Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:29:20 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 34 28 8 1414 1037 166 Max 35 29 9 1421 1049 171 Sum 1249 1023 305 51005 37545 6043 bravais-lattice index = 14 lattice parameter (alat) = 5.6932 a.u. unit-cell volume = 681.0213 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.693177 celldm(2)= 1.796229 celldm(3)= 2.054635 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 1.796229 0.000000 ) a(3) = ( 0.000000 0.000000 2.054635 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.556722 -0.000000 ) b(3) = ( 0.000000 0.000000 0.486704 ) PseudoPot. # 1 for As read from file: /users/gautes/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: /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 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 ) ( 0.8981146 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0273177 ) 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 ) ( 0.8981146 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0273177 ) 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 ) ( 0.8981146 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0273177 ) 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 ) ( 0.8981146 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0273177 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.1216761), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2433522), wk = 0.0062500 k( 4) = ( 0.0000000 0.1113444 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1113444 0.1216761), wk = 0.0250000 k( 6) = ( 0.0000000 0.1113444 -0.2433522), wk = 0.0125000 k( 7) = ( 0.0000000 0.2226887 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2226887 0.1216761), wk = 0.0250000 k( 9) = ( 0.0000000 0.2226887 -0.2433522), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1216761), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2433522), wk = 0.0125000 k( 13) = ( 0.1250000 0.1113444 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1113444 0.1216761), wk = 0.0500000 k( 15) = ( 0.1250000 0.1113444 -0.2433522), wk = 0.0250000 k( 16) = ( 0.1250000 0.2226887 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2226887 0.1216761), wk = 0.0500000 k( 18) = ( 0.1250000 0.2226887 -0.2433522), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1216761), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2433522), wk = 0.0125000 k( 22) = ( 0.2500000 0.1113444 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1113444 0.1216761), wk = 0.0500000 k( 24) = ( 0.2500000 0.1113444 -0.2433522), wk = 0.0250000 k( 25) = ( 0.2500000 0.2226887 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2226887 0.1216761), wk = 0.0500000 k( 27) = ( 0.2500000 0.2226887 -0.2433522), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1216761), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2433522), wk = 0.0125000 k( 31) = ( 0.3750000 0.1113444 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1113444 0.1216761), wk = 0.0500000 k( 33) = ( 0.3750000 0.1113444 -0.2433522), wk = 0.0250000 k( 34) = ( 0.3750000 0.2226887 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2226887 0.1216761), wk = 0.0500000 k( 36) = ( 0.3750000 0.2226887 -0.2433522), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1216761), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2433522), wk = 0.0062500 k( 40) = ( -0.5000000 0.1113444 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1113444 0.1216761), wk = 0.0250000 k( 42) = ( -0.5000000 0.1113444 -0.2433522), wk = 0.0125000 k( 43) = ( -0.5000000 0.2226887 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2226887 0.1216761), wk = 0.0250000 k( 45) = ( -0.5000000 0.2226887 -0.2433522), 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: 51005 G-vectors FFT dimensions: ( 30, 54, 64) Smooth grid: 37545 G-vectors FFT dimensions: ( 27, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 268, 62) NL pseudopotentials 0.25 Mb ( 134, 124) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1417) G-vector shells 0.01 Mb ( 714) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 268, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) 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 