Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:52 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 38 38 11 1522 1522 234 Max 39 39 12 1527 1527 239 Sum 1389 1389 401 54907 54907 8519 bravais-lattice index = 14 lattice parameter (alat) = 5.5955 a.u. unit-cell volume = 389.0256 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 5.595479 celldm(2)= 1.348193 celldm(3)= 1.647079 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 1.348193 0.000000 ) a(3) = ( 0.000000 0.000000 1.647079 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.741733 -0.000000 ) b(3) = ( 0.000000 0.000000 0.607136 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 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 ) ( 0.6740966 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8235393 ) 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 ) ( 0.6740966 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8235393 ) 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 ) ( 0.6740966 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8235393 ) 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 ) ( 0.6740966 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8235393 ) 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= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.1214271), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2428542), wk = 0.0083333 k( 4) = ( 0.0000000 0.1236222 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1236222 0.1214271), wk = 0.0166667 k( 6) = ( 0.0000000 0.1236222 0.2428542), wk = 0.0166667 k( 7) = ( 0.0000000 0.2472445 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2472445 0.1214271), wk = 0.0166667 k( 9) = ( 0.0000000 0.2472445 0.2428542), wk = 0.0166667 k( 10) = ( 0.0000000 -0.3708667 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.3708667 0.1214271), wk = 0.0083333 k( 12) = ( 0.0000000 -0.3708667 0.2428542), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1214271), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2428542), wk = 0.0166667 k( 16) = ( 0.1250000 0.1236222 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1236222 0.1214271), wk = 0.0333333 k( 18) = ( 0.1250000 0.1236222 0.2428542), wk = 0.0333333 k( 19) = ( 0.1250000 0.2472445 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2472445 0.1214271), wk = 0.0333333 k( 21) = ( 0.1250000 0.2472445 0.2428542), wk = 0.0333333 k( 22) = ( 0.1250000 -0.3708667 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.3708667 0.1214271), wk = 0.0166667 k( 24) = ( 0.1250000 -0.3708667 0.2428542), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1214271), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2428542), wk = 0.0166667 k( 28) = ( 0.2500000 0.1236222 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1236222 0.1214271), wk = 0.0333333 k( 30) = ( 0.2500000 0.1236222 0.2428542), wk = 0.0333333 k( 31) = ( 0.2500000 0.2472445 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2472445 0.1214271), wk = 0.0333333 k( 33) = ( 0.2500000 0.2472445 0.2428542), wk = 0.0333333 k( 34) = ( 0.2500000 -0.3708667 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.3708667 0.1214271), wk = 0.0166667 k( 36) = ( 0.2500000 -0.3708667 0.2428542), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1214271), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2428542), wk = 0.0166667 k( 40) = ( 0.3750000 0.1236222 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1236222 0.1214271), wk = 0.0333333 k( 42) = ( 0.3750000 0.1236222 0.2428542), wk = 0.0333333 k( 43) = ( 0.3750000 0.2472445 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2472445 0.1214271), wk = 0.0333333 k( 45) = ( 0.3750000 0.2472445 0.2428542), wk = 0.0333333 k( 46) = ( 0.3750000 -0.3708667 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.3708667 0.1214271), wk = 0.0166667 k( 48) = ( 0.3750000 -0.3708667 0.2428542), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1214271), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2428542), wk = 0.0083333 k( 52) = ( -0.5000000 0.1236222 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1236222 0.1214271), wk = 0.0166667 k( 54) = ( -0.5000000 0.1236222 0.2428542), wk = 0.0166667 k( 55) = ( -0.5000000 0.2472445 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2472445 0.1214271), wk = 0.0166667 k( 57) = ( -0.5000000 0.2472445 0.2428542), wk = 0.0166667 k( 58) = ( -0.5000000 -0.3708667 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.3708667 0.1214271), wk = 0.0083333 k( 60) = ( -0.5000000 -0.3708667 0.2428542), wk = 