3701 0.6022 0.6022 0.6738 0.6738 1.5303 1.5303 2.0245 2.0245 2.2126 2.2126 2.4220 2.4220 3.1526 3.1526 3.1624 3.1624 4.2693 4.2693 5.0370 5.0370 5.5256 5.5256 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): -81.1248 -81.1248 -49.5207 -49.5207 -37.4294 -37.4294 -37.2704 -37.2704 -11.2053 -11.2053 -10.3235 -10.3235 -9.6087 -9.6087 -9.4260 -9.4260 -1.1351 -1.1351 -0.7070 -0.7070 0.0329 0.0329 0.3953 0.3953 0.7006 0.7006 1.5851 1.5851 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 5.5519 5.5519 7.6600 7.6600 8.5490 8.5490 11.9035 12.1292 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): -81.1246 -81.1246 -49.5217 -49.5217 -37.4323 -37.4323 -37.2740 -37.2740 -11.0376 -11.0376 -10.3603 -10.3603 -9.5859 -9.5859 -9.3849 -9.3849 -0.8560 -0.8560 -0.6461 -0.6461 0.0752 0.0752 0.4202 0.4202 0.5899 0.5899 0.7126 0.7126 1.4502 1.4502 2.2739 2.2739 2.7411 2.7411 3.2428 3.2428 3.4406 3.4406 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 12.5073 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): -81.1243 -81.1243 -49.5235 -49.5235 -37.4388 -37.4388 -37.2804 -37.2804 -10.6573 -10.6573 -10.4391 -10.4391 -9.5624 -9.5624 -9.2919 -9.2919 -0.9308 -0.9308 -0.3586 -0.3586 -0.0318 -0.0318 0.0607 0.0607 0.2140 0.2140 1.0688 1.0688 1.3323 1.3323 1.8063 1.8063 2.5778 2.5778 3.0106 3.0106 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 12.5609 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): -81.1242 -81.1242 -49.5245 -49.5245 -37.4425 -37.4425 -37.2831 -37.2831 -10.4826 -10.4826 -10.4269 -10.4269 -9.5753 -9.5753 -9.2407 -9.2407 -1.4429 -1.4429 -0.3314 -0.3314 0.2197 0.2197 0.2251 0.2251 0.5417 0.5417 0.6657 0.6657 1.6081 1.6081 1.8291 1.8291 2.0330 2.0330 2.7968 2.7968 3.2276 3.2276 3.2737 3.2737 4.2589 4.2589 4.9204 4.9204 5.3422 5.3422 7.6967 7.6967 8.5154 8.5154 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 0.2238 0.2238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0122-0.0000 ( 5447 PWs) bands (ev): -81.1248 -81.1248 -49.5207 -49.5207 -37.4294 -37.4294 -37.2704 -37.2704 -11.2561 -11.2561 -10.2905 -10.2905 -9.6183 -9.6183 -9.3653 -9.3653 -1.2124 -1.2124 -0.7042 -0.7042 -0.1742 -0.1742 0.0869 0.0869 0.9921 0.9921 1.5322 1.5322 1.9139 1.9139 2.1645 2.1645 2.8684 2.8684 3.4203 3.4203 3.6702 3.6702 3.7786 3.7786 3.8173 3.8173 5.2170 5.2170 5.5519 5.5519 7.6492 7.6492 8.4717 8.4717 11.1256 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): -81.1246 -81.1246 -49.5217 -49.5217 -37.4323 -37.4323 -37.2740 -37.2740 -11.0851 -11.0851 -10.3336 -10.3336 -9.6053 -9.6053 -9.3164 -9.3164 -0.9435 -0.9435 -0.6466 -0.6466 -0.0979 -0.0979 0.2646 0.2646 0.5631 0.5631 0.7689 0.7689 1.7372 1.7372 2.1334 2.1334 3.0383 3.0383 3.3356 3.3356 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): -81.1243 -81.1243 -49.5235 -49.5235 -37.4388 -37.4388 -37.2804 -37.2804 -10.6909 -10.6909 -10.4221 -10.4221 -9.6096 -9.6096 -9.2131 -9.2131 -0.9295 -0.9295 -0.3937 -0.3937 -0.1160 -0.1160 0.0825 0.0825 0.2467 0.2467 0.9055 0.9055 1.3992 1.3992 2.1069 2.1069 2.5309 2.5309 2.8460 2.8460 3.2232 3.2232 3.3509 3.3509 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): -81.1242 -81.1242 -49.5245 -49.5245 -37.4425 -37.4425 -37.2831 -37.2831 -10.4755 -10.4755 -10.4359 -10.4359 -9.6487 -9.6487 -9.1586 -9.1586 -1.4106 -1.4106 -0.2410 -0.2410 -0.0742 -0.0742 0.3701 0.3701 0.6022 0.6022 0.6738 0.6738 1.5303 1.5303 2.0245 2.0245 2.2126 2.2126 2.4220 2.4220 3.1526 3.1526 3.1624 3.1624 4.2693 4.2693 5.0370 5.0370 5.5256 5.5256 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): -81.1248 -81.1248 -49.5207 -49.5207 -37.4294 -37.4294 -37.2704 -37.2704 -11.2155 -11.2155 -10.2925 -10.2925 -9.6130 -9.6130 -9.4450 -9.4450 -1.1076 -1.1076 -0.7040 -0.7040 0.0329 0.0329 0.2345 0.2345 0.8762 0.8762 1.5585 1.5585 1.9598 1.9598 2.1527 2.1527 2.6632 2.6632 2.9137 2.9137 3.6224 3.6224 3.7523 3.7523 3.8131 3.8131 5.2841 5.2841 5.6346 5.6346 7.6308 7.6308 8.4702 8.4702 11.9294 11.9295 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): -81.1246 -81.1246 -49.5217 -49.5217 -37.4323 -37.4323 -37.2740 -37.2740 -11.0469 -11.0469 -10.3391 -10.3391 -9.5880 -9.5880 -9.3956 -9.3956 -0.8496 -0.8496 -0.6643 -0.6643 0.0626 0.0626 0.4083 0.4083 0.5466 0.5466 0.7434 0.7434 1.7619 1.7619 1.9523 1.9523 3.0181 3.0181 3.0693 3.0693 3.3989 3.3989 3.4310 3.4310 4.4161 4.4161 5.0932 5.0932 5.4638 5.4638 7.3162 7.3162 8.5212 8.5212 12.3558 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): -81.1243 -81.1243 -49.5235 -49.5235 -37.4388 -37.4388 -37.2804 -37.2804 -10.6631 -10.6631 -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 12.2839 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): -81.1242 -81.1242 -49.5245 -49.5245 -37.4425 -37.4425 -37.2831 -37.2831 -10.4808 -10.4808 -10.4288 -10.4288 -9.5771 -9.5771 -9.2386 -9.2386 -1.4264 -1.4264 -0.3326 -0.3326 0.1681 0.1681 0.2263 0.2263 0.5128 0.5128 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 7.6722 7.6722 8.4727 8.4727 12.0430 12.0430 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): -81.1248 -81.1248 -49.5207 -49.5207 -37.4294 -37.4294 -37.2704 -37.2704 -11.1707 -11.1707 -10.3241 -10.3241 -9.6954 -9.6954 -9.3897 -9.3897 -1.0780 -1.0780 -0.7092 -0.7092 -0.2786 -0.2786 0.4921 0.4921 1.0949 1.0949 1.6155 1.6155 2.0525 2.0525 2.1423 2.1423 2.5749 2.5749 2.9018 2.9018 3.4165 3.4165 3.7118 3.7118 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): -81.1246 -81.1246 -49.5217 -49.5217 -37.4323 -37.4323 -37.2740 -37.2740 -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 1.8512 1.8512 2.2698 2.2698 2.6835 2.6835 3.1328 3.1328 3.2515 3.2515 3.4254 3.4254 4.4493 4.4493 5.1306 5.1306 5.5999 5.5999 7.2849 7.2849 8.2045 8.2045 12.2243 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 -49.5235 -49.5235 -37.4388 -37.4388 -37.2804 -37.2804 -10.6361 -10.6361 -10.4458 -10.4458 -9.6218 -9.6218 -9.2400 -9.2400 -0.9800 -0.9800 -0.4630 -0.4630 -0.1735 -0.1735 -0.0484 -0.0484 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): -81.1242 -81.1242 -49.5244 -49.5244 -37.4425 -37.4425 -37.2831 -37.2831 -10.4939 -10.4939 -10.4134 -10.4134 -9.6148 -9.6148 -9.1872 -9.1872 -1.4893 -1.4893 -0.3989 -0.3989 -0.1058 -0.1058 0.1971 0.1971 0.3821 0.3821 0.6608 0.6608 1.7513 1.7513 2.2315 2.2315 2.3399 2.3399 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 0.8722 0.8722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2381 0.0000 ( 5457 PWs) bands (ev): -81.1248 -81.1248 -49.5207 -49.5207 -37.4294 -37.4294 -37.2704 -37.2704 -11.2149 -11.2149 -10.3200 -10.3200 -9.6762 -9.6762 -9.3335 -9.3335 -1.1308 -1.1308 -0.7078 -0.7078 -0.4947 -0.4947 0.2449 0.2449 1.2159 1.2159 1.5869 1.5869 2.1183 2.1183 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 0.3181 0.3181 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): -81.1246 -81.1246 -49.5216 -49.5216 -37.4323 -37.4323 -37.2740 -37.2740 -11.0474 -11.0474 -10.3560 -10.3560 -9.6631 -9.6631 -9.2823 -9.2823 -0.9028 -0.9028 -0.6878 -0.6878 -0.3321 -0.3321 0.3568 0.3568 0.5825 0.5825 0.8695 0.8695 1.9777 1.9777 2.2328 2.2328 2.8383 2.8383 3.3192 3.3192 3.3747 3.3747 3.5047 3.5047 4.4374 4.4374 5.1296 5.1296 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): -81.1243 -81.1243 -49.5235 -49.5235 -37.4388 -37.4388 -37.2804 -37.2804 -10.6676 -10.6676 -10.4324 -10.4324 -9.6540 -9.6540 -9.1749 -9.1749 -0.9797 -0.9797 -0.5521 -0.5521 -0.1013 -0.1013 0.0506 0.0506 0.1054 0.1054 1.0806 1.0806 1.3438 1.3438 2.4049 2.4049 2.5845 2.5845 2.9109 2.9109 3.2126 3.2126 3.4795 3.4795 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): -81.1242 -81.1242 -49.5245 -49.5245 -37.4425 -37.4425 -37.2831 -37.2831 -10.4911 -10.4911 -10.4181 -10.4181 -9.6747 -9.6747 -9.1187 -9.1187 -1.4655 -1.4655 -0.3959 -0.3959 -0.2302 -0.2302 0.3298 0.3298 0.4691 0.4691 0.6745 0.6745 1.6308 1.6308 2.2903 2.2903 2.4385 2.4385 2.6164 2.6164 3.1429 3.1429 3.3365 3.3365 4.2752 4.2752 5.0361 5.0361 5.4461 5.4461 7.6667 7.6667 8.0597 8.0597 11.5727 11.5727 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): -81.1248 -81.1248 -49.5207 -49.5207 -37.4294 -37.4294 -37.2704 -37.2704 -11.2053 -11.2053 -10.3235 -10.3235 -9.6087 -9.6087 -9.4260 -9.4260 -1.1351 -1.1351 -0.7070 -0.7070 0.0329 0.0329 0.3953 0.3953 0.7006 0.7006 1.5851 1.5851 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 5.5519 5.5519 7.6600 7.6600 8.5490 8.5490 11.9035 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 =-0.5000-0.0244 0.2691 ( 5460 PWs) bands (ev): -81.1246 -81.1246 -49.5217 -49.5217 -37.4323 -37.4323 -37.2740 -37.2740 -11.0376 -11.0376 -10.3603 -10.3603 -9.5859 -9.5859 -9.3849 -9.3849 -0.8560 -0.8560 -0.6461 -0.6461 0.0752 0.0752 0.4202 0.4202 0.5899 0.5899 0.7126 0.7126 1.4502 1.4502 2.2739 2.2739 2.7411 2.7411 3.2428 