3.3 secs per-process dynamical memory: 29.2 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 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 12.2 secs total energy = -481.47826080 Ry Harris-Foulkes estimate = -481.60104888 Ry estimated scf accuracy < 0.20791800 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 3.4 total cpu time spent up to now is 18.7 secs total energy = -481.42267351 Ry Harris-Foulkes estimate = -481.66264721 Ry estimated scf accuracy < 0.61944490 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 3.1 total cpu time spent up to now is 24.6 secs total energy = -481.54692314 Ry Harris-Foulkes estimate = -481.55638130 Ry estimated scf accuracy < 0.02921277 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-05, avg # of iterations = 2.0 total cpu time spent up to now is 29.3 secs total energy = -481.55120033 Ry Harris-Foulkes estimate = -481.55126595 Ry estimated scf accuracy < 0.00023371 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 3.8 total cpu time spent up to now is 35.6 secs total energy = -481.55128405 Ry Harris-Foulkes estimate = -481.55128763 Ry estimated scf accuracy < 0.00001466 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 40.2 secs total energy = -481.55128573 Ry Harris-Foulkes estimate = -481.55128601 Ry estimated scf accuracy < 0.00000086 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 45.8 secs total energy = -481.55128598 Ry Harris-Foulkes estimate = -481.55128599 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 2.0 total cpu time spent up to now is 50.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4711 PWs) bands (ev): -71.9507 -71.9507 -71.9506 -71.9506 -40.3712 -40.3712 -40.3701 -40.3701 -28.3033 -28.3033 -28.3009 -28.3009 -28.1533 -28.1533 -28.1481 -28.1481 -0.9462 -0.9462 1.0353 1.0353 2.7597 2.7597 3.2587 3.2587 6.3840 6.3840 7.3030 7.3030 8.1925 8.1925 9.4014 9.4014 9.4882 9.4882 10.3624 10.3624 10.3745 10.3745 11.0147 11.0147 11.5175 11.5175 11.6566 11.6566 12.1962 12.1962 12.9481 12.9481 13.1065 13.1065 13.4294 13.4294 14.9521 14.9521 16.6026 16.6026 16.9113 16.9113 17.0414 17.0414 17.5723 17.5723 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 ( 4682 PWs) bands (ev): -71.9506 -71.9506 -71.9506 -71.9506 -40.3711 -40.3711 -40.3703 -40.3703 -28.3029 -28.3029 -28.3012 -28.3012 -28.1525 -28.1525 -28.1489 -28.1489 -0.7188 -0.7188 0.6688 0.6688 2.7826 2.7826 3.1771 3.1771 6.5379 6.5379 7.8691 7.8691 7.9661 7.9661 8.5850 8.5850 9.3396 9.3396 10.7465 10.7465 10.8139 10.8139 11.4159 11.4159 11.5954 11.5954 11.6703 11.6703 12.3408 12.3408 12.8578 12.8578 12.9897 12.9897 13.2434 13.2434 15.4561 15.4561 16.2675 16.2675 16.7223 16.7223 16.8011 16.8011 17.4983 17.4984 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 0.0000-0.2434 ( 4664 PWs) bands (ev): -71.9506 -71.9506 -71.9506 -71.9506 -40.3707 -40.3707 -40.3707 -40.3707 -28.3020 -28.3020 -28.3020 -28.3020 -28.1507 -28.1507 -28.1507 -28.1507 -0.0971 -0.0971 -0.0971 -0.0971 2.9727 2.9727 2.9727 2.9727 6.9828 6.9828 6.9828 6.9828 8.5854 8.5854 8.5854 8.5854 10.0221 10.0221 10.0221 10.0221 11.0851 11.0851 11.0851 11.0851 11.7478 11.7478 11.7478 11.7478 12.7481 12.7481 12.7481 12.7481 13.0858 13.0858 13.0858 13.0858 16.2608 16.2608 16.2608 16.2608 16.5977 16.5977 16.5977 16.5977 16.8865 16.8865 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): -71.9506 -71.9506 -71.9506 -71.9506 -40.3711 -40.3711 -40.3702 -40.3702 -28.3031 -28.3031 -28.3011 -28.3011 -28.1528 -28.1528 -28.1486 -28.1486 -0.7416 -0.7416 1.0486 1.0486 2.5727 2.5727 2.7472 2.7472 7.0619 7.0619 7.3689 7.3689 7.5992 7.5992 9.2093 9.2093 10.0677 10.0677 10.2047 10.2047 10.7280 10.7280 11.2393 11.2393 11.5286 11.5286 11.6881 11.6881 12.2903 12.2903 12.8276 12.8276 13.0203 13.0203 13.2930 13.2930 15.4673 15.4673 16.5794 16.5794 16.9072 16.9072 17.1240 17.1240 17.4332 17.4332 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 ( 4691 PWs) bands (ev): -71.9506 -71.9506 -71.9506 -71.9506 -40.3710 -40.3710 -40.3703 -40.3703 -28.3028 -28.3028 -28.3014 -28.3014 -28.1522 -28.1522 -28.1492 -28.1492 -0.5190 -0.5190 0.7830 0.7830 2.3704 2.3704 2.7859 2.7859 7.1349 7.1349 7.3022 7.3022 7.9883 7.9883 9.1338 9.1338 9.7237 