Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:46:32 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 39 31 9 1591 1164 187 Max 40 32 10 1597 1184 192 Sum 1249 1023 305 51013 37549 6043 bravais-lattice index = 14 lattice parameter (alat) = 5.6930 a.u. unit-cell volume = 681.2849 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 5.692989 celldm(2)= 1.796754 celldm(3)= 2.055036 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.796754 0.000000 ) a(3) = ( 0.000000 0.000000 2.055036 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.556559 -0.000000 ) b(3) = ( 0.000000 0.000000 0.486610 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 As 5.00 74.92160 As( 1.00) Os 16.00 190.23000 Os( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8983768 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0275178 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8983768 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0275178 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8983768 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0275178 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8983768 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0275178 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1216524), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2433048), wk = 0.0062500 k( 4) = ( 0.0000000 0.1113119 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1113119 0.1216524), wk = 0.0250000 k( 6) = ( 0.0000000 0.1113119 -0.2433048), wk = 0.0125000 k( 7) = ( 0.0000000 0.2226237 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2226237 0.1216524), wk = 0.0250000 k( 9) = ( 0.0000000 0.2226237 -0.2433048), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1216524), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2433048), wk = 0.0125000 k( 13) = ( 0.1250000 0.1113119 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1113119 0.1216524), wk = 0.0500000 k( 15) = ( 0.1250000 0.1113119 -0.2433048), wk = 0.0250000 k( 16) = ( 0.1250000 0.2226237 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2226237 0.1216524), wk = 0.0500000 k( 18) = ( 0.1250000 0.2226237 -0.2433048), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1216524), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2433048), wk = 0.0125000 k( 22) = ( 0.2500000 0.1113119 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1113119 0.1216524), wk = 0.0500000 k( 24) = ( 0.2500000 0.1113119 -0.2433048), wk = 0.0250000 k( 25) = ( 0.2500000 0.2226237 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2226237 0.1216524), wk = 0.0500000 k( 27) = ( 0.2500000 0.2226237 -0.2433048), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1216524), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2433048), wk = 0.0125000 k( 31) = ( 0.3750000 0.1113119 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1113119 0.1216524), wk = 0.0500000 k( 33) = ( 0.3750000 0.1113119 -0.2433048), wk = 0.0250000 k( 34) = ( 0.3750000 0.2226237 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2226237 0.1216524), wk = 0.0500000 k( 36) = ( 0.3750000 0.2226237 -0.2433048), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1216524), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2433048), wk = 0.0062500 k( 40) = ( -0.5000000 0.1113119 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1113119 0.1216524), wk = 0.0250000 k( 42) = ( -0.5000000 0.1113119 -0.2433048), wk = 0.0125000 k( 43) = ( -0.5000000 0.2226237 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2226237 0.1216524), wk = 0.0250000 k( 45) = ( -0.5000000 0.2226237 -0.2433048), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 51013 G-vectors FFT dimensions: ( 30, 54, 64) Smooth grid: 37549 G-vectors FFT dimensions: ( 27, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 300, 62) NL pseudopotentials 0.28 Mb ( 150, 124) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1597) G-vector shells 0.01 Mb ( 795) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 300, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 51.99858, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 1.3 total cpu time spent up to now is 17.6 secs total energy = -481.53269145 