0.0083333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0166667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0083333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0083333 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0166667 k( 15) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0166667 k( 16) = ( 0.1250000 0.1666667 0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1666667 0.2000000), wk = 0.0333333 k( 18) = ( 0.1250000 0.1666667 0.4000000), wk = 0.0333333 k( 19) = ( 0.1250000 0.3333333 0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.3333333 0.2000000), wk = 0.0333333 k( 21) = ( 0.1250000 0.3333333 0.4000000), wk = 0.0333333 k( 22) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0166667 k( 24) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0166667 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0166667 k( 27) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0166667 k( 28) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1666667 0.2000000), wk = 0.0333333 k( 30) = ( 0.2500000 0.1666667 0.4000000), wk = 0.0333333 k( 31) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.3333333 0.2000000), wk = 0.0333333 k( 33) = ( 0.2500000 0.3333333 0.4000000), wk = 0.0333333 k( 34) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0166667 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0166667 k( 37) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0166667 k( 39) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0166667 k( 40) = ( 0.3750000 0.1666667 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1666667 0.2000000), wk = 0.0333333 k( 42) = ( 0.3750000 0.1666667 0.4000000), wk = 0.0333333 k( 43) = ( 0.3750000 0.3333333 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.3333333 0.2000000), wk = 0.0333333 k( 45) = ( 0.3750000 0.3333333 0.4000000), wk = 0.0333333 k( 46) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0166667 k( 48) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0083333 k( 52) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0166667 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0166667 k( 55) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0166667 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0166667 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0083333 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0083333 Dense grid: 54907 G-vectors FFT dimensions: ( 40, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 398, 38) NL pseudopotentials 0.26 Mb ( 199, 84) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1524) G-vector shells 0.01 Mb ( 781) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 398, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 84, 2, 38) Arrays for rho mixing 0.49 Mb ( 4000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 29.99078, renormalised to 30.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 23.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.83E-04, avg # of iterations = 3.1 total cpu time spent up to now is 11.5 secs total energy = -159.11566529 Ry Harris-Foulkes estimate = -159.24076052 Ry estimated scf accuracy < 0.24036781 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-04, avg # of iterations = 3.4 total cpu time spent up to now is 16.7 secs total energy = -159.16114209 Ry Harris-Foulkes estimate = -159.17066438 Ry estimated scf accuracy < 0.01881499 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-05, avg # of iterations = 4.1 total cpu time spent up to now is 23.0 secs total energy = -159.17202777 Ry Harris-Foulkes estimate = -159.17225005 Ry estimated scf accuracy < 0.00128513 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 3.5 total cpu time spent up to now is 28.3 secs total energy = -159.17245876 Ry Harris-Foulkes estimate = -159.17243308 Ry estimated scf accuracy < 0.00009827 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-07, avg # of iterations = 3.4 total cpu time spent up to now is 33.2 secs total energy = -159.17248216 Ry Harris-Foulkes estimate = -159.17248347 Ry estimated scf accuracy < 0.00000706 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.5 total cpu time spent up to now is 38.7 secs total energy = -159.17248586 Ry Harris-Foulkes estimate = -159.17248613 Ry estimated scf accuracy < 0.00000138 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 3.6 total cpu time spent up to now is 44.1 secs total energy = -159.17248623 Ry Harris-Foulkes estimate = -159.17248629 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 3.9 total cpu time spent up to now is 49.6 secs total energy = -159.17248629 Ry Harris-Foulkes estimate = -159.17248630 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-11, avg # of iterations = 3.5 total cpu time spent up to now is 55.