9.7237 10.6514 10.6514 10.8771 10.8771 11.3236 11.3236 11.5066 11.5066 11.6795 11.6795 12.2885 12.2885 12.7916 12.7916 12.9526 12.9526 13.2458 13.2458 15.7855 15.7855 16.2732 16.2732 16.7115 16.7115 17.0430 17.0430 17.4787 17.4787 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 0.1113-0.2434 ( 4686 PWs) bands (ev): -71.9506 -71.9506 -71.9506 -71.9506 -40.3707 -40.3707 -40.3707 -40.3707 -28.3021 -28.3021 -28.3021 -28.3021 -28.1507 -28.1507 -28.1507 -28.1507 0.0843 0.0843 0.0843 0.0843 2.5326 2.5326 2.5326 2.5326 7.1315 7.1315 7.1315 7.1315 8.8542 8.8542 8.8542 8.8542 10.1189 10.1189 10.1189 10.1189 11.1806 11.1806 11.1806 11.1806 11.6536 11.6536 11.6536 11.6536 12.4842 12.4842 12.4842 12.4842 13.0415 13.0415 13.0415 13.0415 16.2363 16.2363 16.2363 16.2363 16.6225 16.6225 16.6225 16.6225 17.7982 17.7982 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 0.2227-0.0000 ( 4712 PWs) bands (ev): -71.9506 -71.9506 -71.9506 -71.9506 -40.3709 -40.3709 -40.3705 -40.3705 -28.3025 -28.3025 -28.3018 -28.3018 -28.1516 -28.1516 -28.1499 -28.1499 -0.1570 -0.1570 0.6477 0.6477 2.1957 2.1957 2.4538 2.4538 6.8197 6.8197 6.9374 6.9374 8.9619 8.9619 9.4628 9.4628 9.9359 9.9359 10.0779 10.0779 11.0319 11.0319 11.3152 11.3152 11.6192 11.6192 11.9016 11.9016 12.2616 12.2616 12.5580 12.5580 12.9691 12.9691 13.0843 13.0843 16.5979 16.5979 16.7313 16.7313 16.8914 16.8914 17.9209 17.9210 18.0889 18.0891 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 0.2227 0.1217 ( 4689 PWs) bands (ev): -71.9506 -71.9506 -71.9506 -71.9506 -40.3708 -40.3708 -40.3705 -40.3705 -28.3024 -28.3024 -28.3019 -28.3019 -28.1513 -28.1513 -28.1501 -28.1501 0.0471 0.0471 0.7495 0.7495 1.8122 1.8122 2.2189 2.2189 7.0087 7.0087 7.1800 7.1800 8.8944 8.8944 9.7674 9.7674 10.0128 10.0128 10.1463 10.1463 11.1568 11.1568 11.2895 11.2895 11.5029 11.5029 11.7997 11.7997 12.0634 12.0634 12.3714 12.3714 13.0252 13.0252 13.1696 13.1696 16.1920 16.1920 16.6292 16.6292 16.7510 16.7510 17.6937 17.6937 18.2908 18.2908 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 0.2227-0.2434 ( 4726 PWs) bands (ev): -71.9506 -71.9506 -71.9506 -71.9506 -40.3707 -40.3707 -40.3707 -40.3707 -28.3022 -28.3022 -28.3022 -28.3022 -28.1508 -28.1508 -28.1508 -28.1508 0.5537 0.5537 0.5537 0.5537 1.7192 1.7192 1.7192 1.7192 7.2428 7.2428 7.2428 7.2428 9.5552 9.5552 9.5552 9.5552 10.1136 10.1136 10.1136 10.1136 11.1489 11.1489 11.1489 11.1489 11.4105 11.4105 11.4105 11.4105 12.3554 12.3554 12.3554 12.3554 13.1599 13.1599 13.1599 13.1599 15.8917 15.8917 15.8917 15.8917 17.0806 17.0806 17.0806 17.0806 18.7324 18.7324 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 ( 4685 PWs) bands (ev): -71.9495 -71.9495 -71.9494 -71.9494 -40.3753 -40.3753 -40.3743 -40.3743 -28.3167 -28.3167 -28.3148 -28.3148 -28.1598 -28.1598 -28.1543 -28.1543 -0.7001 -0.7001 1.2381 1.2381 2.8926 2.8926 3.3535 3.3535 6.7403 6.7403 7.5142 7.5142 8.5218 8.5218 9.1203 9.1203 9.5579 9.5579 9.9899 9.9899 10.2516 10.2516 11.0613 11.0613 11.6823 11.6823 11.7966 11.7966 12.0650 12.0650 12.5477 12.5477 12.7557 12.7557 13.1145 13.1145 14.2752 14.2752 15.4574 15.4574 16.8876 16.8876 17.0715 17.0715 17.9509 17.9509 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): -71.9495 -71.9495 -71.9494 -71.9494 -40.3752 -40.3752 -40.3744 -40.3744 -28.3164 -28.3164 -28.3150 -28.3150 -28.1590 -28.1590 -28.1551 -28.1551 -0.4749 -0.4749 0.8878 0.8878 2.9057 2.9057 3.2763 3.2763 6.8386 6.8386 8.1487 8.1487 8.2247 8.2247 8.7075 8.7075 9.0914 9.0914 10.4443 10.4443 10.7390 10.7390 10.9672 10.9672 11.7297 11.7297 11.8088 11.8088 12.2118 12.2118 12.3782 12.3782 12.7395 12.7395 13.3737 13.3737 14.6345 14.6345 15.4736 15.4736 16.5069 16.5069 16.8254 16.8254 17.8625 17.8626 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 = 0.1250-0.0000-0.2434 ( 4676 PWs) bands (ev): -71.9494 -71.9494 -71.9494 -71.9494 -40.3748 -40.3748 -40.3748 -40.3748 -28.3160 -28.3160 -28.3154 -28.3154 -28.1575 -28.1575 -28.1567 -28.1567 0.1391 0.1391 0.1393 0.1393 3.0764 3.0764 3.0882 3.0882 7.2153 7.2153 7.2450 7.2450 8.7580 8.7580 8.7820 8.7820 9.8023 9.8023 9.9220 9.9220 11.0139 11.0139 11.0409 11.0409 11.4740 11.4740 11.7215 11.7215 12.0781 12.0781 12.1346 12.1346 13.2128 13.2128 