Ry Harris-Foulkes estimate = -481.60160652 Ry estimated scf accuracy < 0.20805849 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 2.2 total cpu time spent up to now is 24.7 secs total energy = -481.55138407 Ry Harris-Foulkes estimate = -481.56678964 Ry estimated scf accuracy < 0.06605867 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 31.1 secs total energy = -481.54992060 Ry Harris-Foulkes estimate = -481.55638556 Ry estimated scf accuracy < 0.02224247 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 2.2 total cpu time spent up to now is 37.7 secs total energy = -481.55142119 Ry Harris-Foulkes estimate = -481.55192937 Ry estimated scf accuracy < 0.00125677 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 4.7 total cpu time spent up to now is 47.0 secs total energy = -481.55167117 Ry Harris-Foulkes estimate = -481.55182087 Ry estimated scf accuracy < 0.00052861 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.0 total cpu time spent up to now is 53.6 secs total energy = -481.55173491 Ry Harris-Foulkes estimate = -481.55173803 Ry estimated scf accuracy < 0.00000969 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 62.3 secs total energy = -481.55173762 Ry Harris-Foulkes estimate = -481.55174053 Ry estimated scf accuracy < 0.00000930 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 69.0 secs total energy = -481.55173871 Ry Harris-Foulkes estimate = -481.55173874 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 2.9 total cpu time spent up to now is 76.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4711 PWs) bands (ev): -71.9593 -71.9593 -71.9593 -71.9593 -40.3799 -40.3799 -40.3787 -40.3787 -28.3089 -28.3089 -28.3065 -28.3065 -28.1652 -28.1652 -28.1601 -28.1601 -0.9411 -0.9411 1.0597 1.0597 2.7318 2.7318 3.2482 3.2482 6.3816 6.3816 7.2773 7.2773 8.2039 8.2039 9.3899 9.3899 9.5059 9.5059 10.3329 10.3329 10.3583 10.3583 11.0249 11.0249 11.5217 11.5217 11.6617 11.6617 12.1893 12.1893 12.9389 12.9389 13.0992 13.0992 13.4188 13.4188 14.9563 14.9563 16.6051 16.6051 16.8959 16.8959 17.0167 17.0167 17.5498 17.5498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1217 ( 4684 PWs) bands (ev): -71.9593 -71.9593 -71.9592 -71.9592 -40.3797 -40.3797 -40.3789 -40.3789 -28.3085 -28.3085 -28.3068 -28.3068 -28.1644 -28.1644 -28.1608 -28.1608 -0.7125 -0.7125 0.6878 0.6878 2.7566 2.7566 3.1640 3.1640 6.5400 6.5400 7.8822 7.8822 7.9492 7.9492 8.5660 8.5660 9.3442 9.3442 10.7376 10.7376 10.8103 10.8103 11.4083 11.4083 11.5962 11.5962 11.6705 11.6705 12.3345 12.3345 12.8469 12.8469 12.9776 12.9776 13.2347 13.2347 15.4628 15.4628 16.2313 16.2313 16.7112 16.7112 16.8138 16.8138 17.4813 17.4814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2433 ( 4668 PWs) bands (ev): -71.9592 -71.9592 -71.9592 -71.9592 -40.3793 -40.3793 -40.3793 -40.3793 -28.3076 -28.3076 -28.3076 -28.3076 -28.1626 -28.1626 -28.1626 -28.1626 -0.0863 -0.0863 -0.0863 -0.0863 2.9533 2.9533 2.9533 2.9533 6.9889 6.9889 6.9889 6.9889 8.5813 8.5813 8.5813 8.5813 10.0104 10.0104 10.0104 10.0104 11.0796 11.0796 11.0796 11.0796 11.7491 11.7491 11.7491 11.7491 12.7329 12.7329 12.7329 12.7329 13.0732 13.0732 13.0732 13.0732 16.2670 16.2670 16.2670 16.2670 16.5889 16.5889 16.5889 16.5889 16.8914 16.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1113-0.0000 ( 4706 PWs) bands (ev): -71.9593 -71.9593 -71.9593 -71.9593 -40.3798 -40.3798 -40.3788 -40.3788 -28.3087 -28.3087 -28.3067 -28.3067 -28.1647 -28.1647 -28.1606 -28.1606 -0.7367 -0.7367 1.0690 1.0690 2.5621 2.5621 2.7290 2.7290 7.0374 7.0374 7.3677 7.3677 7.6175 7.6175 9.1852 9.1852 10.0611 10.0611 10.1883 10.1883 10.7111 10.7111 11.2500 11.2500 11.5346 11.5346 11.6960 11.6960 12.2892 12.2892 12.8212 12.8212 13.0110 13.0110 13.2781 13.2781 15.4697 15.4697 16.5522 16.5522 16.8987 16.8987 17.1221 17.1221 17.4144 17.