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -40.5592 -40.5592 -40.5503 -40.5503 -20.1388 -20.1388 -19.7751 -19.7751 -11.1898 -11.1898 -11.0573 -11.0573 -3.7806 -3.7806 -3.1130 -3.1130 -2.5062 -2.5062 -1.6010 -1.6010 -1.5298 -1.5298 -0.8739 -0.8739 1.8704 1.8704 3.4514 3.4514 3.6180 3.6180 3.6826 3.6826 9.7025 9.7025 10.0127 10.0127 11.0138 11.0138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1214 ( 6844 PWs) bands (ev): -40.5584 -40.5584 -40.5511 -40.5511 -20.1080 -20.1080 -19.8142 -19.8142 -11.1604 -11.1604 -11.0548 -11.0548 -3.8341 -3.8341 -3.4479 -3.4479 -2.1005 -2.1005 -1.5194 -1.5194 -1.4710 -1.4710 -0.9412 -0.9412 1.9619 1.9619 3.2255 3.2255 3.6266 3.6266 3.6788 3.6788 9.4880 9.4880 9.5269 9.5269 11.7109 11.7109 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 0.9905 0.9905 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 0.2429 ( 6838 PWs) bands (ev): -40.5561 -40.5561 -40.5533 -40.5533 -20.0238 -20.0238 -19.9118 -19.9118 -11.1013 -11.1013 -11.0620 -11.0620 -3.8880 -3.8880 -3.7793 -3.7793 -1.6250 -1.6250 -1.4398 -1.4398 -1.3143 -1.3143 -1.1122 -1.1122 2.2472 2.2472 2.7206 2.7206 3.6471 3.6471 3.6669 3.6669 9.1081 9.1081 9.1424 9.1424 12.7550 12.7550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1236-0.0000 ( 6833 PWs) bands (ev): -40.5585 -40.5585 -40.5508 -40.5508 -20.1108 -20.1108 -19.7951 -19.7951 -11.2065 -11.2065 -11.1008 -11.1008 -3.8819 -3.8819 -3.1411 -3.1411 -2.2715 -2.2715 -1.7071 -1.7071 -1.4701 -1.4701 -0.8963 -0.8963 2.1281 2.1281 3.4693 3.4693 3.5865 3.5865 3.6325 3.6325 9.1870 9.1870 9.8361 9.8361 11.7086 11.7086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1236 0.1214 ( 6844 PWs) bands (ev): -40.5577 -40.5577 -40.5515 -40.5515 -20.0841 -20.0841 -19.8289 -19.8289 -11.1866 -11.1866 -11.0993 -11.0993 -3.9026 -3.9026 -3.2947 -3.2947 -2.1177 -2.1177 -1.5976 -1.5976 -1.4174 -1.4174 -0.9534 -0.9534 2.1845 2.1845 3.2633 3.2633 3.5879 3.5879 3.6288 3.6288 9.0071 9.0071 9.8618 9.8618 11.8119 11.8119 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 0.8666 0.8666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1236 0.2429 ( 6836 PWs) bands (ev): -40.5557 -40.5557 -40.5534 -40.5534 -20.0108 -20.0108 -19.9135 -19.9135 -11.1430 -11.1430 -11.1084 -11.1084 -3.8425 -3.8425 -3.6096 -3.6096 -1.7677 -1.7677 -1.5443 -1.5443 -1.2777 -1.2777 -1.1004 -1.1004 2.3966 2.3966 2.8058 2.8058 3.5983 3.5983 3.6158 3.6158 9.0240 9.0240 9.4333 9.4333 12.4986 12.4986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2472-0.0000 ( 6864 PWs) bands (ev): -40.5566 -40.5566 -40.5521 -40.5521 -20.0365 -20.0365 -19.8534 -19.8534 -11.2386 -11.2386 -11.1877 -11.1877 -3.9190 -3.9190 -3.3600 -3.3600 -1.9109 -1.9109 -1.7723 -1.7723 -1.3139 -1.3139 -0.9761 -0.9761 2.6823 2.6823 3.4404 3.4404 3.5206 3.5206 3.5355 3.5355 8.7138 8.7138 9.3198 9.3198 12.6799 12.6799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2472 0.1214 ( 6860 PWs) bands (ev): -40.5561 -40.5561 -40.5525 -40.5525 -20.0212 -20.0212 -19.8731 -19.8731 -11.2361 -11.2361 -11.1894 -11.1894 -3.8502 -3.8502 -3.2694 -3.2694 -2.1068 -2.1068 -1.6884 -1.6884 -1.2797 -1.2797 -1.0059 -1.0059 2.6728 2.6728 3.2912 3.2912 3.5087 3.5087 3.5300 3.5300 8.7945 8.7945 9.6148 9.6148 12.0899 12.0899 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 0.4545 0.4545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2472 0.2429 ( 6844 PWs) bands (ev): -40.5550 -40.5550 -40.5536 -40.5536 -19.9790 -19.9790 -19.9225 -19.9225 -11.2226 -11.2226 -11.2019 -11.2019 -3.6159 -3.6159 -3.3168 -3.3168 -2.0918 -2.0918 -1.8159 -1.8159 -1.1917 -1.1917 -1.0868 -1.0868 2.7362 2.7362 2.9756 2.9756 3.5005 3.5005 3.5123 3.5123 9.2090 9.2090 9.7366 9.7366 11.8290 11.8290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3709 0.0000 ( 6852 PWs) bands (ev): -40.5542 -40.5542 -40.5542 -40.5542 -19.9410 -19.9410 -19.9410 -19.9410 -11.2426 -11.2426 -11.2426 -11.2426 -3.7108 -3.7108 -3.7108 -3.7108 -1.7532 -1.7532 -1.7532 -1.7532 -1.1257 -1.1257 -1.1257 -1.1257 3.1899 3.1899 3.1899 3.1899 3.4865 3.4865 3.4865 3.4865 8.7950 8.7950 8.7950 8.7950 13.1994 13.1994 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 0.9993 0.9993 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3709 0.1214 ( 6846 PWs) bands (ev): -40.5542 -40.5542 -40.5542 -40.5542 -19.9425 -19.9425 -19.9425 -19.9425 -11.2472 -11.2472 -11.2472 -11.2472 -3.5794 -3.5794 -3.5794 -3.5794 -1.8759 -1.8759 -1.8759 -1.8759 -1.1211 -1.1211 -1.1211 -1.1211 3.1127 3.1127 3.1127 3.1127 3.4747 3.4747 3.4747 3.4747 9.0564 9.0564 9.0564 9.0564 12.6328 12.6328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3709 0.2429 ( 6858 PWs) bands (ev): -40.5541 -40.5541 -40.5541 -40.5541 -19.9451 -19.9451 -19.9451 -19.9451 -11.2547 -11.2547 -11.2547 -11.2547 -3.3096 -3.3096 -3.3096 -3.3096 -2.1324 -2.1324 -2.1324 -2.1324 -1.1137 -1.1137 -1.1137 -1.1137 2.9938 2.9938 2.9938 2.9938 3.4556 3.4556 3.4556 3.4556 9.6056 9.6056 9.6056 9.6056 11.7746 11.7746 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 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 ( 6860 PWs) bands (ev): -40.5573 -40.5573 -40.5491 -40.5491 -20.1006 -20.1006 -19.7624 -19.7624 -11.1430 -11.1430 -11.0193 -11.0193 -3.7881 -3.7881 -3.1335 -3.1335 -2.4384 -2.4384 -1.7487 -1.7487 -1.5987 -1.5987 -1.0978 -1.0978 1.9257 1.9257 3.3866 3.3866 3.4105 3.4105 3.4561 3.4561 9.7231 9.7231 10.0018 10.0018 11.2914 11.2914 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 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1214 ( 6861 PWs) bands (ev): -40.5565 -40.5565 -40.5498 -40.5498 -20.0720 -20.0720 -19.7987 -19.7987 -11.1159 -11.1159 -11.0173 -11.0173 -3.8254 -3.8254 -3.4112 -3.4112 -2.1479 -2.1479 -1.6395 -1.6395 -1.5389 -1.5389 -1.1575 -1.1575 2.0074 2.0074 3.1692 3.1692 3.4189 3.4189 3.4480 3.4480 9.5611 9.5611 9.6461 9.6461 11.8639 11.8639 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 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2429 ( 6847 PWs) bands (ev): -40.5544 -40.5544 -40.5518 -40.5518 -19.9936 -19.9936 -19.8895 -19.8895 -11.0613 -11.0613 -11.0245 -11.0245 -3.8496 -3.8496 -3.7248 -3.7248 -1.8032 -1.8032 -1.5646 -1.5646 -1.3888 -1.3888 -1.2435 -1.2435 2.2675 2.2675 2.7043 2.7043 3.4176 3.4176 3.4300 3.4300 9.2940 9.2940 9.3021 9.3021 12.8479 12.8479 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1236-0.0000 ( 6860 PWs) bands (ev): -40.5566 -40.5566 -40.5495 -40.5495 -20.0734 -20.0734 -19.7797 -19.7797 -11.1644 -11.1644 -11.0667 -11.0667 -3.8650 -3.8650 -3.1280 -3.1280 -2.2331 -2.2331 -1.8329 -1.8329 -1.5926 -1.5926 -1.1274 -1.1274 2.1794 2.1794 3.3252 3.3252 3.3731 3.3731 3.5149 3.5149 9.2781 9.2781 9.8722 9.8722 11.9404 11.9404 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 0.0640 0.0640 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1236 0.1214 ( 6858 PWs) bands (ev): -40.5559 -40.5559 -40.5501 -40.5501 -20.0485 -20.0485 -19.8112 -19.8112 -11.1455 -11.1455 -11.0652 -11.0652 -3.8714 -3.8714 -3.2791 -3.2791 -2.1037 -2.1037 -1.7473 -1.7473 -1.5215 -1.5215 -1.1796 -1.1796 2.2311 2.2311 3.1877 3.1877 3.3781 3.3781 3.4500 3.4500 9.1626 9.1626 9.8699 9.8699 12.0625 12.0625 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 0.9994 0.9994 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1236 0.2429 ( 6867 PWs) bands (ev): -40.5541 -40.5541 -40.5519 -40.5519 -19.9804 -19.9804 -19.8900 -19.8900 -11.1047 -11.1047 -11.0733 -11.0733 -3.8003 -3.8003 -3.5771 -3.5771 -1.8252 -1.8252 -1.6422 -1.6422 -1.4407 -1.4407 -1.2896 -1.2896 2.4247 2.4247 2.7948 2.7948 3.3850 3.3850 3.4056 3.4056 9.1983 9.1983 9.5369 9.5369 12.6842 12.6842 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 0.0008 0.0008 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2472-0.0000 ( 6862 PWs) bands (ev): -40.5548 -40.5548 -40.5507 -40.5507 -20.0018 -20.0018 -19.8314 -19.8314 -11.2064 -11.2064 -11.1604 -11.1604 -3.8711 -3.8711 -3.2979 -3.2979 -1.9114 -1.9114 -1.8711 -1.8711 -1.5128 -1.5128 -1.2297 -1.2297 2.7240 2.7240 3.2382 3.2382 3.3146 3.3146 3.5296 3.5296 8.8570 8.8570 9.4514 9.4514 12.9275 12.9275 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 0.9762 0.9762 0.1301 0.1301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2472 0.1214 ( 6865 PWs) bands (ev): -40.5544 -40.5544 -40.5511 -40.5511 -19.9877 -19.9877 -19.8499 -19.8499 -11.2026 -11.2026 -11.1612 -11.1612 -3.8031 -3.8031 -3.2368 -3.2368 -2.1070 -2.1070 -1.7499 -1.7499 -1.5067 -1.5067 -1.2471 -1.2471 2.7169 2.7169 3.1865 3.1865 3.3157 3.3157 3.4409 3.4409 8.9516 8.9516 9.6517 9.6517 12.4305 12.4305 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 0.9995 0.9995 0.1213 0.1213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2472 0.2429 ( 6853 PWs) bands (ev): -40.5533 -40.5533 -40.5521 -40.5521 -19.9487 -19.9487 -19.8961 -19.8961 -11.1885 -11.1885 -11.1705 -11.1705 -3.5851 -3.5851 -3.3087 -3.3087 -2.0832 -2.0832 -1.8428 -1.8428 -1.4406 -1.4406 -1.3218 -1.3218 2.7761 2.7761 2.9796 2.9796 3.3235 3.3235 3.3495 3.3495 9.3123 9.3123 9.7255 9.7255 12.1918 