13.4365 13.4365 15.2637 15.2637 15.4178 15.4178 16.8510 16.8511 16.9240 16.9241 17.1173 17.1298 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): -71.9495 -71.9495 -71.9494 -71.9494 -40.3752 -40.3752 -40.3744 -40.3744 -28.3165 -28.3165 -28.3150 -28.3150 -28.1593 -28.1593 -28.1549 -28.1549 -0.5042 -0.5042 1.2209 1.2209 2.7543 2.7543 2.9087 2.9087 7.3129 7.3129 7.5672 7.5672 7.8475 7.8475 9.2086 9.2086 9.9460 9.9460 10.1285 10.1285 10.5200 10.5200 10.9272 10.9272 11.4820 11.4820 11.8211 11.8211 12.3095 12.3095 12.4580 12.4580 12.8646 12.8646 13.0081 13.0081 14.6565 14.6565 15.7921 15.7921 16.6846 16.6846 17.3237 17.3237 17.5200 17.5200 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): -71.9495 -71.9495 -71.9494 -71.9494 -40.3751 -40.3751 -40.3745 -40.3745 -28.3163 -28.3163 -28.3152 -28.3152 -28.1587 -28.1587 -28.1555 -28.1555 -0.2840 -0.2840 0.9800 0.9800 2.5380 2.5380 2.9386 2.9386 7.3370 7.3370 7.5892 7.5892 8.1853 8.1853 9.1851 9.1851 9.5904 9.5904 10.3644 10.3644 10.7015 10.7015 11.0158 11.0158 11.4797 11.4797 11.9054 11.9054 12.1443 12.1443 12.3441 12.3441 12.9132 12.9132 13.2751 13.2751 14.8132 14.8132 15.7067 15.7067 16.5708 16.5708 16.9903 16.9903 17.6007 17.6007 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 0.1113-0.2434 ( 4690 PWs) bands (ev): -71.9494 -71.9494 -71.9494 -71.9494 -40.3748 -40.3748 -40.3748 -40.3748 -28.3160 -28.3160 -28.3155 -28.3155 -28.1574 -28.1574 -28.1568 -28.1568 0.3090 0.3090 0.3096 0.3096 2.6793 2.6793 2.6884 2.6884 7.3564 7.3564 7.3754 7.3754 8.9982 8.9982 9.0169 9.0169 9.7943 9.7943 9.9662 9.9662 10.8857 10.8857 11.0167 11.0167 11.7259 11.7259 11.8236 11.8236 12.1065 12.1065 12.1485 12.1485 12.9825 12.9825 13.1863 13.1863 15.4422 15.4422 15.4994 15.4994 16.4549 16.4549 16.5035 16.5035 18.0009 18.0011 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 0.2227-0.0000 ( 4695 PWs) bands (ev): -71.9495 -71.9495 -71.9495 -71.9495 -40.3750 -40.3750 -40.3746 -40.3746 -28.3162 -28.3162 -28.3153 -28.3153 -28.1581 -28.1581 -28.1561 -28.1561 0.0523 0.0523 0.8074 0.8074 2.4414 2.4414 2.6479 2.6479 7.0540 7.0540 7.1964 7.1964 9.0088 9.0088 9.4898 9.4898 9.8201 9.8201 10.0753 10.0753 10.7911 10.7911 10.9861 10.9861 11.4053 11.4053 11.8896 11.8896 12.2568 12.2568 12.4567 12.4567 12.8533 12.8533 12.9487 12.9487 15.5038 15.5038 16.3201 16.3201 16.7343 16.7343 17.0632 17.0632 17.3844 17.3844 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 0.2227 0.1217 ( 4700 PWs) bands (ev): -71.9495 -71.9495 -71.9495 -71.9495 -40.3749 -40.3749 -40.3747 -40.3747 -28.3161 -28.3161 -28.3155 -28.3155 -28.1578 -28.1578 -28.1564 -28.1564 0.2520 0.2520 0.9035 0.9035 2.0646 2.0646 2.4226 2.4226 7.2493 7.2493 7.4286 7.4286 8.9114 8.9114 9.6471 9.6471 9.9802 9.9802 10.1452 10.1452 10.5748 10.5748 11.0593 11.0593 11.5356 11.5356 11.8450 11.8450 12.1143 12.1143 12.4437 12.4437 12.9092 12.9092 13.0490 13.0490 15.3422 15.3422 16.2230 16.2230 16.3773 16.3773 16.8945 16.8945 17.2379 17.2379 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 0.2227-0.2434 ( 4706 PWs) bands (ev): -71.9495 -71.9495 -71.9495 -71.9495 -40.3748 -40.3748 -40.3748 -40.3748 -28.3159 -28.3159 -28.3157 -28.3157 -28.1573 -28.1573 -28.1570 -28.1570 0.7345 0.7345 0.7357 0.7357 1.9459 1.9459 1.9500 1.9500 7.4824 7.4824 7.4864 7.4864 9.3954 9.3954 9.4606 9.4606 9.9703 9.9703 10.1923 10.1923 10.7041 10.7041 10.8971 10.8971 11.4211 11.4211 11.4277 11.4277 12.5133 12.5133 12.5266 12.5266 13.1042 13.1042 13.1598 13.1598 15.4060 15.4060 15.4513 15.4513 16.3300 16.3300 16.3447 16.3447 17.3705 17.3714 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): -71.9467 -71.9467 -71.9466 -71.9466 -40.3852 -40.3852 -40.3844 -40.3844 -28.3577 -28.3577 -28.3561 -28.3561 -28.1662 -28.1662 -28.1611 -28.1611 0.0074 0.0074 1.7796 1.7796 3.2441 3.2441 3.5894 3.5894 7.6848 7.6848 8.0985 8.0985 8.5107 8.5107 9.0497 9.0497 9.1543 9.1543 9.5842 9.5842 10.0875 10.0875 10.4607 10.4607 11.0383 11.0383 11.6966 11.6966 12.0765 12.0765 12.2078 12.2078 12.5331 12.5331 12.6311 12.6311 14.0995 14.0995 14.3560 14.3560 16.5402 16.5402 16.6969 16.6969 17.0399 17.0399 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 ( 4675 PWs) bands (ev): -71.9467 -71.9467 -71.9466 -71.9466 -40.3851 -40.3851 -40.3845 -40.3845 -28.3575 -28.3575 -28.3563 -28.3563 -28.1655 -28.1655 -28.1618 -28.1618 0.2255 0.2255 1.4946 1.4946 3.2131 3.2131 3.5191 3.5191 7.5364 7.5364 8.5296 8.5296 8.6391 8.6391 8.9285 8.9285 9.2697 9.2697 9.3793 9.3793 9.7174 9.7174 10.5743 10.5743 11.3617 11.3617 11.6170 11.6170 11.8932 11.8932 12.2528 12.2528 12.6344 12.6344 13.2691 13.2691 14.1759 14.1759 14.4943 14.4943 16.5181 16.5181 16.6993 16.6993 16.9461 16.9461 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 = 0.2500-0.0000-0.2434 ( 4688 PWs) bands (ev): -71.9467 -71.9467 -71.9467 -71.9467 -40.3848 -40.3848 -40.3848 -40.3848 -28.3573 -28.3573 -28.3564 -28.3564 -28.1642 -28.1642 -28.1631 -28.1631 0.8123 0.8123 0.8132 0.8132 3.3325 3.3325 3.3578 3.3578 7.7013 7.7013 7.7215 7.7215 9.0888 9.0888 9.1534 9.1534 9.3072 9.3072 9.4991 9.4991 10.3167 10.3167 10.3674 10.3674 11.3028 11.3028 11.3902 11.3902 11.7774 11.7774 11.8061 11.8061 13.1699 13.1699 13.3085 13.3085 14.6414 14.6414 14.7519 14.7519 16.3289 16.3289 16.4053 16.4053 17.3686 17.3692 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 ( 4692 PWs) bands (ev): -71.9467 -71.9467 -71.9466 -71.9466 -40.3852 -40.3852 -40.3845 -40.3845 -28.3576 -28.3576 -28.3563 -28.3563 -28.1658 -28.1658 -28.1615 -28.1615 0.1717 0.1717 1.6675 1.6675 3.2061 3.2061 3.3842 3.3842 7.7787 7.7787 8.1312 8.1312 8.2556 8.2556 9.1676 9.1676 9.2602 9.2602 9.9517 9.9517 10.1276 10.1276 10.6092 10.6092 10.9471 10.9471 11.5716 11.5716 11.8480 11.8480 12.0779 12.0779 12.3226 12.3226 12.6969 12.6969 14.4256 14.4256 14.8945 14.8945 16.4297 16.4297 16.6848 16.6848 17.2058 17.2058 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 ( 4687 PWs) bands (ev): -71.9467 -71.9467 -71.9466 -71.9466 -40.3851 -40.3851 -40.3846 -40.3846 -28.3575 -28.3575 -28.3564 -28.3564 -28.1652 -28.1652 -28.1621 -28.1621 0.3832 0.3832 1.5073 1.5073 2.9853 2.9853 3.3483 3.3483 7.7288 7.7288 8.2355 8.2355 8.4321 8.4321 9.0466 9.0466 9.5160 9.5160 9.6592 9.6592 10.1167 10.1167 10.5608 10.5608 11.2056 11.2056 11.5164 11.5164 11.7482 11.7482 12.3443 12.3443 12.5260 12.5260 13.1238 13.1238 14.2470 14.2470 14.8456 14.8456 16.3094 16.3094 16.6075 16.6075 16.8382 16.8382 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 0.1113-0.2434 ( 4700 PWs) bands (ev): -71.9467 -71.9467 -71.9467 -71.9467 -40.3848 -40.3848 -40.3848 -40.3848 -28.3573 -28.3573 -28.3566 -28.3566 -28.1641 -28.1641 -28.1632 -28.1632 0.9397 0.9397 0.9401 0.9401 3.0709 3.0709 3.0899 3.0899 7.8416 7.8416 7.8585 7.8585 8.8344 8.8344 8.8388 8.8388 9.7155 9.7155 9.8215 9.8215 10.4024 10.4024 10.4035 10.4035 11.2338 11.2338 11.3397 11.3397 11.9913 11.9913 12.0328 12.0328 12.9570 12.9570 13.1082 13.1082 14.7002 14.7002 14.7097 14.7097 16.0629 16.0629 16.0780 16.0780 17.2289 17.2290 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 0.2227-0.0000 ( 4670 PWs) bands (ev): -71.9466 -71.9466 -71.9466 -71.9466 -40.3850 -40.3850 -40.3847 -40.3847 -28.3574 -28.3574 -28.3565 -28.3565 -28.1647 -28.1647 -28.1626 -28.1626 0.6280 0.6280 1.2315 1.2315 3.1071 3.1071 3.2178 3.2178 7.6689 7.6689 7.8198 7.8198 8.6651 8.6651 9.1097 9.1097 9.6815 9.6815 9.9715 9.9715 10.4030 10.4030 10.5502 10.5502 11.0424 11.0424 11.4531 11.4531 11.7370 11.7370 12.0468 12.0468 12.2475 12.2475 12.6812 12.6812 14.9353 14.9353 15.1155 15.1155 16.3214 16.3214 16.5090 16.5090 17.2420 17.2420 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 0.2227 0.1217 ( 4684 PWs) bands (ev): -71.9467 -71.9467 -71.9467 -71.9467 -40.3849 -40.3849 -40.3847 -40.3847 -28.3573 -28.3573 -28.3566 -28.3566 -28.1644 -28.1644 -28.1629 -28.1629 0.8124 0.8124 1.3174 1.3174 2.7657 2.7657 3.0064 3.0064 7.8420 7.8420 7.9768 7.9768 8.5559 8.5559 8.9021 8.9021 9.8444 9.8444 9.9766 9.9766 10.5152 10.5152 10.8073 10.8073 11.1315 11.1315 11.3502 11.3502 11.7997 11.7997 12.0664 12.0664 12.5791 12.5791 12.7898 12.7898 14.4941 14.4941 14.9982 14.9982 15.9624 15.9624 16.6571 16.6571 16.9154 16.9154 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 0.2227-0.2434 ( 4692 PWs) bands (ev): -71.9467 -71.9467 -71.9467 -71.9467 -40.3848 -40.3848 -40.3848 -40.3848 -28.3571 -28.3571 -28.3568 -28.3568 -28.1639 -28.1639 -28.1635 -28.1635 1.2205 1.2205 1.2210 