Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:28:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 34 10 1700 1273 202 Max 43 35 11 1705 1291 207 Sum 1359 1119 333 54445 40993 6533 bravais-lattice index = 14 lattice parameter (alat) = 6.5139 a.u. unit-cell volume = 553.1046 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.513885 celldm(2)= 1.245141 celldm(3)= 1.607195 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 1.245141 0.000000 ) a(3) = ( 0.000000 0.000000 1.607195 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.803122 -0.000000 ) b(3) = ( 0.000000 0.000000 0.622202 ) PseudoPot. # 1 for O read from file: /home/autes/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 Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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) Na 9.00 22.98980 Na( 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 ) ( 0.6225704 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8035973 ) 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 ) ( 0.6225704 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8035973 ) 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 ) ( 0.6225704 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8035973 ) 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 ) ( 0.6225704 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8035973 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 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 0.1244404), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2488809), wk = 0.0083333 k( 4) = ( 0.0000000 0.1338537 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1338537 0.1244404), wk = 0.0166667 k( 6) = ( 0.0000000 0.1338537 0.2488809), wk = 0.0166667 k( 7) = ( 0.0000000 0.2677074 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2677074 0.1244404), wk = 0.0166667 k( 9) = ( 0.0000000 0.2677074 0.2488809), wk = 0.0166667 k( 10) = ( 0.0000000 -0.4015610 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.4015610 0.1244404), wk = 0.0083333 k( 12) = ( 0.0000000 -0.4015610 0.2488809), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1244404), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2488809), wk = 0.0166667 k( 16) = ( 0.1250000 0.1338537 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1338537 0.1244404), wk = 0.0333333 k( 18) = ( 0.1250000 0.1338537 0.2488809), wk = 0.0333333 k( 19) = ( 0.1250000 0.2677074 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2677074 0.1244404), wk = 0.0333333 k( 21) = ( 0.1250000 0.2677074 0.2488809), wk = 0.0333333 k( 22) = ( 0.1250000 -0.4015610 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.4015610 0.1244404), wk = 0.0166667 k( 24) = ( 0.1250000 -0.4015610 0.2488809), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1244404), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2488809), wk = 0.0166667 k( 28) = ( 0.2500000 0.1338537 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1338537 0.1244404), wk = 0.0333333 k( 30) = ( 0.2500000 0.1338537 0.2488809), wk = 0.0333333 k( 31) = ( 0.2500000 0.2677074 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2677074 0.1244404), wk = 0.0333333 k( 33) = ( 0.2500000 0.2677074 0.2488809), wk = 0.0333333 k( 34) = ( 0.2500000 -0.4015610 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.4015610 0.1244404), wk = 0.0166667 k( 36) = ( 0.2500000 -0.4015610 0.2488809), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1244404), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2488809), wk = 0.0166667 k( 40) = ( 0.3750000 0.1338537 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1338537 0.1244404), wk = 0.0333333 k( 42) = ( 0.3750000 0.1338537 0.2488809), wk = 0.0333333 k( 43) = ( 0.3750000 0.2677074 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2677074 0.1244404), wk = 0.0333333 k( 45) = ( 0.3750000 