12.1918 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 0.0719 0.0719 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3709 0.0000 ( 6850 PWs) bands (ev): -40.5526 -40.5526 -40.5526 -40.5526 -19.9116 -19.9116 -19.9116 -19.9116 -11.2169 -11.2169 -11.2169 -11.2169 -3.6453 -3.6453 -3.6439 -3.6439 -1.7891 -1.7891 -1.7861 -1.7861 -1.3908 -1.3908 -1.3855 -1.3855 3.1299 3.1299 3.1491 3.1491 3.3562 3.3562 3.3761 3.3761 8.9611 8.9611 8.9644 8.9644 13.4784 13.4806 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 0.0070 0.0070 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3709 0.1214 ( 6860 PWs) bands (ev): -40.5526 -40.5526 -40.5526 -40.5526 -19.9133 -19.9133 -19.9133 -19.9133 -11.2196 -11.2196 -11.2196 -11.2196 -3.5297 -3.5297 -3.5285 -3.5285 -1.9068 -1.9068 -1.9052 -1.9052 -1.3771 -1.3771 -1.3734 -1.3734 3.0912 3.0912 3.1060 3.1060 3.3309 3.3309 3.3463 3.3463 9.1715 9.1715 9.1745 9.1745 12.9260 12.9281 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 0.0430 0.0430 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3709 0.2429 ( 6866 PWs) bands (ev): -40.5526 -40.5526 -40.5526 -40.5526 -19.9160 -19.9160 -19.9160 -19.9160 -11.2240 -11.2240 -11.2240 -11.2240 -3.2971 -3.2971 -3.2965 -3.2965 -2.1370 -2.1370 -2.1367 -2.1367 -1.3614 -1.3614 -1.3602 -1.3602 3.0244 3.0244 3.0294 3.0294 3.2996 3.2996 3.3049 3.3049 9.5949 9.5949 9.5964 9.5964 12.1460 12.1471 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 0.3100 0.3100 0.2341 0.2341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 6866 PWs) bands (ev): -40.5524 -40.5524 -40.5461 -40.5461 -20.0006 -20.0006 -19.7378 -19.7378 -11.0247 -11.0247 -10.9276 -10.9276 -3.8120 -3.8120 -3.2462 -3.2462 -2.2599 -2.2599 -2.1665 -2.1665 -1.6164 -1.6164 -1.5905 -1.5905 2.0873 2.0873 2.9185 2.9185 2.9420 2.9420 3.2251 3.2251 9.7580 9.7580 9.9600 9.9600 11.9259 11.9259 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1214 ( 6865 PWs) bands (ev): -40.5518 -40.5518 -40.5467 -40.5467 -19.9785 -19.9785 -19.7661 -19.7661 -11.0040 -11.0040 -10.9264 -10.9264 -3.8071 -3.8071 -3.3498 -3.3498 -2.4492 -2.4492 -1.7859 -1.7859 -1.7724 -1.7724 -1.4530 -1.4530 2.1337 2.1337 2.8431 2.8431 2.9327 2.9327 3.1168 3.1168 9.7091 9.7091 9.8552 9.8552 12.2339 12.2339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2429 ( 6881 PWs) bands (ev): -40.5502 -40.5502 -40.5482 -40.5482 -19.9178 -19.9178 -19.8369 -19.8369 -10.9619 -10.9619 -10.9328 -10.9328 -3.7493 -3.7493 -3.5811 -3.5811 -2.3392 -2.3392 -2.0613 -2.0613 -1.4241 -1.4241 -1.3344 -1.3344 2.3021 2.3021 2.5943 2.5943 2.9188 2.9188 2.9643 2.9643 9.6487 9.6487 9.6983 9.6983 12.9539 12.9539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1236-0.0000 ( 6852 PWs) bands (ev): -40.5519 -40.5519 -40.5465 -40.5465 -19.9761 -19.9761 -19.7477 -19.7477 -11.0588 -11.0588 -10.9839 -10.9839 -3.8280 -3.8280 -3.1516 -3.1516 -2.2663 -2.2663 -2.1317 -2.1317 -1.6718 -1.6718 -1.6343 -1.6343 2.3261 2.3261 2.8726 2.8726 2.8911 2.8911 3.3384 3.3384 9.4615 9.4615 9.9112 9.9112 12.4734 12.4734 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 0.0254 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1236 0.1214 ( 6859 PWs) bands (ev): -40.5513 -40.5513 -40.5470 -40.5470 -19.9570 -19.9570 -19.7724 -19.7724 -11.0429 -11.0429 -10.9824 -10.9824 -3.8057 -3.8057 -3.2522 -3.2522 -2.3348 -2.3348 -1.9598 -1.9598 -1.7611 -1.7611 -1.5126 -1.5126 2.3567 2.3567 2.8454 2.8454 2.8743 2.8743 3.2267 3.2267 9.4704 9.4704 9.8818 9.8818 12.5831 12.5831 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 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1236 0.2429 ( 6879 PWs) bands (ev): -40.5499 -40.5499 -40.5483 -40.5483 -19.9044 -19.9044 -19.8340 -19.8340 -11.0100 -11.0100 -10.9869 -10.9869 -3.7033 -3.7033 -3.4926 -3.4926 -2.2387 -2.2387 -2.0232 -2.0232 -1.6203 -1.6203 -1.4541 -1.4541 2.4792 2.4792 2.6938 2.6938 2.9056 2.9056 3.0222 3.0222 9.5543 9.5543 9.7329 9.7329 13.0319 13.0319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2472-0.0000 ( 6874 PWs) bands (ev): -40.5505 -40.5505 -40.5474 -40.5474 -19.9135 -19.9135 -19.7807 -19.7807 -11.1270 -11.1270 -11.0938 -11.0938 -3.7468 -3.7468 -3.1366 -3.1366 -2.3435 -2.3435 -1.9194 -1.9194 -1.7878 -1.7878 -1.7238 -1.7238 2.7650 2.7650 2.7978 2.7978 2.9225 2.9225 3.4733 3.4733 9.1587 9.1587 9.6722 9.6722 13.4755 13.4755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2472 0.1214 ( 6870 PWs) bands (ev): -40.5502 -40.5502 -40.5477 -40.5477 -19.9030 -19.9030 -19.7956 -19.7956 -11.1200 -11.1200 -11.0920 -11.0920 -3.6920 -3.6920 -3.1578 -3.1578 -2.2579 -2.2579 -2.0260 -2.0260 -1.8661 -1.8661 -1.6390 -1.6390 2.7750 2.7750 2.8253 2.8253 2.9145 2.9145 3.3710 3.3710 9.2466 9.2466 9.7067 9.7067 13.2025 13.2026 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2472 0.2429 ( 6874 PWs) bands (ev): -40.5494 -40.5494 -40.5484 -40.5484 -19.8733 -19.8733 -19.8323 -19.8323 -11.1045 -11.1045 -11.0931 -11.0931 -3.5273 -3.5273 -3.3033 -3.3033 -2.0868 -2.0868 -2.0243 -2.0243 -1.9430 -1.9430 -1.7259 -1.7259 2.8295 2.8295 2.8843 2.8843 2.9222 2.9222 3.1354 3.1354 9.4686 9.4686 9.6773 9.6773 13.0280 13.0281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3709 0.0000 ( 6864 PWs) bands (ev): -40.5488 -40.5488 -40.5488 -40.5488 -19.8397 -19.8397 -19.8397 -19.8397 -11.1543 -11.1543 -11.1542 -11.1542 -3.4684 -3.4684 -3.4653 -3.4653 -2.0815 -2.0815 -2.0719 -2.0719 -1.7852 -1.7852 -1.7708 -1.7708 2.7630 2.7630 2.7758 2.7758 3.3424 3.3424 3.3564 3.3564 9.2830 9.2830 9.2887 9.2887 14.1638 14.1684 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 0.0189 0.0189 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3709 0.1214 ( 6876 PWs) bands (ev): -40.5488 -40.5488 -40.5488 -40.5488 -19.8415 -19.8415 -19.8415 -19.8415 -11.1520 -11.1520 -11.1519 -11.1519 -3.4049 -3.4049 -3.4023 -3.4023 -2.1109 -2.1109 -2.1022 -2.1022 -1.8190 -1.8190 -1.8063 -1.8063 2.8042 2.8042 2.8172 2.8172 3.2803 3.2803 3.2943 3.2943 9.3682 9.3682 9.3730 9.3730 13.6756 13.6786 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 0.6493 0.6493 0.3997 0.3997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3709 0.2429 ( 6870 PWs) bands (ev): -40.5488 -40.5488 -40.5488 -40.5488 -19.8445 -19.8445 -19.8445 -19.8445 -11.1482 -11.1482 -11.1482 -11.1482 -3.2901 -3.2901 -3.2890 -3.2890 -2.1712 -2.1712 -2.1674 -2.1674 -1.8679 -1.8679 -1.8626 -1.8626 2.9072 2.9072 2.9176 2.9176 3.1448 3.1448 3.1556 3.1556 9.5285 9.5285 9.5305 9.5305 13.0524 13.0533 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 6870 PWs) bands (ev): -40.5471 -40.5471 -40.5437 -40.5437 -19.8779 -19.8779 -19.7334 -19.7334 -10.8941 -10.8941 -10.8401 -10.8401 -3.8303 -3.8303 -3.5151 -3.5151 -2.3772 -2.3772 -2.0538 -2.0538 -2.0302 -2.0302 -1.6824 -1.6824 2.3381 2.3381 2.4709 2.4709 2.4738 2.4738 2.9609 2.9609 9.7822 9.7822 9.8868 9.8868 12.6150 12.6150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1214 ( 6881 PWs) bands (ev): -40.5467 -40.5467 -40.5440 -40.5440 -19.8664 -19.8664 -19.7496 -19.7496 -10.8818 -10.8818 -10.8385 -10.8385 -3.7765 -3.7765 -3.4471 -3.4471 -2.6901 -2.6901 -2.2543 -2.2543 -1.7172 -1.7172 -1.5362 -1.5362 2.2532 2.2532 2.3899 2.3899 2.5412 2.5412 2.9026 2.9026 9.8442 9.8442 9.9623 9.9623 12.6736 12.6736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2429 ( 6869 PWs) bands (ev): -40.5458 -40.5458 -40.5448 -40.5448 -19.8340 -19.8340 -19.7895 -19.7895 -10.8569 -10.8569 -10.8406 -10.8406 -3.6149 -3.6149 -3.4133 -3.4133 -2.8684 -2.8684 -2.6049 -2.6049 -1.4246 -1.4246 -1.3778 -1.3778 2.1933 2.1933 2.2508 2.2508 2.6233 2.6233 2.7553 2.7553 9.9842 9.9842 10.0522 10.0522 12.9204 12.9204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1236-0.0000 ( 6863 PWs) bands (ev): -40.5468 -40.5468 -40.5438 -40.5438 -19.8587 -19.8587 -19.7330 -19.7330 -10.9443 -10.9443 -10.9038 -10.9038 -3.7796 -3.7796 -3.3822 -3.3822 -2.4788 -2.4788 -2.1201 -2.1201 -1.9817 -1.9817 -1.7493 -1.7493 2.4333 2.4333 2.4437 2.4437 2.5549 2.5549 3.1004 3.1004 9.6355 9.6355 9.8797 9.8797 13.0312 13.0312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1236 0.1214 ( 6872 PWs) bands (ev): -40.5465 -40.5465 -40.5441 -40.5441 -19.8489 -19.8489 -19.7473 -19.7473 -10.9330 -10.9330 -10.9005 -10.9005 -3.7583 -3.7583 -3.3116 -3.3116 -2.6764 -2.6764 -2.2485 -2.2485 -1.8600 -1.8600 -1.5982 -1.5982 2.3625 2.3625 2.4172 2.4172 2.6182 2.6182 3.0355 3.0355 9.6663 9.6663 9.9316 9.9316 13.0340 13.0340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1236 0.2429 ( 6878 PWs) bands (ev): -40.5457 -40.5457 -40.5448 -40.5448 -19.8211 -19.8211 -19.7824 -19.7824 -10.9111 -10.9111 -10.8989 -10.8989 -3.6285 -3.6285 -3.3885 -3.3885 -2.7255 -2.7255 -2.4869 -2.4869 -1.6483 -1.6483 -1.5160 -1.5160 2.3332 2.3332 2.3669 2.3669 2.7068 2.7068 2.8670 2.8670 9.7940 9.7940 9.9297 9.9297 13.2128 13.2128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2472-0.0000 ( 6856 PWs) bands (ev): -40.5460 -40.5460 -40.5443 -40.5443 -19.8127 -19.8127 -19.7394 -19.7394 -11.0441 -11.0441 -11.0275 -11.0275 -3.5878 -3.5878 -3.0574 -3.0574 -2.7843 -2.7843 -2.2987 -2.2987 -1.9350 -1.9350 -1.8458 -1.8458 2.3810 2.3810 2.3922 2.3922 3.0325 3.0325 3.3628 3.3628 9.4560 9.4560 9.7651 9.7651 13.9329 13.9329 