1.2210 2.5977 2.5977 2.6048 2.6048 8.0431 8.0431 8.0488 8.0488 8.5942 8.5942 8.5959 8.5959 10.1890 10.1890 10.1953 10.1953 10.4154 10.4154 10.5165 10.5165 11.2873 11.2873 11.4391 11.4391 12.0843 12.0843 12.1063 12.1063 12.9154 12.9154 12.9785 12.9785 14.2851 14.2851 14.3320 14.3320 16.1486 16.1486 16.1877 16.1877 17.0868 17.0887 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 ( 4678 PWs) bands (ev): -71.9439 -71.9439 -71.9438 -71.9438 -40.3951 -40.3951 -40.3947 -40.3947 -28.4055 -28.4055 -28.4044 -28.4044 -28.1639 -28.1639 -28.1609 -28.1609 1.0626 1.0626 2.3416 2.3416 3.6540 3.6540 3.8261 3.8261 7.3644 7.3644 8.2026 8.2026 8.3793 8.3793 8.8142 8.8142 9.2069 9.2069 9.3415 9.3415 9.9065 9.9065 10.0928 10.0928 10.8955 10.8955 11.1356 11.1356 12.0810 12.0810 12.1467 12.1467 12.3261 12.3261 12.7942 12.7942 14.4330 14.4330 14.6090 14.6090 16.1493 16.1493 16.4372 16.4372 16.7232 16.7232 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): -71.9439 -71.9439 -71.9439 -71.9439 -40.3951 -40.3951 -40.3947 -40.3947 -28.4054 -28.4054 -28.4045 -28.4045 -28.1636 -28.1636 -28.1613 -28.1613 1.2640 1.2640 2.2448 2.2448 3.5091 3.5091 3.7400 3.7400 7.2147 7.2147 7.9359 7.9359 8.3027 8.3027 8.8077 8.8077 9.1713 9.1713 9.6514 9.6514 9.9087 9.9087 10.7622 10.7622 11.1052 11.1052 11.4877 11.4877 11.6641 11.6641 11.8967 11.8967 12.2464 12.2464 12.9281 12.9281 14.5285 14.5285 14.6829 14.6829 15.9646 15.9646 16.5553 16.5553 16.7878 16.7878 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 = 0.3750-0.0000-0.2434 ( 4702 PWs) bands (ev): -71.9439 -71.9439 -71.9439 -71.9439 -40.3949 -40.3949 -40.3949 -40.3949 -28.4054 -28.4054 -28.4045 -28.4045 -28.1631 -28.1631 -28.1618 -28.1618 1.7748 1.7748 1.7835 1.7835 3.5329 3.5329 3.5586 3.5586 7.3159 7.3159 7.3322 7.3322 8.3880 8.3880 8.4429 8.4429 9.8768 9.8768 9.9944 9.9944 10.4722 10.4722 10.5519 10.5519 10.9564 10.9564 11.1558 11.1558 11.6479 11.6479 11.8158 11.8158 12.7722 12.7722 12.8854 12.8854 14.8037 14.8037 14.8373 14.8373 15.5186 15.5186 15.5229 15.5229 17.4618 17.4636 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 ( 4686 PWs) bands (ev): -71.9439 -71.9439 -71.9439 -71.9439 -40.3951 -40.3951 -40.3947 -40.3947 -28.4054 -28.4054 -28.4045 -28.4045 -28.1637 -28.1637 -28.1611 -28.1611 1.1448 1.1448 2.1158 2.1158 3.7216 3.7216 4.0037 4.0037 7.5901 7.5901 8.1006 8.1006 8.1663 8.1663 8.7124 8.7124 9.0161 9.0161 9.7176 9.7176 9.9583 9.9583 10.2068 10.2068 10.5662 10.5662 11.2362 11.2362 11.6232 11.6232 11.9208 11.9208 12.2332 12.2332 12.7665 12.7665 14.7006 14.7006 14.9893 14.9893 16.4705 16.4705 16.6251 16.6251 16.7956 16.7956 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): -71.9439 -71.9439 -71.9439 -71.9439 -40.3950 -40.3950 -40.3948 -40.3948 -28.4054 -28.4054 -28.4046 -28.4046 -28.1634 -28.1634 -28.1615 -28.1615 1.3347 1.3347 2.0998 2.0998 3.5355 3.5355 3.8434 3.8434 7.3739 7.3739 7.9587 7.9587 8.2382 8.2382 8.6580 8.6580 9.0838 9.0838 9.5447 9.5447 10.2462 10.2462 10.5640 10.5640 10.7264 10.7264 11.4115 11.4115 11.8113 11.8113 11.9433 11.9433 12.2136 12.2136 12.9008 12.9008 14.5553 14.5553 14.9654 14.9654 15.8686 15.8686 16.3745 16.3745 16.9189 16.9189 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 0.1113-0.2434 ( 4692 PWs) bands (ev): -71.9439 -71.9439 -71.9439 -71.9439 -40.3949 -40.3949 -40.3949 -40.3949 -28.4053 -28.4053 -28.4046 -28.4046 -28.1629 -28.1629 -28.1619 -28.1619 1.7878 1.7878 1.7958 1.7958 3.5254 3.5254 3.5431 3.5431 7.4872 7.4872 7.5179 7.5179 8.2650 8.2650 8.3061 8.3061 9.6624 9.6624 9.7115 9.7115 10.3064 10.3064 10.4316 10.4316 11.3349 11.3349 11.3678 11.3678 11.6723 11.6723 11.7847 11.7847 12.8076 12.8076 12.9118 12.9118 14.6349 14.6349 14.7195 14.7195 15.7537 15.7537 15.8873 15.8873 17.3328 17.3338 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 0.2227-0.0000 ( 4693 PWs) bands (ev): -71.9439 -71.9439 -71.9439 -71.9439 -40.3950 -40.3950 -40.3948 -40.3948 -28.4053 -28.4053 -28.4047 -28.4047 -28.1633 -28.1633 -28.1616 -28.1616 1.3748 1.3748 1.7186 1.7186 3.8999 3.8999 4.1264 4.1264 7.9780 7.9780 8.1352 8.1352 8.2345 8.2345 8.7667 8.7667 8.8128 8.8128 9.2385 9.2385 9.5590 9.5590 9.7624 9.7624 11.0319 11.0319 11.3141 11.3141 11.5520 11.5520 11.7555 11.7555 