0.2677074 0.2488809), wk = 0.0333333 k( 46) = ( 0.3750000 -0.4015610 0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.4015610 0.1244404), wk = 0.0166667 k( 48) = ( 0.3750000 -0.4015610 0.2488809), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1244404), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2488809), wk = 0.0083333 k( 52) = ( -0.5000000 0.1338537 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1338537 0.1244404), wk = 0.0166667 k( 54) = ( -0.5000000 0.1338537 0.2488809), wk = 0.0166667 k( 55) = ( -0.5000000 0.2677074 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2677074 0.1244404), wk = 0.0166667 k( 57) = ( -0.5000000 0.2677074 0.2488809), wk = 0.0166667 k( 58) = ( -0.5000000 -0.4015610 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.4015610 0.1244404), wk = 0.0083333 k( 60) = ( -0.5000000 -0.4015610 0.2488809), 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: 54445 G-vectors FFT dimensions: ( 40, 48, 60) Smooth grid: 40993 G-vectors FFT dimensions: ( 36, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 342, 50) NL pseudopotentials 0.22 Mb ( 171, 84) Each V/rho on FFT grid 0.06 Mb ( 3840) Each G-vector array 0.01 Mb ( 1701) G-vector shells 0.01 Mb ( 854) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 342, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.13 Mb ( 84, 2, 50) Arrays for rho mixing 0.47 Mb ( 3840, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 41.98741, renormalised to 42.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 40.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 20.7 secs total energy = -324.01566072 Ry Harris-Foulkes estimate = -324.12516446 Ry estimated scf accuracy < 0.33449827 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.96E-04, avg # of iterations = 1.8 total cpu time spent up to now is 27.6 secs total energy = -323.97983389 Ry Harris-Foulkes estimate = -324.02994384 Ry estimated scf accuracy < 0.10689751 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 4.1 total cpu time spent up to now is 38.4 secs total energy = -324.01937157 Ry Harris-Foulkes estimate = -324.03310138 Ry estimated scf accuracy < 0.03435283 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.18E-05, avg # of iterations = 2.3 total cpu time spent up to now is 45.5 secs total energy = -324.01795429 Ry Harris-Foulkes estimate = -324.02168979 Ry estimated scf accuracy < 0.01006575 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 4.2 total cpu time spent up to now is 58.5 secs total energy = -324.02514502 Ry Harris-Foulkes estimate = -324.02933124 Ry estimated scf accuracy < 0.01586125 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 1.0 total cpu time spent up to now is 66.7 secs total energy = -324.02053398 Ry Harris-Foulkes estimate = -324.02542150 Ry estimated scf accuracy < 0.00807717 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 3.7 total cpu time spent up to now is 77.7 secs total energy = -324.02406309 Ry Harris-Foulkes estimate = -324.02505573 Ry estimated scf accuracy < 0.00292300 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-06, avg # of iterations = 1.0 total cpu time spent up to now is 84.2 secs total energy = -324.02387218 Ry Harris-Foulkes estimate = -324.02420819 Ry estimated scf accuracy < 0.00075291 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 3.2 total cpu time spent up to now is 94.6 secs total energy = -324.02424469 Ry Harris-Foulkes estimate = -324.02420496 Ry estimated scf accuracy < 0.00002087 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-08, avg # of iterations = 3.6 total cpu time spent up to now is 105.1 secs total energy = -324.02416711 Ry Harris-Foulkes estimate = -324.02426535 Ry estimated scf accuracy < 0.00019376 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-08, avg # of iterations = 3.7 total cpu time spent up to now