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1113 0.1217 ( 4693 PWs) bands (ev): -71.9593 -71.9593 -71.9592 -71.9592 -40.3796 -40.3796 -40.3790 -40.3790 -28.3084 -28.3084 -28.3070 -28.3070 -28.1641 -28.1641 -28.1612 -28.1612 -0.5129 -0.5129 0.8014 0.8014 2.3529 2.3529 2.7728 2.7728 7.1357 7.1357 7.2928 7.2928 7.9885 7.9885 9.1141 9.1141 9.7267 9.7267 10.6369 10.6369 10.8734 10.8734 11.3199 11.3199 11.5105 11.5105 11.6759 11.6759 12.2843 12.2843 12.7852 12.7852 12.9391 12.9391 13.2327 13.2327 15.7884 15.7884 16.2416 16.2416 16.7094 16.7094 17.0562 17.0562 17.4597 17.4597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1113-0.2433 ( 4686 PWs) bands (ev): -71.9593 -71.9593 -71.9593 -71.9593 -40.3793 -40.3793 -40.3793 -40.3793 -28.3077 -28.3077 -28.3077 -28.3077 -28.1627 -28.1627 -28.1627 -28.1627 0.0948 0.0948 0.0948 0.0948 2.5181 2.5181 2.5181 2.5181 7.1284 7.1284 7.1284 7.1284 8.8542 8.8542 8.8542 8.8542 10.1100 10.1100 10.1100 10.1100 11.1757 11.1757 11.1757 11.1757 11.6491 11.6491 11.6491 11.6491 12.4747 12.4747 12.4747 12.4747 13.0266 13.0266 13.0266 13.0266 16.2230 16.2230 16.2230 16.2230 16.6304 16.6304 16.6304 16.6304 17.7976 17.7976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2226-0.0000 ( 4716 PWs) bands (ev): -71.9593 -71.9593 -71.9593 -71.9593 -40.3795 -40.3795 -40.3791 -40.3791 -28.3081 -28.3081 -28.3074 -28.3074 -28.1635 -28.1635 -28.1619 -28.1619 -0.1523 -0.1523 0.6557 0.6557 2.1964 2.1964 2.4443 2.4443 6.8080 6.8080 6.9426 6.9426 8.9600 8.9600 9.4379 9.4379 9.9034 9.9034 10.0720 10.0720 11.0269 11.0269 11.3217 11.3217 11.6185 11.6185 11.8858 11.8858 12.2845 12.2845 12.5641 12.5641 12.9521 12.9521 13.0659 13.0659 16.5813 16.5813 16.7133 16.7133 16.8585 16.8585 17.9222 17.9222 18.0843 18.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2226 0.1217 ( 4692 PWs) bands (ev): -71.9593 -71.9593 -71.9593 -71.9593 -40.3794 -40.3794 -40.3792 -40.3792 -28.3080 -28.3080 -28.3075 -28.3075 -28.1632 -28.1632 -28.1621 -28.1621 0.0532 0.0532 0.7616 0.7616 1.8041 1.8041 2.2116 2.2116 7.0041 7.0041 7.1708 7.1708 8.8893 8.8893 9.7570 9.7570 10.0073 10.0073 10.1269 10.1269 11.1566 11.1566 11.2970 11.2970 11.5041 11.5041 11.7832 11.7832 12.0617 12.0617 12.3668 12.3668 13.0082 13.0082 13.1541 13.1541 16.1765 16.1765 16.6105 16.6105 16.7435 16.7435 17.6923 17.6923 18.2824 18.2824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2226-0.2433 ( 4726 PWs) bands (ev): -71.9593 -71.9593 -71.9593 -71.9593 -40.3793 -40.3793 -40.3793 -40.3793 -28.3078 -28.3078 -28.3078 -28.3078 -28.1627 -28.1627 -28.1627 -28.1627 0.5657 0.5657 0.5657 0.5657 1.7082 1.7082 1.7082 1.7082 7.2316 7.2316 7.2316 7.2316 9.5575 9.5575 9.5575 9.5575 10.1119 10.1119 10.1119 10.1119 11.1376 11.1376 11.1376 11.1376 11.4070 11.4070 11.4070 11.4070 12.3441 12.3441 12.3441 12.3441 13.1456 13.1456 13.1456 13.1456 15.8753 15.8753 15.8753 15.8753 17.0743 17.0743 17.0743 17.0743 18.7301 18.7301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 4689 PWs) bands (ev): -71.9581 -71.9581 -71.9581 -71.9581 -40.3839 -40.3839 -40.3829 -40.3829 -28.3220 -28.3220 -28.3202 -28.3202 -28.1719 -28.1719 -28.1665 -28.1665 -0.6950 -0.6950 1.2620 1.2620 2.8661 2.8661 3.3443 3.3443 6.7378 6.7378 7.4872 7.4872 8.5285 8.5285 9.1361 9.1361 9.5517 9.5517 9.9715 9.9715 10.2373 10.2373 11.0723 11.0723 11.6749 11.6749 11.8011 11.8011 12.0591 12.0591 12.5398 12.5398 12.7506 12.7506 13.1018 13.1018 14.2745 14.2745 15.4698 15.4698 16.8697 16.8697 17.0292 17.0292 17.9252 17.9252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1217 ( 4678 PWs) bands (ev): -71.9581 -71.9581 -71.9581 -71.9581 -40.3838 -40.3838 -40.3830 -40.3830 -28.3218 -28.3218 -28.3204 -28.3204 -28.1711 -28.1711 -28.1673 -28.1673 -0.4685 -0.4685 0.9068 0.9068 2.8810 2.8810 3.2646 3.2646 6.8399 6.8399 8.1497 8.1497 8.2137 8.2137 8.6929 8.6929 9.0988 9.0988 10.4403 10.4403 10.7352 10.7352 10.9624 10.9624 11.7293 11.7293 11.8038 11.8038 12.2013 12.2013 12.3733 12.3733 12.7264 12.7264 13.3648 13.3648 14.6347 14.6347 15.4794 15.4794 16.4754 16.4754 16.8123 16.8123 17.8420 17.8420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2433 ( 4676 PWs) bands (ev): -71.9581 -71.9581 -71.9581 -71.9581 -40.3834 -40.3834 -40.3834 -40.3834 -28.3214 -28.3214 -28.3208 -28.3208 -28.1696 -28.1696 -28.1688 -28.1688 0.1499 0.1499 0.1501 0.1501 3.0582 3.0582 3.0701 3.0701 7.2191 7.2191 7.2487 7.2487 8.7567 8.7567 8.7815 8.7815 9.7957 9.7957 9.9113 9.9113 11.0116 11.0116 11.0308 11.0308 11.4706 11.4706 11.7206 11.7206 12.0676 12.0676 12.1218 12.1218 13.1968 13.1968 13.4198 13.4198 15.2695 15.2695 15.4262 15.4262 16.8326 16.8326 16.9145 16.9145 17.1209 17.