3.2428 3.4406 3.4406 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 12.5073 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): -81.1243 -81.1243 -49.5235 -49.5235 -37.4388 -37.4388 -37.2804 -37.2804 -10.6573 -10.6573 -10.4391 -10.4391 -9.5624 -9.5624 -9.2919 -9.2919 -0.9308 -0.9308 -0.3586 -0.3586 -0.0318 -0.0318 0.0607 0.0607 0.2140 0.2140 1.0688 1.0688 1.3323 1.3323 1.8063 1.8063 2.5778 2.5778 3.0106 3.0106 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 12.5609 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): -81.1242 -81.1242 -49.5245 -49.5245 -37.4425 -37.4425 -37.2831 -37.2831 -10.4826 -10.4826 -10.4269 -10.4269 -9.5753 -9.5753 -9.2407 -9.2407 -1.4429 -1.4429 -0.3314 -0.3314 0.2197 0.2197 0.2251 0.2251 0.5417 0.5417 0.6657 0.6657 1.6081 1.6081 1.8291 1.8291 2.0330 2.0330 2.7968 2.7968 3.2276 3.2276 3.2737 3.2737 4.2589 4.2589 4.9204 4.9204 5.3422 5.3422 7.6967 7.6967 8.5154 8.5154 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 0.2238 0.2238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2259 0.0000 ( 5450 PWs) bands (ev): -81.1248 -81.1248 -49.5207 -49.5207 -37.4294 -37.4294 -37.2704 -37.2704 -11.1707 -11.1707 -10.3241 -10.3241 -9.6954 -9.6954 -9.3897 -9.3897 -1.0780 -1.0780 -0.7092 -0.7092 -0.2786 -0.2786 0.4921 0.4921 1.0949 1.0949 1.6155 1.6155 2.0525 2.0525 2.1423 2.1423 2.5749 2.5749 2.9018 2.9018 3.4165 3.4165 3.7118 3.7118 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 =-0.5000 0.2259 0.2691 ( 5465 PWs) bands (ev): -81.1246 -81.1246 -49.5217 -49.5217 -37.4323 -37.4323 -37.2740 -37.2740 -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 1.8512 1.8512 2.2698 2.2698 2.6835 2.6835 3.1328 3.1328 3.2515 3.2515 3.4254 3.4254 4.4493 4.4493 5.1306 5.1306 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 -49.5235 -49.5235 -37.4388 -37.4388 -37.2804 -37.2804 -10.6361 -10.6361 -10.4458 -10.4458 -9.6218 -9.6218 -9.2400 -9.2400 -0.9800 -0.9800 -0.4630 -0.4630 -0.1735 -0.1735 -0.0484 -0.0484 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): -81.1242 -81.1242 -49.5244 -49.5244 -37.4425 -37.4425 -37.2831 -37.2831 -10.4939 -10.4939 -10.4134 -10.4134 -9.6148 -9.6148 -9.1872 -9.1872 -1.4893 -1.4893 -0.3989 -0.3989 -0.1058 -0.1058 0.1971 0.1971 0.3821 0.3821 0.6608 0.6608 1.7513 1.7513 2.2315 2.2315 2.3399 2.3399 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 0.8722 0.8722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5250 0.0000 ( 5472 PWs) bands (ev): -81.1248 -81.1248 -49.5207 -49.5207 -37.4295 -37.4295 -37.2704 -37.2704 -11.1337 -11.1337 -10.3230 -10.3230 -9.7746 -9.7746 -9.3648 -9.3648 -1.0835 -1.0835 -0.7168 -0.7168 -0.3630 -0.3630 0.7189 0.7189 1.2168 1.2168 1.6456 1.6456 1.8995 1.8995 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): -81.1246 -81.1246 -49.5217 -49.5217 -37.4323 -37.4323 -37.2740 -37.2740 -10.9713 -10.9713 -10.3671 -10.3671 -9.7367 -9.7367 -9.3117 -9.3117 -0.8578 -0.8578 -0.6954 -0.6954 -0.3868 -0.3868 0.5936 0.5936 0.6978 0.6978 0.9353 0.9353 2.0923 2.0923 2.3515 2.3515 2.5404 2.5404 3.1798 3.1798 3.1929 3.1929 3.2301 3.2301 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): -81.1244 -81.1244 -49.5235 -49.5235 -37.4389 -37.4389 -37.2804 -37.2804 -10.6120 -10.6120 -10.4549 -10.4549 -9.6695 -9.6695 -9.2002 -9.2002 -1.0474 -1.0474 -0.4809 -0.4809 -0.3576 -0.3576 -0.1112 -0.1112 0.1505 0.1505 1.3588 1.3588 1.4685 1.4685 2.5149 2.5149 2.7515 2.7515 2.9213 2.9213 3.0583 3.0583 3.5877 3.5877 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): -81.1242 -81.1242 -49.5245 -49.5245 -37.4425 -37.4425 -37.2831 -37.2831 -10.5021 -10.5021 -10.4029 -10.4029 -9.6463 -9.6463 -9.1416 -9.1416 -1.5539 -1.5539 -0.4575 -0.4575 -0.1376 -0.1376 -0.0216 -0.0216 0.2344 0.2344 0.6611 0.6611 1.8633 1.8633 2.5523 2.5523 2.5956 2.5956 2.8483 2.8483 3.3267 3.3267 3.6119 3.6119 4.2539 4.2539 4.9044 4.9044 5.2670 5.2670 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 = -338.37965275 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.59511283 Ry hartree contribution = 99.34557953 Ry xc contribution = -81.36887192 Ry ewald contribution = -184.76105454 Ry smearing contrib. (-TS) = -0.00019297 Ry convergence has been achieved in 9 iterations Writing output data file OsCl4.save init_run : 1.54s CPU 1.84s WALL ( 1 calls) electrons : 45.38s CPU 47.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.17s CPU 1.31s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 37.45s CPU 39.13s WALL ( 10 calls) sum_band : 7.12s CPU 7.20s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.81s CPU 0.84s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 840 calls) cegterg : 34.44s CPU 34.78s WALL ( 400 calls) Called by sum_band: sum_band:bec : 2.10s CPU 2.11s WALL ( 400 calls) addusdens : 0.47s CPU 0.48s WALL ( 10 calls) Called by *egterg: h_psi : 22.81s CPU 23.05s WALL ( 1495 calls) s_psi : 1.85s CPU 1.91s WALL ( 1495 calls) g_psi : 0.06s CPU 0.06s WALL ( 1055 calls) cdiaghg : 7.11s CPU 7.18s WALL ( 1415 calls) cegterg:over : 1.15s CPU 1.14s WALL ( 1055 calls) cegterg:upda : 0.95s CPU 0.95s WALL ( 1055 calls) cegterg:last : 0.34s CPU 0.37s WALL ( 400 calls) cdiaghg:chol : 0.48s CPU 0.44s WALL ( 1415 calls) cdiaghg:inve : 0.20s CPU 0.25s WALL ( 1415 calls) cdiaghg:para : 0.45s CPU 0.40s WALL ( 2830 calls) Called by h_psi: h_psi:vloc : 18.62s CPU 18.84s WALL ( 1495 calls) h_psi:vnl : 4.07s CPU 4.11s WALL ( 1495 calls) add_vuspsi : 2.20s CPU 2.18s WALL ( 1495 calls) General routines calbec : 2.54s CPU 2.57s WALL ( 1895 calls) fft : 0.05s CPU 0.08s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 21.10s CPU 21.34s WALL ( 255944 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 8.47s CPU 8.55s WALL ( 256328 calls) PWSCF : 50.76s CPU 55.32s WALL This run was terminated on: 17: 0:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=