is 115.7 secs total energy = -324.02420233 Ry Harris-Foulkes estimate = -324.02420204 Ry estimated scf accuracy < 0.00000073 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 3.9 total cpu time spent up to now is 124.9 secs total energy = -324.02420198 Ry Harris-Foulkes estimate = -324.02420254 Ry estimated scf accuracy < 0.00000201 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 2.2 total cpu time spent up to now is 131.9 secs total energy = -324.02420144 Ry Harris-Foulkes estimate = -324.02420202 Ry estimated scf accuracy < 0.00000091 Ry iteration # 14 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 3.3 total cpu time spent up to now is 141.9 secs total energy = -324.02420185 Ry Harris-Foulkes estimate = -324.02420195 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-10, avg # of iterations = 1.0 total cpu time spent up to now is 148.4 secs total energy = -324.02420183 Ry Harris-Foulkes estimate = -324.02420186 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 3.0 total cpu time spent up to now is 157.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5155 PWs) bands (ev): -47.4330 -47.4330 -47.4312 -47.4312 -20.3346 -20.3346 -20.2149 -20.2149 -19.5073 -19.5073 -19.4806 -19.4806 -19.3430 -19.3430 -19.3110 -19.3110 -19.3085 -19.3085 -19.2947 -19.2947 -11.4277 -11.4277 -11.3618 -11.3618 -4.0630 -4.0630 -3.6009 -3.6009 -2.5698 -2.5698 -2.1909 -2.1909 -2.1057 -2.1057 -1.8785 -1.8785 1.7607 1.7607 2.6012 2.6012 2.7388 2.7388 2.8062 2.8062 7.6946 7.6946 8.7292 8.7292 9.3779 9.3779 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 0.9960 0.9960 0.0100 0.0100 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1244 ( 5131 PWs) bands (ev): -47.4328 -47.4328 -47.4314 -47.4314 -20.3397 -20.3397 -20.2460 -20.2460 -19.4954 -19.4954 -19.4757 -19.4757 -19.3289 -19.3289 -19.3086 -19.3086 -19.3023 -19.3023 -19.2879 -19.2879 -11.4304 -11.4304 -11.3766 -11.3766 -4.0460 -4.0460 -3.6840 -3.6840 -2.4869 -2.4869 -2.1638 -2.1638 -2.1210 -2.1210 -1.9107 -1.9107 1.8607 1.8607 2.5442 2.5442 2.7483 2.7483 2.8026 2.8026 7.6288 7.6288 8.4433 8.4433 9.6741 9.6741 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 0.9999 0.9999 0.0050 0.0050 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2489 ( 5128 PWs) bands (ev): -47.4323 -47.4323 -47.4318 -47.4318 -20.3372 -20.3372 -20.3030 -20.3030 -19.4787 -19.4787 -19.4720 -19.4720 -19.3147 -19.3147 -19.3095 -19.3095 -19.2804 -19.2804 -19.2732 -19.2732 -11.4281 -11.4281 -11.4072 -11.4072 -3.9790 -3.9790 -3.8464 -3.8464 -2.3233 -2.3233 -2.1889 -2.1889 -2.0881 -2.0881 -1.9922 -1.9922 2.1051 2.1051 2.3684 2.3684 2.7700 2.7700 2.7907 2.7907 7.6537 7.6537 7.9557 7.9557 10.3272 10.3272 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 0.0010 0.0010 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1339-0.0000 ( 5127 PWs) bands (ev): -47.4328 -47.4328 -47.4313 -47.4313 -20.3504 -20.3504 -20.2511 -20.2511 -19.4911 -19.4911 -19.4697 -19.4697 -19.3248 -19.3248 -19.3054 -19.3054 -19.2920 -19.2920 -19.2880 -19.2880 -11.4620 -11.4620 -11.4073 -11.4073 -4.0294 -4.0294 -3.5618 -3.5618 -2.5150 -2.5150 -2.2107 -2.2107 -2.1721 -2.1721 -1.9036 -1.9036 1.9280 1.9280 2.6532 2.6532 2.7454 2.7454 2.8034 2.8034 7.3752 7.3752 9.0976 9.0976 9.3414 9.3414 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 0.8450 0.8450 0.0062 0.0062 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1339 0.1244 ( 5133 PWs) bands (ev): -47.4326 -47.4326 -47.4314 -47.4314 -20.3566 -20.3566 -20.2786 -20.2786 -19.4815 -19.4815 -19.4651 -19.4651 -19.3163 -19.3163 -19.2995 -19.2995 -19.2905 -19.2905 -19.2748 -19.2748 -11.4663 -11.4663 -11.4216 -11.4216 -4.0021 -4.0021 -3.6197 -3.6197 -2.4836 -2.4836 -2.2157 -2.2157 -2.1486 -2.1486 -1.9312 -1.9312 2.0139 2.0139 2.6057 2.6057 2.7526 2.7526 2.7997 2.7997 7.4085 7.4085 8.8099 8.8099 9.5229 9.5229 