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1113-0.0000 ( 4693 PWs) bands (ev): -71.9581 -71.9581 -71.9581 -71.9581 -40.3838 -40.3838 -40.3830 -40.3830 -28.3219 -28.3219 -28.3204 -28.3204 -28.1714 -28.1714 -28.1670 -28.1670 -0.4991 -0.4991 1.2409 1.2409 2.7417 2.7417 2.8938 2.8938 7.2896 7.2896 7.5648 7.5648 7.8652 7.8652 9.1862 9.1862 9.9266 9.9266 10.1337 10.1337 10.5096 10.5096 10.9392 10.9392 11.4761 11.4761 11.8152 11.8152 12.3036 12.3036 12.4604 12.4604 12.8533 12.8533 13.0011 13.0011 14.6553 14.6553 15.8002 15.8002 16.6567 16.6567 17.3037 17.3037 17.4958 17.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1113 0.1217 ( 4696 PWs) bands (ev): -71.9581 -71.9581 -71.9581 -71.9581 -40.3837 -40.3837 -40.3831 -40.3831 -28.3217 -28.3217 -28.3206 -28.3206 -28.1708 -28.1708 -28.1676 -28.1676 -0.2777 -0.2777 0.9985 0.9985 2.5202 2.5202 2.9265 2.9265 7.3387 7.3387 7.5759 7.5759 8.1877 8.1877 9.1652 9.1652 9.5981 9.5981 10.3554 10.3554 10.7015 10.7015 11.0131 11.0131 11.4735 11.4735 11.8991 11.8991 12.1363 12.1363 12.3357 12.3357 12.9034 12.9034 13.2666 13.2666 14.8107 14.8107 15.7062 15.7062 16.5479 16.5479 16.9876 16.9876 17.5795 17.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1113-0.2433 ( 4692 PWs) bands (ev): -71.9581 -71.9581 -71.9581 -71.9581 -40.3834 -40.3834 -40.3834 -40.3834 -28.3214 -28.3214 -28.3209 -28.3209 -28.1695 -28.1695 -28.1689 -28.1689 0.3197 0.3197 0.3203 0.3203 2.6649 2.6649 2.6742 2.6742 7.3525 7.3525 7.3712 7.3712 9.0015 9.0015 9.0200 9.0200 9.7896 9.7896 9.9577 9.9577 10.8837 10.8837 11.0074 11.0074 11.7187 11.7187 11.8159 11.8159 12.0948 12.0948 12.1428 12.1428 12.9671 12.9671 13.1715 13.1715 15.4432 15.4432 15.5016 15.5016 16.4400 16.4400 16.4906 16.4906 17.9875 17.9876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2226-0.0000 ( 4697 PWs) bands (ev): -71.9581 -71.9581 -71.9581 -71.9581 -40.3836 -40.3836 -40.3833 -40.3833 -28.3216 -28.3216 -28.3208 -28.3208 -28.1702 -28.1702 -28.1683 -28.1683 0.0575 0.0575 0.8162 0.8162 2.4406 2.4406 2.6382 2.6382 7.0439 7.0439 7.2009 7.2009 9.0073 9.0073 9.4639 9.4639 9.7952 9.7952 10.0777 10.0777 10.7981 10.7981 10.9809 10.9809 11.4004 11.4004 11.8714 11.8714 12.2451 12.2451 12.4518 12.4518 12.8572 12.8572 12.9483 12.9483 15.4992 15.4992 16.3179 16.3179 16.7212 16.7212 17.0293 17.0293 17.3619 17.3619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2226 0.1217 ( 4701 PWs) bands (ev): -71.9581 -71.9581 -71.9581 -71.9581 -40.3835 -40.3835 -40.3833 -40.3833 -28.3215 -28.3215 -28.3209 -28.3209 -28.1699 -28.1699 -28.1685 -28.1685 0.2587 0.2587 0.9161 0.9161 2.0554 2.0554 2.4148 2.4148 7.2448 7.2448 7.4194 7.4194 8.9082 8.9082 9.6364 9.6364 9.9698 9.9698 10.1450 10.1450 10.5777 10.5777 11.0546 11.0546 11.5308 11.5308 11.8324 11.8324 12.1067 12.1067 12.4298 12.4298 12.8990 12.8990 13.0410 13.0410 15.3362 15.3362 16.2179 16.2179 16.3606 16.3606 16.8845 16.8845 17.2214 17.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2226-0.2433 ( 4706 PWs) bands (ev): -71.9581 -71.9581 -71.9581 -71.9581 -40.3834 -40.3834 -40.3834 -40.3834 -28.3213 -28.3213 -28.3211 -28.3211 -28.1694 -28.1694 -28.1691 -28.1691 0.7473 0.7473 0.7485 0.7485 1.9338 1.9338 1.9380 1.9380 7.4708 7.4708 7.4747 7.4747 9.4009 9.4009 9.4665 9.4665 9.9697 9.9697 10.1898 10.1898 10.7035 10.7035 10.8920 10.8920 11.4087 11.4087 11.4132 11.4132 12.4984 12.4984 12.5120 12.5120 13.0944 13.0944 13.1499 13.1499 15.3959 15.3959 15.4416 15.4416 16.3139 16.3139 16.3288 16.3288 17.3680 17.3695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 4693 PWs) bands (ev): -71.9553 -71.9553 -71.9553 -71.9553 -40.3938 -40.3938 -40.3930 -40.3930 -28.3630 -28.3630 -28.3615 -28.3615 -28.1783 -28.1783 -28.1732 -28.1732 0.0127 0.0127 1.8021 1.8021 3.2226 3.2226 3.5838 3.5838 7.6823 7.6823 8.0671 8.0671 8.5204 8.5204 9.0511 9.0511 9.1443 9.1443 9.5657 9.5657 10.1035 10.1035 10.4740 10.4740 11.0231 11.0231 11.6858 11.6858 12.0661 12.0661 12.2081 12.2081 12.5239 12.5239 12.6216 12.6216 14.0963 14.0963 14.3578 14.3578 16.5128 16.5128 16.6763 16.6763 17.0221 17.