12.2631 12.2631 12.5542 12.5542 14.9430 14.9430 15.1381 15.1381 16.4667 16.4667 16.8411 16.8411 17.0115 17.0115 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 0.2227 0.1217 ( 4694 PWs) bands (ev): -71.9439 -71.9439 -71.9439 -71.9439 -40.3950 -40.3950 -40.3948 -40.3948 -28.4053 -28.4053 -28.4047 -28.4047 -28.1631 -28.1631 -28.1618 -28.1618 1.5283 1.5283 1.8059 1.8059 3.6824 3.6824 3.8750 3.8750 7.7419 7.7419 7.8685 7.8685 8.2108 8.2108 8.5868 8.5868 8.9947 8.9947 9.3227 9.3227 10.1264 10.1264 10.3314 10.3314 10.8070 10.8070 11.0735 11.0735 11.7310 11.7310 11.9823 11.9823 12.5114 12.5114 12.8144 12.8144 14.7400 14.7400 14.9491 14.9491 16.2664 16.2664 16.6603 16.6603 16.8951 16.8951 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 0.2227-0.2434 ( 4686 PWs) bands (ev): -71.9439 -71.9439 -71.9439 -71.9439 -40.3949 -40.3949 -40.3949 -40.3949 -28.4051 -28.4051 -28.4048 -28.4048 -28.1627 -28.1627 -28.1623 -28.1623 1.8082 1.8082 1.8119 1.8119 3.5239 3.5239 3.5288 3.5288 7.6906 7.6906 7.7130 7.7130 8.1744 8.1744 8.1829 8.1829 9.5838 9.5838 9.5996 9.5996 10.0017 10.0017 10.0314 10.0314 11.4782 11.4782 11.4939 11.4939 11.7949 11.7949 11.8511 11.8511 12.8739 12.8739 12.9224 12.9224 14.4721 14.4721 14.5220 14.5220 16.2105 16.2105 16.2788 16.2788 17.4795 17.4797 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): -71.9427 -71.9427 -71.9427 -71.9427 -40.3991 -40.3991 -40.3991 -40.3991 -28.4258 -28.4258 -28.4258 -28.4258 -28.1606 -28.1606 -28.1606 -28.1606 2.1139 2.1139 2.1139 2.1139 3.8825 3.8825 3.8825 3.8825 7.1482 7.1482 7.1482 7.1482 8.5294 8.5294 8.5294 8.5294 9.7038 9.7038 9.7038 9.7038 10.3006 10.3006 10.3006 10.3006 10.3814 10.3814 10.3814 10.3814 12.1046 12.1046 12.1046 12.1046 12.7018 12.7018 12.7018 12.7018 14.9432 14.9432 14.9432 14.9432 16.1748 16.1748 16.1748 16.1748 17.1975 17.1975 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): -71.9427 -71.9427 -71.9427 -71.9427 -40.3991 -40.3991 -40.3991 -40.3991 -28.4262 -28.4262 -28.4256 -28.4256 -28.1611 -28.1611 -28.1602 -28.1602 2.2470 2.2470 2.2635 2.2635 3.7084 3.7084 3.7174 3.7174 6.8076 6.8076 6.8427 6.8427 8.6277 8.6277 8.6280 8.6280 9.6731 9.6731 9.7409 9.7409 10.2740 10.2740 10.3135 10.3135 11.2327 11.2327 11.3527 11.3527 11.7330 11.7330 11.8536 11.8536 12.3523 12.3523 12.4429 12.4429 15.0208 15.0208 15.0499 15.0499 15.7625 15.7625 15.9366 15.9366 17.1740 17.1740 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 0.0000-0.2434 ( 4712 PWs) bands (ev): -71.9427 -71.9427 -71.9427 -71.9427 -40.3991 -40.3991 -40.3991 -40.3991 -28.4263 -28.4263 -28.4255 -28.4255 -28.1613 -28.1613 -28.1600 -28.1600 2.4296 2.4296 2.4593 2.4593 3.4892 3.4892 3.4925 3.4925 6.5735 6.5735 6.6104 6.6104 8.5184 8.5184 8.5630 8.5630 10.1667 10.1667 10.3347 10.3347 10.6341 10.6341 10.7591 10.7591 10.7636 10.7636 10.7762 10.7762 11.5902 11.5902 11.6008 11.6008 12.8027 12.8027 12.9058 12.9058 14.8582 14.8582 15.0223 15.0223 15.3207 15.3207 15.4393 15.4393 17.2533 17.2533 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): -71.9427 -71.9427 -71.9427 -71.9427 -40.3991 -40.3991 -40.3991 -40.3991 -28.4260 -28.4260 -28.4258 -28.4258 -28.1611 -28.1611 -28.1602 -28.1602 2.0021 2.0021 2.0063 2.0063 4.0763 4.0763 4.1662 4.1662 7.3762 7.3762 7.3863 7.3863 8.3162 8.3162 8.3754 8.3754 9.2687 9.2687 9.3227 9.3227 9.7823 9.7823 9.8277 9.8277 11.1678 11.1678 11.3364 11.3364 11.5478 11.5478 11.5983 11.5983 12.6334 12.6334 12.6605 12.6605 15.1101 15.1101 15.2814 15.2814 16.3027 16.3027 16.4887 16.4887 16.8849 16.8849 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 ( 4688 PWs) bands (ev): -71.9427 -71.9427 -71.9427 -71.9427 -40.3991 -40.3991 -40.3990 -40.3990 -28.4261 -28.4261 -28.4256 -28.4256 -28.1611 -28.1611 -28.1602 -28.1602 2.0998 2.0998 2.1625 2.1625 3.8499 3.8499 4.0568 4.0568 6.8973 6.8973 7.0857 7.0857 8.5783 8.5783 8.6790 8.6790 8.7814 8.7814 9.3027 9.3027 10.3692 10.3692 10.6828 10.6828 10.8060 10.8060 11.3901 11.3901 11.5784 11.5784 11.8580 11.8580 12.4631 12.4631 12.7546 12.7546 14.9469 14.9469 15.2749 15.2749 15.8139 15.8139 16.4563 16.4563 16.7887 16.7887 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 0.1113-0.2434 ( 4680 PWs) bands (ev): -71.9427 -71.9427 -71.9427 -71.9427 -40.3991 -40.3991 -40.3991 -40.3991 -28.4262 -28.4262 -28.4255 -28.4255 -28.1611 -28.1611 -28.1601 -28.1601 2.2755 2.2755 2.2972 2.2972 3.7444 3.7444 3.7485 3.7485 6.7332 6.7332 6.7883 6.7883 8.3865 8.3865 8.4334 8.4334 9.5316 9.5316 9.5993 9.5993 10.2897 10.2897 10.3010 10.3010 11.5067 11.5067 11.5128 11.5128 11.8272 11.8272 11.8416 11.8416 12.5619 12.5619 12.6221 12.6221 14.9615 14.9615 15.1531 15.1531 15.7943 15.7943 15.9486 15.9486 17.0019 17.0019 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 0.2227 0.0000 ( 4688 PWs) bands (ev): -71.9427 -71.9427 -71.9427 -71.9427 -40.3992 -40.3992 -40.3990 -40.3990 -28.4261 -28.4261 -28.4257 -28.4257 -28.1614 -28.1614 -28.1600 -28.1600 1.8585 1.8585 1.8592 1.8592 4.4481 4.4481 4.6077 4.6077 7.5786 7.5786 7.6352 7.6352 8.2035 8.2035 8.2731 8.2731 8.8370 8.8370 8.9233 8.9233 9.4547 9.4547 9.5315 9.5315 10.9025 10.9025 11.2874 11.2874 11.4530 11.4530 11.7279 11.7279 12.3965 12.3965 12.5701 12.5701 15.4461 15.4461 15.4964 15.4964 16.7978 16.7978 16.8269 16.8269 16.9513 16.9513 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 0.2227 0.1217 ( 4704 PWs) bands (ev): -71.9427 -71.9427 -71.9427 -71.9427 -40.3991 -40.3991 -40.3991 -40.3991 -28.4261 -28.4261 -28.4257 -28.4257 -28.1612 -28.1612 -28.1602 -28.1602 1.9575 1.9575 1.9856 1.9856 4.2511 4.2511 4.4199 4.4199 7.3193 7.3193 7.4080 7.4080 7.7261 7.7261 8.2147 8.2147 8.9162 8.9162 9.1909 9.1909 10.0704 10.0704 10.3199 10.3199 10.5657 10.5657 10.9551 10.9551 11.7690 11.7690 11.8808 11.8808 12.6687 12.6687 12.9512 12.9512 15.2166 15.2166 15.4030 15.4030 16.4619 16.4619 16.6703 16.6703 16.7861 16.7861 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 0.2227-0.2434 ( 4684 PWs) bands (ev): -71.9427 -71.9427 -71.9427 -71.9427 -40.3991 -40.3991 -40.3991 -40.3991 -28.4260 -28.4260 -28.4258 -28.4258 -28.1609 -28.1609 -28.1605 -28.1605 2.1004 2.1004 2.1080 2.1080 4.1136 4.1136 4.1178 4.1178 7.1244 7.1244 7.2046 7.2046 7.7806 7.7806 7.8487 7.8487 9.3723 9.3723 9.4300 9.4300 9.9153 9.9153 9.9541 9.9541 11.3948 11.3948 11.4421 11.4421 11.8756 11.8756 11.9014 11.9014 12.9640 12.9640 12.9659 12.9659 15.0273 15.0273 15.1161 15.1161 16.3897 16.3897 16.4431 16.4431 17.0332 17.0332 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 13.7974 ev ! total energy = -481.55128598 Ry Harris-Foulkes estimate = -481.55128598 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -153.69246112 Ry hartree contribution = 100.76342368 Ry xc contribution = -122.86983491 Ry ewald contribution = -305.75241363 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file As2Os.save init_run : 1.68s CPU 1.78s WALL ( 1 calls) electrons : 46.30s CPU 47.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.58s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.76s CPU 40.53s WALL ( 9 calls) sum_band : 6.19s CPU 6.27s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.02s WALL ( 9 calls) newd : 0.34s CPU 0.35s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.09s WALL ( 855 calls) cegterg : 38.36s CPU 38.87s WALL ( 405 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.01s WALL ( 405 calls) addusdens : 0.19s CPU 0.20s WALL ( 9 calls) Called by *egterg: h_psi : 25.12s CPU 25.61s WALL ( 1473 calls) s_psi : 1.26s CPU 1.28s WALL ( 1473 calls) g_psi : 0.07s CPU 0.06s WALL ( 1023 calls) cdiaghg : 9.26s CPU 9.08s WALL ( 1383 calls) cegterg:over : 1.39s CPU 1.40s WALL ( 1023 calls) cegterg:upda : 1.04s CPU 1.10s WALL ( 1023 calls) cegterg:last : 0.34s CPU 0.43s WALL ( 405 calls) cdiaghg:chol : 0.49s CPU 0.54s WALL ( 1383 calls) cdiaghg:inve : 0.33s CPU 0.33s WALL ( 1383 calls) cdiaghg:para : 0.52s CPU 0.55s WALL ( 2766 calls) Called by h_psi: h_psi:vloc : 21.58s CPU 22.26s WALL ( 1473 calls) h_psi:vnl : 3.44s CPU 3.24s WALL ( 1473 calls) add_vuspsi : 1.60s CPU 1.52s WALL ( 1473 calls) General routines calbec : 2.37s CPU 2.24s WALL ( 1878 calls) fft : 0.04s CPU 0.05s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 24.58s CPU 25.24s WALL ( 314104 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 9.57s CPU 9.97s WALL ( 314449 calls) PWSCF : 51.80s CPU 54.36s WALL This run was terminated on: 20:30:14 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=