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 0.9945 0.9945 0.0037 0.0037 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1339 0.2489 ( 5152 PWs) bands (ev): -47.4323 -47.4323 -47.4318 -47.4318 -20.3575 -20.3575 -20.3289 -20.3289 -19.4673 -19.4673 -19.4616 -19.4616 -19.3080 -19.3080 -19.3027 -19.3027 -19.2638 -19.2638 -19.2572 -19.2572 -11.4677 -11.4677 -11.4504 -11.4504 -3.9113 -3.9113 -3.7635 -3.7635 -2.3833 -2.3833 -2.2704 -2.2704 -2.0845 -2.0845 -2.0014 -2.0014 2.2253 2.2253 2.4543 2.4543 2.7700 2.7700 2.7882 2.7882 7.6354 7.6354 8.1499 8.1499 10.1697 10.1697 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 0.0010 0.0010 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2677-0.0000 ( 5133 PWs) bands (ev): -47.4324 -47.4324 -47.4315 -47.4315 -20.3741 -20.3741 -20.3206 -20.3206 -19.4689 -19.4689 -19.4576 -19.4576 -19.3123 -19.3123 -19.3027 -19.3027 -19.2492 -19.2492 -19.2433 -19.2433 -11.5282 -11.5282 -11.4993 -11.4993 -3.9042 -3.9042 -3.5482 -3.5482 -2.4343 -2.4343 -2.3746 -2.3746 -2.1242 -2.1242 -1.9689 -1.9689 2.3013 2.3013 2.7230 2.7230 2.7629 2.7629 2.7951 2.7951 7.2118 7.2118 8.3689 8.3689 10.3962 10.3962 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 0.0312 0.0312 0.0017 0.0017 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2677 0.1244 ( 5137 PWs) bands (ev): -47.4323 -47.4323 -47.4317 -47.4317 -20.3835 -20.3835 -20.3413 -20.3413 -19.4620 -19.4620 -19.4529 -19.4529 -19.3083 -19.3083 -19.2998 -19.2998 -19.2390 -19.2390 -19.2320 -19.2320 -11.5360 -11.5360 -11.5122 -11.5122 -3.8570 -3.8570 -3.5419 -3.5419 -2.5162 -2.5162 -2.3680 -2.3680 -2.1100 -2.1100 -1.9844 -1.9844 2.3583 2.3583 2.7053 2.7053 2.7646 2.7646 2.7916 2.7916 7.3493 7.3493 8.5086 8.5086 9.9690 9.9690 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 0.1062 0.1062 0.0015 0.0015 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2677 0.2489 ( 5130 PWs) bands (ev): -47.4321 -47.4321 -47.4318 -47.4318 -20.3934 -20.3934 -20.3778 -20.3778 -19.4514 -19.4514 -19.4482 -19.4482 -19.3019 -19.3019 -19.2986 -19.2986 -19.2171 -19.2171 -19.2138 -19.2138 -11.5456 -11.5456 -11.5363 -11.5363 -3.7300 -3.7300 -3.5919 -3.5919 -2.5447 -2.5447 -2.4513 -2.4513 -2.0722 -2.0722 -2.0243 -2.0243 2.4944 2.4944 2.6303 2.6303 2.7717 2.7717 2.7824 2.7824 7.7818 7.7818 8.3843 8.3843 9.8382 9.8382 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 0.9671 0.9671 0.0009 0.0009 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4016 0.0000 ( 5142 PWs) bands (ev): -47.4320 -47.4320 -47.4320 -47.4320 -20.3686 -20.3686 -20.3686 -20.3686 -19.4577 -19.4577 -19.4577 -19.4577 -19.3068 -19.3068 -19.3068 -19.3068 -19.2203 -19.2203 -19.2203 -19.2203 -11.5530 -11.5530 -11.5530 -11.5530 -3.6987 -3.6987 -3.6987 -3.6987 -2.4172 -2.4172 -2.4172 -2.4172 -2.0507 -2.0507 -2.0507 -2.0507 2.6262 2.6262 2.6262 2.6262 2.7796 2.7796 2.7796 2.7796 7.5877 7.5877 7.5877 7.5877 11.3261 11.3261 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 0.9755 0.9755 0.9755 0.9755 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4016 0.1244 ( 5104 PWs) bands (ev): -47.4319 -47.4319 -47.4319 -47.4319 -20.3829 -20.3829 -20.3829 -20.3829 -19.4521 -19.4521 -19.4521 -19.4521 -19.3033 -19.3033 -19.3033 -19.3033 -19.2095 -19.2095 -19.2095 -19.2095 -11.5639 -11.5639 -11.5639 -11.5639 -3.6481 -3.6481 -3.6481 -3.6481 -2.4841 -2.4841 -2.4841 -2.4841 -2.0507 -2.0507 -2.0507 -2.0507 2.6479 2.6479 2.6479 2.6479 2.7785 2.7785 2.7785 2.7785 7.7622 7.7622 7.7622 7.7622 10.8015 10.8015 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 0.8899 0.8899 0.8899 0.8899 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4016 0.2489 ( 5120 PWs) bands (ev): -47.4319 -47.4319 -47.4319 -47.4319 -20.4052 -20.4052 -20.4052 -20.4052 -19.4449 -19.4449 -19.4449 -19.4449 -19.2991 -19.2991 -19.2991 -19.2991 -19.1906 -19.1906 -19.1906 -19.1906 -11.5815 -11.5815 -11.5815 -11.5815 -3.5528 -3.5528 -3.5528 -3.5528 -2.6054 -2.6054 -2.6054 -2.6054 -2.0508 -2.0508 -2.0508 -2.0508 2.6819 2.6819 2.6819 2.6819 2.7768 2.7768 2.7768 2.7768 8.1529 8.1529 8.1529 8.1529 9.9939 9.9939 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 0.3992 0.3992 0.3992 0.3992 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 5149 PWs) bands (ev): -47.4325 -47.4325 -47.4310 -47.4310 -20.3378 -20.3378 -20.2283 -20.2283 -19.5016 -19.5016 -19.4767 -19.4767 -19.3398 -19.3398 -19.3073 -19.3073 -19.3024 -19.3024 -19.2889 -19.2889 -11.4220 -11.4220 -11.3612 -11.3612 -4.0441 -4.0441 -3.5946 -3.5946 -2.5455 -2.5455 -2.3062 -2.3062 -2.1136 -2.1136 -1.9953 -1.9953 1.8161 1.8161 2.5921 2.5921 2.6697 2.6697 2.7340 2.7340 7.9481 7.9481 8.7552 8.7552 9.3607 9.3607 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 0.9980 0.9980 0.6196 0.6196 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1244 ( 5136 PWs) bands (ev): -47.4324 -47.4324 -47.4311 -47.4311 -20.3434 -20.3434 -20.2575 -20.2575 -19.4910 -19.4910 -19.4723 -19.4723 -19.3288 -19.3288 -19.3080 -19.3080 -19.2920 -19.2920 -19.2798 -19.2798 -11.4253 -11.4253 -11.3757 -11.3757 -4.0234 -4.0234 -3.6660 -3.6660 -2.5048 -2.5048 -2.2507 -2.2507 -2.1529 -2.1529 -2.0067 -2.0067 1.9101 1.9101 2.5391 2.5391 2.6789 2.6789 2.7289 2.7289 7.8664 7.8664 8.5257 8.5257 9.6773 9.6773 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 0.4530 0.4530 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2489 ( 5134 PWs) bands (ev): -47.4320 -47.4320 -47.4315 -47.4315 -20.3426 -20.3426 -20.3112 -20.3112 -19.4762 -19.4762 -19.4686 -19.4686 -19.3166 -19.3166 -19.3107 -19.3107 -19.2687 -19.2687 -19.2624 -19.2624 -11.4245 -11.4245 -11.4053 -11.4053 -3.9499 -3.9499 -3.8167 -3.8167 -2.3964 -2.3964 -2.2609 -2.2609 -2.1394 -2.1394 -2.0492 -2.0492 2.1378 2.1378 2.3794 2.3794 2.6967 2.6967 2.7154 2.7154 7.8643 7.8643 8.1170 8.1170 10.3631 10.3631 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 0.1827 0.1827 0.0535 0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1339-0.0000 ( 5130 PWs) bands (ev): -47.4324 -47.4324 -47.4310 -47.4310 -20.3465 -20.3465 -20.2542 -20.2542 -19.4912 -19.4912 -19.4700 -19.4700 -19.3313 -19.3313 -19.3052 -19.3052 -19.2881 -19.2881 -19.2788 -19.2788 -11.4527 -11.4527 -11.4018 -11.4018 -4.0060 -4.0060 -3.5569 -3.5569 -2.4976 -2.4976 -2.2917 -2.2917 -2.2038 -2.2038 -2.0176 -2.0176 1.9698 1.9698 2.6397 2.6397 2.6714 2.6714 2.7200 2.7200 7.5933 7.5933 9.1271 9.1271 9.4085 9.4085 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 0.9363 0.9363 0.5896 0.5896 0.0387 0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1339 0.1244 ( 5138 PWs) bands (ev): -47.4323 -47.4323 -47.4312 -47.4312 -20.3532 -20.3532 -20.2807 -20.2807 -19.4820 -19.4820 -19.4658 -19.4658 -19.3230 -19.3230 -19.3047 -19.3047 -19.2785 -19.2785 -19.2678 -19.2678 -11.4573 -11.4573 -11.4158 -11.4158 -3.9770 -3.9770 -3.6084 -3.6084 -2.4882 -2.4882 -2.2601 -2.2601 -2.2176 -2.2176 -2.0323 -2.0323 2.0517 2.0517 2.5974 2.5974 2.6799 2.6799 2.7153 2.7153 7.6226 7.6226 8.8586 8.8586 9.6281 9.6281 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 0.9970 0.9970 0.4348 0.4348 0.0539 0.0539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1339 0.2489 ( 5143 PWs) bands (ev): -47.4319 -47.4319 -47.4315 -47.4315 -20.3556 -20.3556 -20.3290 -20.3290 -19.4688 -19.4688 -19.4622 -19.4622 -19.3128 -19.3128 -19.3071 -19.3071 -19.2548 -19.2548 -19.2494 -19.2494 -11.4597 -11.4597 -11.4436 -11.4436 -3.8848 -3.8848 -3.7415 -3.7415 -2.4207 -2.4207 -2.3121 -2.3121 -2.1614 -2.1614 -2.0794 -2.0794 2.2505 2.2505 2.4612 2.4612 2.6943 2.6943 2.7075 2.7075 7.8245 7.8245 8.2821 8.2821 10.2698 10.2698 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 0.2106 0.2106 0.0917 0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2677-0.0000 ( 5119 PWs) bands (ev): -47.4321 -47.4321 -47.4312 -47.4312 -20.3578 -20.3578 -20.3069 -20.3069 -19.4745 -19.4745 -19.4615 -19.4615 -19.3208 -19.3208 -19.3056 -19.3056 -19.2540 -19.2540 -19.2494 -19.2494 -11.5115 -11.5115 -11.4842 -11.4842 -3.8755 -3.8755 -3.5380 -3.5380 -2.4314 -2.4314 -2.3852 -2.3852 -2.2142 -2.2142 -2.0736 -2.0736 2.3076 2.3076 2.6542 2.6542 2.6761 2.6761 2.7505 2.7505 7.4215 7.4215 8.4841 8.4841 10.4782 10.4782 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 0.8358 0.8358 0.5033 0.5033 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2677 0.1244 ( 5119 PWs) bands (ev): -47.4320 -47.4320 -47.4313 -47.4313 -20.3678 -20.3678 -20.3276 -20.3276 -19.4673 -19.4673 -19.4572 -19.4572 -19.3153 -19.3153 -19.3040 -19.3040 -19.2434 -19.2434 -19.2380 -19.2380 -11.5192 -11.5192 -11.4968 -11.4968 -3.8312 -3.8312 -3.5360 -3.5360 -2.5016 -2.5016 -2.3830 -2.3830 -2.2088 -2.2088 -2.0818 -2.0818 2.3647 2.3647 2.6625 2.6625 2.6796 2.6796 2.7295 2.7295 7.5441 7.5441 8.5817 8.5817 10.1402 10.1402 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 0.7342 0.7342 0.4404 0.4404 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2677 0.2489 ( 5130 PWs) bands (ev): -47.4318 -47.4318 -47.4315 -47.4315 -20.3787 -20.3787 -20.3639 -20.3639 -19.4569 -19.4569 -19.4529 -19.4529 -19.3076 -19.3076 -19.3037 -19.3037 -19.2219 -19.2219 -19.2190 -19.2190 -11.5288 -11.5288 -11.5200 -11.5200 -3.7132 -3.7132 -3.5858 -3.5858 -2.5340 -2.5340 -2.4573 -2.4573 -2.1729 -2.1729 -2.1184 -2.1184 2.4993 2.4993 2.6280 2.6280 2.6880 2.6880 2.6973 2.6973 7.9255 7.9255 8.4433 8.4433 10.0669 10.0669 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 0.9721 0.9721 0.2976 0.2976 0.1761 0.1761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4016 0.0000 ( 5106 PWs) bands (ev): -47.4316 -47.4316 -47.4316 -47.4316 -20.3474 -20.3474 -20.3474 -20.3474 -19.4666 -19.4666 -19.4599 -19.4599 -19.3163 -19.3163 -19.3075 -19.3075 -19.2348 -19.2348 -19.2331 -19.2331 -11.5331 -11.5331 -11.5325 -11.5325 -3.6746 -3.6746 -3.6744 -3.6744 -2.4292 -2.4292 -2.4238 -2.4238 -2.1468 -2.1468 -2.1400 -2.1400 2.5582 2.5582 2.5772 2.5772 2.7162 2.7162 2.7360 2.7360 7.7656 7.7656 7.7678 7.7678 11.4352 11.4377 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 0.9998 0.9998 0.9993 0.9993 0.0506 0.0506 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4016 0.1244 ( 5122 PWs) bands (ev): -47.4316 -47.4316 -47.4316 -47.4316 -20.3622 -20.3622 -20.3622 -20.3622 -19.4605 -19.4605 -19.4553 -19.4553 -19.3115 -19.3115 -19.3054 -19.3054 -19.2234 -19.2234 -19.2227 -19.2227 -11.5436 -11.5436 -11.5431 -11.5431 -3.6310 -3.6310 -3.6308 -3.6308 -2.4854 -2.4854 -2.4819 -2.4819 -2.1491 -2.1491 -2.1444 -2.1444 2.5884 2.5884 2.6076 2.6076 2.7132 2.7132 2.7330 2.7330 7.9135 7.9135 7.9155 7.9155 10.9527 10.9538 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 0.9984 0.9984 0.9936 0.9936 0.0623 0.0623 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4016 0.2489 ( 5124 PWs) bands (ev): -47.4316 -47.4316 -47.4316 -47.4316 -20.3850 -20.3850 -20.3850 -20.3850 -19.4517 -19.4517 -19.4499 -19.4499 -19.3052 -19.3052 -19.3033 -19.3033 -19.2034 -19.2034 -19.2033 -19.2033 -11.5605 -11.5605 -11.5603 -11.5603 -3.5499 -3.5499 -3.5497 -3.5497 -2.5892 -2.5892 -2.5882 -2.5882 -2.1501 -2.1501 -2.1487 -2.1487 2.6471 2.6471 2.6638 2.6638 2.7004 2.7004 2.7173 2.7173 8.2326 8.2326 8.2337 8.2337 10.2265 10.2271 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 0.8955 0.8955 0.7155 0.7155 0.1457 0.1457 0.0469 0.0469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 5129 PWs) bands (ev): -47.4316 -47.4316 -47.4303 -47.4303 -20.3435 -20.3435 -20.2616 -20.2616 -19.4881 -19.4881 -19.4687 -19.4687 -19.3311 -19.3311 -19.3061 -19.3061 -19.2811 -19.2811 -19.2731 -19.2731 -11.4073 -11.4073 -11.3610 -11.3610 -3.9897 -3.9897 -3.5951 -3.5951 -2.5589 -2.5589 -2.4765 -2.4765 -2.2706 -2.2706 -2.1392 -2.1392 1.9636 1.9636 2.5053 