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1217 ( 4679 PWs) bands (ev): -71.9553 -71.9553 -71.9553 -71.9553 -40.3937 -40.3937 -40.3931 -40.3931 -28.3629 -28.3629 -28.3616 -28.3616 -28.1776 -28.1776 -28.1739 -28.1739 0.2320 0.2320 1.5136 1.5136 3.1920 3.1920 3.5113 3.5113 7.5354 7.5354 8.5184 8.5184 8.6315 8.6315 8.9210 8.9210 9.2756 9.2756 9.3789 9.3789 9.7157 9.7157 10.5772 10.5772 11.3493 11.3493 11.6062 11.6062 11.8938 11.8938 12.2432 12.2432 12.6182 12.6182 13.2577 13.2577 14.1705 14.1705 14.4953 14.4953 16.4977 16.4977 16.6744 16.6744 16.9341 16.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2433 ( 4688 PWs) bands (ev): -71.9553 -71.9553 -71.9553 -71.9553 -40.3934 -40.3934 -40.3934 -40.3934 -28.3627 -28.3627 -28.3618 -28.3618 -28.1764 -28.1764 -28.1752 -28.1752 0.8234 0.8234 0.8243 0.8243 3.3179 3.3179 3.3437 3.3437 7.6988 7.6988 7.7187 7.7187 9.0921 9.0921 9.1541 9.1541 9.3123 9.3123 9.5015 9.5015 10.3071 10.3071 10.3579 10.3579 11.2954 11.2954 11.3746 11.3746 11.7717 11.7717 11.7921 11.7921 13.1526 13.1526 13.2918 13.2918 14.6396 14.6396 14.7516 14.7516 16.3052 16.3052 16.3810 16.3810 17.3835 17.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1113-0.0000 ( 4694 PWs) bands (ev): -71.9553 -71.9553 -71.9553 -71.9553 -40.3938 -40.3938 -40.3931 -40.3931 -28.3629 -28.3629 -28.3616 -28.3616 -28.1779 -28.1779 -28.1737 -28.1737 0.1772 0.1772 1.6861 1.6861 3.1896 3.1896 3.3780 3.3780 7.7703 7.7703 8.1280 8.1280 8.2492 8.2492 9.1643 9.1643 9.2480 9.2480 9.9380 9.9380 10.1342 10.1342 10.6193 10.6193 10.9323 10.9323 11.5659 11.5659 11.8396 11.8396 12.0759 12.0759 12.3111 12.3111 12.6919 12.6919 14.4218 14.4218 14.8940 14.8940 16.4079 16.4079 16.6724 16.6724 17.1892 17.1892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1113 0.1217 ( 4690 PWs) bands (ev): -71.9553 -71.9553 -71.9553 -71.9553 -40.3936 -40.3936 -40.3932 -40.3932 -28.3628 -28.3628 -28.3617 -28.3617 -28.1773 -28.1773 -28.1743 -28.1743 0.3901 0.3901 1.5261 1.5261 2.9671 2.9671 3.3394 3.3394 7.7286 7.7286 8.2181 8.2181 8.4352 8.4352 9.0394 9.0394 9.5179 9.5179 9.6531 9.6531 10.1196 10.1196 10.5582 10.5582 11.2006 11.2006 11.5091 11.5091 11.7369 11.7369 12.3305 12.3305 12.5198 12.5198 13.1150 13.1150 14.2373 14.2373 14.8426 14.8426 16.2929 16.2929 16.5935 16.5935 16.8165 16.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1113-0.2433 ( 4700 PWs) bands (ev): -71.9553 -71.9553 -71.9553 -71.9553 -40.3934 -40.3934 -40.3934 -40.3934 -28.3627 -28.3627 -28.3619 -28.3619 -28.1763 -28.1763 -28.1753 -28.1753 0.9515 0.9515 0.9518 0.9518 3.0570 3.0570 3.0765 3.0765 7.8352 7.8352 7.8516 7.8516 8.8367 8.8367 8.8407 8.8407 9.7209 9.7209 9.8275 9.8275 10.3954 10.3954 10.3982 10.3982 11.2202 11.2202 11.3221 11.3221 11.9848 11.9848 12.0301 12.0301 12.9408 12.9408 13.0929 13.0929 14.6897 14.6897 14.6984 14.6984 16.0533 16.0533 16.0689 16.0689 17.2121 17.2121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2226-0.0000 ( 4672 PWs) bands (ev): -71.9553 -71.9553 -71.9553 -71.9553 -40.3936 -40.3936 -40.3933 -40.3933 -28.3627 -28.3627 -28.3618 -28.3618 -28.1769 -28.1769 -28.1747 -28.1747 0.6347 0.6347 1.2423 1.2423 3.1004 3.1004 3.2099 3.2099 7.6624 7.6624 7.8218 7.8218 8.6630 8.6630 9.1107 9.1107 9.6660 9.6660 9.9543 9.9543 10.3868 10.3868 10.5457 10.5457 11.0370 11.0370 11.4437 11.4437 11.7277 11.7277 12.0377 12.0377 12.2592 12.2592 12.6831 12.6831 14.9347 14.9347 15.1162 15.1162 16.3133 16.3133 16.5004 16.5004 17.1963 17.1963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2226 0.1217 ( 4687 PWs) bands (ev): -71.9553 -71.9553 -71.9553 -71.9553 -40.3935 -40.3935 -40.3933 -40.3933 -28.3626 -28.3626 -28.3620 -28.3620 -28.1766 -28.1766 -28.1750 -28.1750 0.8210 0.8210 1.3315 1.3315 2.7531 2.7531 2.9974 2.9974 7.8380 7.8380 7.9688 7.9688 8.5543 8.5543 8.9003 8.9003 9.8441 9.8441 9.9661 9.9661 10.5132 10.5132 10.7999 10.7999 11.1274 11.1274 11.3455 11.3455 11.7878 11.7878 12.0501 12.0501 12.5770 12.5770 12.7858 12.7858 14.4872 14.4872 14.9940 14.9940 15.9478 15.9478 16.6408 16.6408 16.8976 16.