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 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2472 0.1214 ( 6856 PWs) bands (ev): -40.5458 -40.5458 -40.5444 -40.5444 -19.8078 -19.8078 -19.7486 -19.7486 -11.0348 -11.0348 -11.0214 -11.0214 -3.6015 -3.6015 -3.0886 -3.0886 -2.7122 -2.7122 -2.3219 -2.3219 -2.0257 -2.0257 -1.7707 -1.7707 2.3943 2.3943 2.4726 2.4726 3.0155 3.0155 3.2923 3.2923 9.4472 9.4472 9.7448 9.7448 13.8267 13.8267 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 0.4347 0.4347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2472 0.2429 ( 6880 PWs) bands (ev): -40.5453 -40.5453 -40.5448 -40.5448 -19.7929 -19.7929 -19.7703 -19.7703 -11.0182 -11.0182 -11.0132 -11.0132 -3.5342 -3.5342 -3.3252 -3.3252 -2.4597 -2.4597 -2.3303 -2.3303 -2.0357 -2.0357 -1.8593 -1.8593 2.5114 2.5114 2.5510 2.5510 3.0042 3.0042 3.1202 3.1202 9.5024 9.5024 9.6391 9.6391 13.7819 13.7819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3709-0.0000 ( 6890 PWs) bands (ev): -40.5450 -40.5450 -40.5450 -40.5450 -19.7661 -19.7661 -19.7661 -19.7661 -11.0907 -11.0907 -11.0906 -11.0906 -3.2400 -3.2400 -3.2347 -3.2347 -2.6276 -2.6276 -2.6232 -2.6232 -1.9048 -1.9048 -1.8931 -1.8931 2.3579 2.3579 2.3666 2.3666 3.3930 3.3930 3.4031 3.4031 9.5247 9.5247 9.5316 9.5316 14.7118 14.7146 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 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3709 0.1214 ( 6890 PWs) bands (ev): -40.5450 -40.5450 -40.5450 -40.5450 -19.7681 -19.7681 -19.7681 -19.7681 -11.0829 -11.0829 -11.0828 -11.0828 -3.2858 -3.2858 -3.2823 -3.2823 -2.5421 -2.5421 -2.5355 -2.5355 -1.9618 -1.9618 -1.9501 -1.9501 2.4389 2.4389 2.4474 2.4474 3.3393 3.3393 3.3488 3.3488 9.4854 9.4854 9.4910 9.4910 14.5107 14.5115 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 0.0238 0.0238 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3709 0.2429 ( 6870 PWs) bands (ev): -40.5450 -40.5450 -40.5450 -40.5450 -19.7715 -19.7715 -19.7715 -19.7715 -11.0702 -11.0702 -11.0702 -11.0702 -3.3533 -3.3533 -3.3523 -3.3523 -2.3454 -2.3454 -2.3362 -2.3362 -2.1168 -2.1168 -2.1060 -2.1060 2.5937 2.5937 2.5986 2.5986 3.2297 3.2297 3.2350 3.2350 9.4273 9.4273 9.4293 9.4293 14.0382 14.0383 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 0.9871 0.9871 0.9811 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6874 PWs) bands (ev): -40.5438 -40.5438 -40.5438 -40.5438 -19.7790 -19.7790 -19.7790 -19.7790 -10.8207 -10.8207 -10.8207 -10.8207 -3.7553 -3.7553 -3.7553 -3.7553 -2.3190 -2.3190 -2.3190 -2.3190 -1.8255 -1.8255 -1.8255 -1.8255 2.2920 2.2920 2.2920 2.2920 2.6473 2.6473 2.6473 2.6473 9.8181 9.8181 9.8181 9.8181 13.3011 13.3011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1214 ( 6894 PWs) bands (ev): -40.5438 -40.5438 -40.5438 -40.5438 -19.7810 -19.7810 -19.7809 -19.7809 -10.8155 -10.8155 -10.8154 -10.8154 -3.6697 -3.6697 -3.6685 -3.6685 -2.5779 -2.5779 -2.5708 -2.5708 -1.6275 -1.6275 -1.6185 -1.6185 2.1891 2.1891 2.1956 2.1956 2.6620 2.6620 2.6704 2.6704 9.9372 9.9372 9.9415 9.9415 13.1968 13.1992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2429 ( 6892 PWs) bands (ev): -40.5437 -40.5437 -40.5437 -40.5437 -19.7842 -19.7842 -19.7841 -19.7841 -10.8071 -10.8071 -10.8069 -10.8069 -3.4477 -3.4477 -3.4461 -3.4461 -2.9563 -2.9563 -2.9490 -2.9490 -1.4142 -1.4142 -1.4041 -1.4041 2.0582 2.0582 2.0657 2.0657 2.6555 2.6555 2.6660 2.6660 10.1545 10.1545 10.1624 10.1624 13.0063 13.0094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1236 0.0000 ( 6856 PWs) bands (ev): -40.5437 -40.5437 -40.5437 -40.5437 -19.7681 -19.7681 -19.7681 -19.7681 -10.8828 -10.8828 -10.8827 -10.8827 -3.6558 -3.6558 -3.6537 -3.6537 -2.3893 -2.3893 -2.3872 -2.3872 -1.8617 -1.8617 -1.8569 -1.8569 2.2638 2.2638 2.2694 2.2694 2.8193 2.8193 2.8258 2.8258 9.7769 9.7769 9.7805 9.7805 13.5829 13.5833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1236 0.1214 ( 6876 PWs) bands (ev): -40.5437 -40.5437 -40.5437 -40.5437 -19.7702 -19.7702 -19.7700 -19.7700 -10.8796 -10.8796 -10.8727 -10.8727 -3.7401 -3.7401 -3.4151 -3.4151 -2.7098 -2.7098 -2.4474 -2.4474 -1.8286 -1.8286 -1.6326 -1.6326 2.1823 2.1823 2.2785 2.2785 2.7861 2.7861 2.8448 2.8448 9.6956 9.6956 9.9884 9.9884 13.2823 13.2824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1236 0.2429 ( 6882 PWs) bands (ev): -40.5436 -40.5436 -40.5436 -40.5436 -19.7734 -19.7734 -19.7734 -19.7734 -10.8676 -10.8676 -10.8633 -10.8633 -3.6125 -3.6125 -3.3336 -3.3336 -2.9183 -2.9183 -2.6701 -2.6701 -1.6547 -1.6547 -1.5397 -1.5397 2.1644 2.1644 2.2216 2.2216 2.7620 2.7620 2.8037 2.8037 