2.5053 2.5549 2.5549 2.5693 2.5693 8.6268 8.6268 8.8258 8.8258 9.3015 9.3015 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 0.9999 0.9999 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1244 ( 5145 PWs) bands (ev): -47.4314 -47.4314 -47.4305 -47.4305 -20.3509 -20.3509 -20.2864 -20.2864 -19.4805 -19.4805 -19.4648 -19.4648 -19.3248 -19.3248 -19.3075 -19.3075 -19.2682 -19.2682 -19.2607 -19.2607 -11.4122 -11.4122 -11.3744 -11.3744 -3.9599 -3.9599 -3.6306 -3.6306 -2.6602 -2.6602 -2.3629 -2.3629 -2.3219 -2.3219 -2.1034 -2.1034 2.0398 2.0398 2.4785 2.4785 2.5499 2.5499 2.5625 2.5625 8.4616 8.4616 8.7115 8.7115 9.7071 9.7071 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 0.9999 0.9999 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2489 ( 5130 PWs) bands (ev): -47.4311 -47.4311 -47.4308 -47.4308 -20.3551 -20.3551 -20.3314 -20.3314 -19.4700 -19.4700 -19.4606 -19.4606 -19.3165 -19.3165 -19.3106 -19.3106 -19.2443 -19.2443 -19.2391 -19.2391 -11.4154 -11.4154 -11.4008 -11.4008 -3.8699 -3.8699 -3.7391 -3.7391 -2.6512 -2.6512 -2.5219 -2.5219 -2.1724 -2.1724 -2.0983 -2.0983 2.2161 2.2161 2.3850 2.3850 2.5401 2.5401 2.5500 2.5500 8.3744 8.3744 8.4939 8.4939 10.4779 10.4779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1339-0.0000 ( 5148 PWs) bands (ev): -47.4315 -47.4315 -47.4304 -47.4304 -20.3359 -20.3359 -20.2644 -20.2644 -19.4884 -19.4884 -19.4698 -19.4698 -19.3330 -19.3330 -19.3086 -19.3086 -19.2760 -19.2760 -19.2716 -19.2716 -11.4290 -11.4290 -11.3896 -11.3896 -3.9415 -3.9415 -3.5579 -3.5579 -2.5399 -2.5399 -2.4508 -2.4508 -2.2825 -2.2825 -2.2105 -2.2105 2.0796 2.0796 2.4940 2.4940 2.5104 2.5104 2.6213 2.6213 8.1191 8.1191 9.1575 9.1575 9.6366 9.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1339 0.1244 ( 5124 PWs) bands (ev): -47.4313 -47.4313 -47.4305 -47.4305 -20.3443 -20.3443 -20.2880 -20.2880 -19.4808 -19.4808 -19.4659 -19.4659 -19.3263 -19.3263 -19.3092 -19.3092 -19.2639 -19.2639 -19.2591 -19.2591 -11.4347 -11.4347 -11.4025 -11.4025 -3.9092 -3.9092 -3.5873 -3.5873 -2.6083 -2.6083 -2.3794 -2.3794 -2.3549 -2.3549 -2.1581 -2.1581 2.1485 2.1485 2.4808 2.4808 2.5205 2.5205 2.6030 2.6030 8.1396 8.1396 8.9479 8.9479 9.9139 9.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1339 0.2489 ( 5121 PWs) bands (ev): -47.4311 -47.4311 -47.4308 -47.4308 -20.3511 -20.3511 -20.3304 -20.3304 -19.4703 -19.4703 -19.4619 -19.4619 -19.3174 -19.3174 -19.3118 -19.3118 -19.2415 -19.2415 -19.2372 -19.2372 -11.4399 -11.4399 -11.4274 -11.4274 -3.8146 -3.8146 -3.6852 -3.6852 -2.6118 -2.6118 -2.5122 -2.5122 -2.2383 -2.2383 -2.1584 -2.1584 2.3044 2.3044 2.4354 2.4354 2.5318 2.5318 2.5581 2.5581 8.2725 8.2725 8.5719 8.5719 10.5520 10.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2677-0.0000 ( 5130 PWs) bands (ev): -47.4312 -47.4312 -47.4306 -47.4306 -20.3165 -20.3165 -20.2746 -20.2746 -19.4873 -19.4873 -19.4722 -19.4722 -19.3332 -19.3332 -19.3129 -19.3129 -19.2712 -19.2712 -19.2679 -19.2679 -11.4702 -11.4702 -11.4482 -11.4482 -3.7991 -3.7991 -3.5182 -3.5182 -2.5318 -2.5318 -2.4530 -2.4530 -2.3034 -2.3034 -2.2824 -2.2824 2.2741 2.2741 2.4112 2.4112 2.5405 2.5405 2.7199 2.7199 7.9321 7.9321 8.7283 8.7283 10.7135 10.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0391 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2677 0.1244 ( 5120 PWs) bands (ev): -47.4311 -47.4311 -47.4306 -47.4306 -20.3280 -20.3280 -20.2950 -20.2950 -19.4800 -19.4800 -19.4682 -19.4682 -19.3265 -19.3265 -19.3127 -19.3127 -19.2586 -19.2586 -19.2568 -19.2568 -11.4778 -11.4778 -11.4598 -11.4598 -3.7643 -3.7643 -3.5245 -3.5245 -2.5141 -2.5141 -2.4665 -2.4665 -2.4108 -2.4108 -2.2359 -2.2359 2.3223 2.3223 2.4345 2.4345 2.5527 2.5527 2.7071 2.7071 8.0121 8.0121 8.7270 8.7270 10.5860 10.5860 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 0.9999 0.9999 0.0940 0.0940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2677 