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2226-0.2433 ( 4696 PWs) bands (ev): -71.9553 -71.9553 -71.9553 -71.9553 -40.3934 -40.3934 -40.3934 -40.3934 -28.3625 -28.3625 -28.3622 -28.3622 -28.1760 -28.1760 -28.1756 -28.1756 1.2355 1.2355 1.2361 1.2361 2.5824 2.5824 2.5897 2.5897 8.0299 8.0299 8.0353 8.0353 8.5980 8.5980 8.5997 8.5997 10.1939 10.1939 10.1993 10.1993 10.4185 10.4185 10.5202 10.5202 11.2693 11.2693 11.4233 11.4233 12.0727 12.0727 12.0967 12.0967 12.9073 12.9073 12.9690 12.9690 14.2738 14.2738 14.3207 14.3207 16.1300 16.1300 16.1689 16.1689 17.0653 17.0655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 4682 PWs) bands (ev): -71.9525 -71.9525 -71.9525 -71.9525 -40.4037 -40.4037 -40.4032 -40.4032 -28.4110 -28.4110 -28.4099 -28.4099 -28.1759 -28.1759 -28.1728 -28.1728 1.0689 1.0689 2.3597 2.3597 3.6417 3.6417 3.8244 3.8244 7.3692 7.3692 8.2022 8.2022 8.3928 8.3928 8.8052 8.8052 9.1859 9.1859 9.3152 9.3152 9.8847 9.8847 10.0750 10.0750 10.9077 10.9077 11.1107 11.1107 12.0776 12.0776 12.1504 12.1504 12.3206 12.3206 12.7959 12.7959 14.4294 14.4294 14.6058 14.6058 16.1404 16.1404 16.4223 16.4223 16.6955 16.6955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1217 ( 4686 PWs) bands (ev): -71.9525 -71.9525 -71.9525 -71.9525 -40.4036 -40.4036 -40.4033 -40.4033 -28.4109 -28.4109 -28.4099 -28.4099 -28.1755 -28.1755 -28.1732 -28.1732 1.2718 1.2718 2.2643 2.2643 3.4930 3.4930 3.7362 3.7362 7.2191 7.2191 7.9460 7.9460 8.2976 8.2976 8.7848 8.7848 9.1656 9.1656 9.6388 9.6388 9.8865 9.8865 10.7784 10.7784 11.0921 11.0921 11.4807 11.4807 11.6511 11.6511 11.8881 11.8881 12.2303 12.2303 12.9194 12.9194 14.5234 14.5234 14.6802 14.6802 15.9558 15.9558 16.5457 16.5457 16.7856 16.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2433 ( 4702 PWs) bands (ev): -71.9525 -71.9525 -71.9525 -71.9525 -40.4035 -40.4035 -40.4035 -40.4035 -28.4109 -28.4109 -28.4100 -28.4100 -28.1750 -28.1750 -28.1738 -28.1738 1.7879 1.7879 1.7966 1.7966 3.5219 3.5219 3.5483 3.5483 7.3212 7.3212 7.3372 7.3372 8.3734 8.3734 8.4279 8.4279 9.8842 9.8842 10.0018 10.0018 10.4629 10.4629 10.5434 10.5434 10.9408 10.9408 11.1406 11.1406 11.6380 11.6380 11.8068 11.8068 12.7522 12.7522 12.8670 12.8670 14.8006 14.8006 14.8320 14.8320 15.5063 15.5063 15.5067 15.5067 17.4690 17.4693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1113-0.0000 ( 4688 PWs) bands (ev): -71.9525 -71.9525 -71.9525 -71.9525 -40.4037 -40.4037 -40.4033 -40.4033 -28.4109 -28.4109 -28.4100 -28.4100 -28.1757 -28.1757 -28.1731 -28.1731 1.1521 1.1521 2.1320 2.1320 3.7093 3.7093 4.0006 4.0006 7.5937 7.5937 8.0999 8.0999 8.1595 8.1595 8.7172 8.7172 8.9891 8.9891 9.7033 9.7033 9.9425 9.9425 10.2047 10.2047 10.5479 10.5479 11.2394 11.2394 11.6163 11.6163 11.9204 11.9204 12.2275 12.2275 12.7706 12.7706 14.6952 14.6952 14.9852 14.9852 16.4657 16.4657 16.6102 16.6102 16.7800 16.7800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1113 0.1217 ( 4691 PWs) bands (ev): -71.9525 -71.9525 -71.9525 -71.9525 -40.4036 -40.4036 -40.4033 -40.4033 -28.4109 -28.4109 -28.4100 -28.4100 -28.1754 -28.1754 -28.1734 -28.1734 1.3437 1.3437 2.1187 2.1187 3.5189 3.5189 3.8371 3.8371 7.3755 7.3755 7.9576 7.9576 8.2333 8.2333 8.6525 8.6525 9.0702 9.0702 9.5332 9.5332 10.2483 10.2483 10.5573 10.5573 10.7200 10.7200 11.4065 11.4065 11.7986 11.7986 11.9327 11.9327 12.2077 12.2077 12.8934 12.8934 14.5472 14.5472 14.9608 14.9608 15.8546 15.8546 16.3636 16.3636 16.9032 16.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1113-0.2433 ( 4694 PWs) bands (ev): -71.9525 -71.9525 -71.9525 -71.9525 -40.4035 -40.4035 -40.4035 -40.4035 -28.4108 -28.4108 -28.4101 -28.4101 -28.1749 -28.1749 -28.1739 -28.1739 1.8029 1.8029 1.8109 1.8109 3.5112 3.5112 3.5293 3.5293 7.4888 7.4888 7.5193 7.5193 8.2536 8.2536 8.2953 8.2953 9.6649 9.6649 9.7114 9.7114 10.3088 10.3088 10.4302 10.4302 11.3205 11.3205 11.3528 11.3528 11.6685 11.6685 11.7791 11.7791 12.7866 12.7866 12.8919 12.8919 14.6263 14.6263 14.7108 14.7108 15.7439 15.7439 15.8791 15.8791 17.3171 17.3324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2226-0.0000 ( 4693 PWs) bands (ev): -71.9525 -71.9525 -71.9525 -71.9525 -40.4036 -40.4036 -40.4034 -40.4034 -28.4108 -28.4108 -28.4101 -28.4101 -28.1753 -28.1753 -28.1736 -28.1736 1.3848 1.3848 1.7319 1.7319 3.8885 3.8885 4.1180 4.1180 7.9705 7.9705 8.1293 8.1293 8.2412 8.2412 8.7521 8.7521 8.8039 8.8039 9.2404 9.2404 9.5452 9.5452 9.7462 9.7462 11.0434 11.0434 11.3046 11.3046 11.5537 11.5537 11.7484 11.7484 12.2608 12.2608 12.5542 12.5542 14.9404 14.9404 15.1388 15.1388 16.4527 16.4527 16.8277 16.8277 16.9853 16.