9.8450 9.8450 10.0351 10.0351 13.2433 13.2435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2472 0.0000 ( 6880 PWs) bands (ev): -40.5435 -40.5435 -40.5435 -40.5435 -19.7461 -19.7461 -19.7461 -19.7461 -11.0045 -11.0045 -11.0043 -11.0043 -3.3801 -3.3801 -3.3757 -3.3757 -2.6179 -2.6179 -2.6137 -2.6137 -1.9291 -1.9291 -1.9189 -1.9189 2.2167 2.2167 2.2241 2.2241 3.2029 3.2029 3.2115 3.2115 9.6753 9.6753 9.6815 9.6815 14.2552 14.2555 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 0.9982 0.9982 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2472 0.1214 ( 6878 PWs) bands (ev): -40.5435 -40.5435 -40.5435 -40.5435 -19.7483 -19.7483 -19.7482 -19.7482 -10.9985 -10.9985 -10.9920 -10.9920 -3.5826 -3.5826 -3.0888 -3.0888 -2.8715 -2.8715 -2.4658 -2.4658 -2.0364 -2.0364 -1.8170 -1.8170 2.2225 2.2225 2.3343 2.3343 3.1487 3.1487 3.1904 3.1904 9.5064 9.5064 9.7615 9.7615 13.9857 13.9857 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2472 0.2429 ( 6874 PWs) bands (ev): -40.5435 -40.5435 -40.5435 -40.5435 -19.7517 -19.7517 -19.7516 -19.7516 -10.9825 -10.9825 -10.9785 -10.9785 -3.5752 -3.5752 -3.3500 -3.3500 -2.6085 -2.6085 -2.4439 -2.4439 -2.0366 -2.0366 -1.8965 -1.8965 2.3603 2.3603 2.4251 2.4251 3.0749 3.0749 3.1038 3.1038 9.4803 9.4803 9.6346 9.6346 14.0043 14.0044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3709 0.0000 ( 6876 PWs) bands (ev): -40.5435 -40.5435 -40.5435 -40.5435 -19.7351 -19.7351 -19.7350 -19.7350 -11.0641 -11.0641 -11.0640 -11.0640 -3.0561 -3.0561 -3.0460 -3.0460 -2.9264 -2.9264 -2.9264 -2.9264 -1.9584 -1.9584 -1.9462 -1.9462 2.1940 2.1940 2.2019 2.2019 3.4158 3.4158 3.4250 3.4250 9.6083 9.6083 9.6155 9.6155 14.7237 14.7240 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3709 0.1214 ( 6872 PWs) bands (ev): -40.5434 -40.5434 -40.5434 -40.5434 -19.7372 -19.7372 -19.7372 -19.7372 -11.0539 -11.0539 -11.0538 -11.0538 -3.2556 -3.2556 -3.2521 -3.2521 -2.7010 -2.7010 -2.6941 -2.6941 -2.0095 -2.0095 -1.9974 -1.9974 2.2911 2.2911 2.2986 2.2986 3.3667 3.3667 3.3753 3.3753 9.5180 9.5180 9.5237 9.5237 14.7023 14.7033 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 0.0032 0.0032 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3709 0.2429 ( 6900 PWs) bands (ev): -40.5434 -40.5434 -40.5434 -40.5434 -19.7407 -19.7407 -19.7407 -19.7407 -11.0372 -11.0372 -11.0371 -11.0371 -3.4157 -3.4157 -3.4148 -3.4148 -2.4409 -2.4409 -2.4328 -2.4328 -2.1465 -2.1465 -2.1367 -2.1367 2.4689 2.4689 2.4730 2.4730 3.2675 3.2675 3.2720 3.2720 9.3783 9.3783 9.3804 9.3804 14.5394 14.5396 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 0.8267 0.8267 0.7732 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2887 ev ! total energy = -159.17248630 Ry Harris-Foulkes estimate = -159.17248631 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.82596015 Ry hartree contribution = 44.33555455 Ry xc contribution = -36.71349052 Ry ewald contribution = -101.96829969 Ry smearing contrib. (-TS) = -0.00029050 Ry convergence has been achieved in 9 iterations Writing output data file LiO2.save init_run : 1.83s CPU 1.90s WALL ( 1 calls) electrons : 51.79s CPU 52.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.80s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.85s CPU 46.67s WALL ( 10 calls) sum_band : 5.81s CPU 5.87s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.07s CPU 0.07s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 1260 calls) cegterg : 44.46s CPU 45.10s WALL ( 600 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.25s WALL ( 600 calls) addusdens : 0.06s CPU 0.06s WALL ( 10 calls) Called by *egterg: h_psi : 30.16s CPU 30.59s WALL ( 2745 calls) s_psi : 0.76s CPU 0.81s WALL ( 2745 calls) g_psi : 0.10s CPU 0.10s WALL ( 2085 calls) cdiaghg : 9.76s CPU 9.93s WALL ( 2625 calls) cegterg:over : 1.51s CPU 1.53s WALL ( 2085 calls) cegterg:upda : 1.64s CPU 1.62s WALL ( 2085 calls) cegterg:last : 0.47s CPU 0.46s WALL ( 600 calls) cdiaghg:chol : 0.56s CPU 0.60s WALL ( 2625 calls) cdiaghg:inve : 0.28s CPU 0.26s WALL ( 2625 calls) cdiaghg:para : 0.57s CPU 0.59s WALL ( 5250 calls) Called by h_psi: h_psi:vloc : 27.62s CPU 28.00s WALL ( 2745 calls) h_psi:vnl : 2.45s CPU 2.46s WALL ( 2745 calls) add_vuspsi : 0.90s CPU 0.97s WALL ( 2745 calls) General routines calbec : 1.93s CPU 1.87s WALL ( 3345 calls) fft : 0.03s CPU 0.04s WALL ( 192 calls) fftw : 30.74s CPU 31.16s WALL ( 308460 calls) Parallel routines fft_scatter : 11.31s CPU 11.42s WALL ( 308652 calls) PWSCF : 57.04s CPU 59.47s WALL This run was terminated on: 20:36:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=