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2226 0.1217 ( 4698 PWs) bands (ev): -71.9525 -71.9525 -71.9525 -71.9525 -40.4036 -40.4036 -40.4034 -40.4034 -28.4107 -28.4107 -28.4102 -28.4102 -28.1751 -28.1751 -28.1738 -28.1738 1.5407 1.5407 1.8222 1.8222 3.6662 3.6662 3.8626 3.8626 7.7410 7.7410 7.8637 7.8637 8.2003 8.2003 8.5718 8.5718 8.9910 8.9910 9.3332 9.3332 10.1211 10.1211 10.3280 10.3280 10.8162 10.8162 11.0675 11.0675 11.7188 11.7188 11.9706 11.9706 12.5043 12.5043 12.8094 12.8094 14.7326 14.7326 14.9460 14.9460 16.2453 16.2453 16.6388 16.6388 16.8845 16.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2226-0.2433 ( 4688 PWs) bands (ev): -71.9525 -71.9525 -71.9525 -71.9525 -40.4035 -40.4035 -40.4035 -40.4035 -28.4106 -28.4106 -28.4103 -28.4103 -28.1746 -28.1746 -28.1742 -28.1742 1.8267 1.8267 1.8303 1.8303 3.5040 3.5040 3.5091 3.5091 7.6881 7.6881 7.7109 7.7109 8.1616 8.1616 8.1718 8.1718 9.5837 9.5837 9.6001 9.6001 10.0160 10.0160 10.0429 10.0429 11.4688 11.4688 11.4865 11.4865 11.7882 11.7882 11.8453 11.8453 12.8542 12.8542 12.9031 12.9031 14.4629 14.4629 14.5134 14.5134 16.1892 16.1892 16.2583 16.2583 17.4652 17.4652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4654 PWs) bands (ev): -71.9513 -71.9513 -71.9513 -71.9513 -40.4076 -40.4076 -40.4076 -40.4076 -28.4314 -28.4314 -28.4314 -28.4314 -28.1725 -28.1725 -28.1725 -28.1725 2.1241 2.1241 2.1241 2.1241 3.8793 3.8793 3.8793 3.8793 7.1631 7.1631 7.1631 7.1631 8.5148 8.5148 8.5148 8.5148 9.6801 9.6801 9.6801 9.6801 10.2816 10.2816 10.2816 10.2816 10.3629 10.3629 10.3629 10.3629 12.1060 12.1060 12.1060 12.1060 12.7088 12.7088 12.7088 12.7088 14.9412 14.9412 14.9412 14.9412 16.1713 16.1713 16.1713 16.1713 17.1886 17.1886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1217 ( 4682 PWs) bands (ev): -71.9514 -71.9514 -71.9514 -71.9514 -40.4077 -40.4077 -40.4076 -40.4076 -28.4317 -28.4317 -28.4311 -28.4311 -28.1729 -28.1729 -28.1721 -28.1721 2.2600 2.2600 2.2765 2.2765 3.7012 3.7012 3.7104 3.7104 6.8172 6.8172 6.8526 6.8526 8.6114 8.6114 8.6117 8.6117 9.6517 9.6517 9.7174 9.7174 10.2698 10.2698 10.3082 10.3082 11.2259 11.2259 11.3449 11.3449 11.7230 11.7230 11.8434 11.8434 12.3433 12.3433 12.4353 12.4353 15.0190 15.0190 15.0494 15.0494 15.7548 15.7548 15.9292 15.9292 17.1763 17.1763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2433 ( 4712 PWs) bands (ev): -71.9514 -71.9514 -71.9514 -71.9514 -40.4077 -40.4077 -40.4076 -40.4076 -28.4319 -28.4319 -28.4310 -28.4310 -28.1732 -28.1732 -28.1719 -28.1719 2.4484 2.4484 2.4788 2.4788 3.4750 3.4750 3.4782 3.4782 6.5813 6.5813 6.6183 6.6183 8.4971 8.4971 8.5421 8.5421 10.1540 10.1540 10.3257 10.3257 10.6410 10.6410 10.7497 10.7497 10.7565 10.7565 10.7867 10.7867 11.5703 11.5703 11.5835 11.5835 12.7816 12.7816 12.8860 12.8860 14.8497 14.8497 15.0183 15.0183 15.3111 15.3111 15.4363 15.4363 17.2574 17.2574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1113 0.0000 ( 4694 PWs) bands (ev): -71.9514 -71.9514 -71.9514 -71.9514 -40.4077 -40.4077 -40.4076 -40.4076 -28.4316 -28.4316 -28.4313 -28.4313 -28.1730 -28.1730 -28.1721 -28.1721 2.0138 2.0138 2.0179 2.0179 4.0695 4.0695 4.1602 4.1602 7.3878 7.3878 7.3976 7.3976 8.3001 8.3001 8.3587 8.3587 9.2559 9.2559 9.3086 9.3086 9.7601 9.7601 9.8096 9.8096 11.1589 11.1589 11.3190 11.3190 11.5477 11.5477 11.6028 11.6028 12.6412 12.6412 12.6681 12.6681 15.1050 15.1050 15.2783 15.2783 16.2915 16.2915 16.4794 16.4794 16.8734 16.8734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1113 0.1217 ( 4690 PWs) bands (ev): -71.9514 -71.9514 -71.9514 -71.9514 -40.4077 -40.4077 -40.4076 -40.4076 -28.4317 -28.4317 -28.4312 -28.4312 -28.1730 -28.1730 -28.1721 -28.1721 2.1133 2.1133 2.1781 2.1781 3.8373 3.8373 4.0477 4.0477 6.9030 6.9030 7.0910 7.0910 8.5602 8.5602 8.6623 8.6623 8.7663 8.7663 9.3052 9.3052 10.3650 10.3650 10.6739 10.6739 10.7993 10.7993 11.3741 11.3741 11.5749 11.5749 11.8565 11.8565 12.4501 12.4501 12.7513 12.7513 14.9384 14.9384 15.2718 15.2718 15.8000 15.8000 16.4468 16.4468 16.7810 16.7810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1113-0.2433 ( 4680 PWs) bands (ev): -71.9514 -71.9514 -71.9514 -71.9514 -40.4077 -40.4077 -40.4076 -40.4076 -28.4318 -28.4318 -28.4311 -28.4311 -28.1730 -28.1730 -28.1720 -28.1720 2.2948 2.2948 2.3168 2.3168 3.7272 3.7272 3.7310 3.7310 6.7380 6.7380 6.7932 6.7932 8.3668 8.3668 8.4151 8.4151 9.5237 9.5237 9.5928 9.5928 10.3009 10.3009 10.3150 10.3150 11.5031 11.5031 11.5065 11.5065 11.8133 11.8133 11.8237 11.8237 12.5395 12.5395 12.6005 12.6005 14.9540 14.9540 15.1476 15.1476 15.7825 15.7825 15.9399 15.9399 16.9974 16.9974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2226 0.0000 ( 4688 PWs) bands (ev): -71.9514 -71.9514 -71.9514 -71.9514 -40.4077 -40.4077 -40.4076 -40.4076 -28.4317 -28.4317 -28.4312 -28.4312 -28.1733 -28.1733 -28.1719 -28.1719 1.8720 1.8720 1.8728 1.8728 4.4358 4.4358 4.5966 4.5966 7.5677 7.5677 7.6252 7.6252 8.2022 8.2022 8.2727 8.2727 8.8198 8.8198 8.9061 8.9061 9.4616 9.4616 9.5331 9.5331 10.9090 10.9090 11.2920 11.2920 11.4472 11.4472 11.7157 11.7157 12.3966 12.3966 12.5675 12.5675 15.4409 15.4409 15.4945 15.4945 16.7769 16.7769 16.8100 16.8100 16.9316 16.9316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2226 0.1217 ( 4704 PWs) bands (ev): -71.9514 -71.9514 -71.9514 -71.9514 -40.4077 -40.4077 -40.4076 -40.4076 -28.4317 -28.4317 -28.4313 -28.4313 -28.1731 -28.1731 -28.1721 -28.1721 1.9734 1.9734 2.0025 2.0025 4.2329 4.2329 4.4034 4.4034 7.3133 7.3133 7.4056 7.4056 7.7139 7.7139 8.2026 8.2026 8.9108 8.9108 9.2072 9.2072 10.0621 10.0621 10.3201 10.3201 10.5802 10.5802 10.9514 10.9514 11.7566 11.7566 11.8644 11.8644 12.6606 12.6606 12.9467 12.9467 15.2053 15.2053 15.3990 15.3990 16.4464 16.4464 16.6554 16.6554 16.7694 16.7694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2226-0.2433 ( 4684 PWs) bands (ev): -71.9514 -71.9514 -71.9514 -71.9514 -40.4077 -40.4077 -40.4076 -40.4076 -28.4316 -28.4316 -28.4313 -28.4313 -28.1727 -28.1727 -28.1724 -28.1724 2.1209 2.1209 2.1287 2.1287 4.0896 4.0896 4.0936 4.0936 7.1218 7.1218 7.2019 7.2019 7.7698 7.7698 7.8391 7.8391 9.3787 9.3787 9.4362 9.4362 9.9204 9.9204 9.9610 9.9610 11.3965 11.3965 11.4474 11.4474 11.8590 11.8590 11.8872 11.8872 12.9426 12.9426 12.9447 12.9447 15.0128 15.0128 15.1023 15.1023 16.3795 16.3795 16.4342 16.4342 17.0220 17.0220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7948 ev ! total energy = -481.55173878 Ry Harris-Foulkes estimate = -481.55173876 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -153.82538151 Ry hartree contribution = 100.81579600 Ry xc contribution = -122.86582192 Ry ewald contribution = -305.67633135 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file As2Os.save init_run : 2.74s CPU 2.98s WALL ( 1 calls) electrons : 72.21s CPU 72.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 2.57s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 61.52s CPU 61.83s WALL ( 10 calls) sum_band : 9.84s CPU 9.93s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.82s CPU 0.82s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.12s WALL ( 945 calls) cegterg : 59.18s CPU 59.47s WALL ( 450 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.74s WALL ( 450 calls) addusdens : 0.30s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 42.20s CPU 42.90s WALL ( 1596 calls) s_psi : 2.62s CPU 2.67s WALL ( 1596 calls) g_psi : 0.09s CPU 0.09s WALL ( 1101 calls) cdiaghg : 10.41s CPU 10.22s WALL ( 1506 calls) cegterg:over : 2.05s CPU 1.80s WALL ( 1101 calls) cegterg:upda : 0.43s CPU 0.69s WALL ( 1101 calls) cegterg:last : 0.19s CPU 0.34s WALL ( 450 calls) Called by h_psi: h_psi:vloc : 38.58s CPU 39.21s WALL ( 1596 calls) h_psi:vnl : 3.58s CPU 3.62s WALL ( 1596 calls) add_vuspsi : 1.35s CPU 1.79s WALL ( 1596 calls) General routines calbec : 3.02s CPU 2.46s WALL ( 2046 calls) fft : 0.09s CPU 0.13s WALL ( 304 calls) ffts : 0.04s CPU 0.02s WALL ( 80 calls) fftw : 45.00s CPU 45.59s WALL ( 332088 calls) interpolate : 0.06s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 31.44s CPU 29.80s WALL ( 332472 calls) PWSCF : 1m19.21s CPU 1m21.98s WALL This run was terminated on: 16:47:54 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=