0.2489 ( 5120 PWs) bands (ev): -47.4310 -47.4310 -47.4308 -47.4308 -20.3420 -20.3420 -20.3299 -20.3299 -19.4698 -19.4698 -19.4642 -19.4642 -19.3180 -19.3180 -19.3138 -19.3138 -19.2371 -19.2371 -19.2348 -19.2348 -11.4877 -11.4877 -11.4807 -11.4807 -3.6721 -3.6721 -3.5720 -3.5720 -2.5448 -2.5448 -2.5170 -2.5170 -2.3763 -2.3763 -2.2788 -2.2788 2.4164 2.4164 2.4584 2.4584 2.5946 2.5946 2.6613 2.6613 8.2517 8.2517 8.5684 8.5684 10.6571 10.6571 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 0.9975 0.9975 0.7510 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4016 0.0000 ( 5122 PWs) bands (ev): -47.4308 -47.4308 -47.4308 -47.4308 -20.2933 -20.2933 -20.2933 -20.2933 -19.4855 -19.4855 -19.4739 -19.4739 -19.3315 -19.3315 -19.3155 -19.3155 -19.2703 -19.2703 -19.2663 -19.2663 -11.4844 -11.4844 -11.4833 -11.4833 -3.6128 -3.6128 -3.6125 -3.6125 -2.5258 -2.5258 -2.5119 -2.5119 -2.2968 -2.2968 -2.2805 -2.2805 2.3290 2.3290 2.3427 2.3427 2.6940 2.6940 2.7089 2.7089 8.1918 8.1918 8.1964 8.1964 11.7134 11.7170 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 0.2136 0.2136 0.0833 0.0833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4016 0.1244 ( 5108 PWs) bands (ev): -47.4308 -47.4308 -47.4308 -47.4308 -20.3092 -20.3092 -20.3092 -20.3092 -19.4785 -19.4785 -19.4698 -19.4698 -19.3251 -19.3251 -19.3147 -19.3147 -19.2571 -19.2571 -19.2559 -19.2559 -11.4940 -11.4940 -11.4931 -11.4931 -3.5885 -3.5885 -3.5881 -3.5881 -2.5310 -2.5310 -2.5182 -2.5182 -2.3327 -2.3327 -2.3179 -2.3179 2.3669 2.3669 2.3789 2.3789 2.7004 2.7004 2.7133 2.7133 8.2643 8.2643 8.2682 8.2682 11.3407 11.3420 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 0.1456 0.1456 0.0619 0.0619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4016 0.2489 ( 5104 PWs) bands (ev): -47.4308 -47.4308 -47.4308 -47.4308 -20.3336 -20.3336 -20.3336 -20.3336 -19.4686 -19.4686 -19.4656 -19.4656 -19.3176 -19.3176 -19.3148 -19.3148 -19.2349 -19.2349 -19.2346 -19.2346 -11.5094 -11.5094 -11.5091 -11.5091 -3.5446 -3.5446 -3.5444 -3.5444 -2.5556 -2.5556 -2.5504 -2.5504 -2.3722 -2.3722 -2.3662 -2.3662 2.4302 2.4302 2.4355 2.4355 2.7115 2.7115 2.7172 2.7172 8.4063 8.4063 8.4080 8.4080 10.8307 10.8315 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 0.0700 0.0700 0.0473 0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 5127 PWs) bands (ev): -47.4305 -47.4305 -47.4298 -47.4298 -20.3434 -20.3434 -20.2999 -20.2999 -19.4740 -19.4740 -19.4634 -19.4634 -19.3206 -19.3206 -19.3071 -19.3071 -19.2593 -19.2593 -19.2559 -19.2559 -11.3891 -11.3891 -11.3641 -11.3641 -3.9019 -3.9019 -3.6541 -3.6541 -2.7426 -2.7426 -2.5527 -2.5527 -2.3804 -2.3804 -2.1944 -2.1944 2.1568 2.1568 2.3586 2.3586 2.3917 2.3917 2.4819 2.4819 8.9299 8.9299 9.1946 9.1946 9.5687 9.5687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1244 ( 5122 PWs) bands (ev): -47.4304 -47.4304 -47.4299 -47.4299 -20.3537 -20.3537 -20.3194 -20.3194 -19.4697 -19.4697 -19.4589 -19.4589 -19.3177 -19.3177 -19.3075 -19.3075 -19.2454 -19.2454 -19.2415 -19.2415 -11.3962 -11.3962 -11.3758 -11.3758 -3.8620 -3.8620 -3.6389 -3.6389 -2.8490 -2.8490 -2.6493 -2.6493 -2.2831 -2.2831 -2.1556 -2.1556 2.1993 2.1993 2.3370 2.3370 2.3922 2.3922 2.4921 2.4921 8.9094 8.9094 9.0050 9.0050 9.9888 9.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2489 ( 5109 PWs) bands (ev): -47.4302 -47.4302 -47.4301 -47.4301 -20.3659 -20.3659 -20.3531 -20.3531 -19.4639 -19.4639 -19.4533 -19.4533 -19.3137 -19.3137 -19.3087 -19.3087 -19.2220 -19.2220 -19.2171 -19.2171 -11.4052 -11.4052 -11.3974 -11.3974 -3.7578 -3.7578 -3.6549 -3.6549 -2.9264 -2.9264 -2.8250 -2.8250 -2.1676 -2.1676 -2.1249 -2.1249 2.2633 2.2633 2.3004 2.3004 2.4255 2.4255 2.4827 2.4827 8.8708 8.8708 8.8827 8.8827 10.7453 10.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1339-0.0000 ( 5125 PWs) bands (ev): -47.4304 -47.4304 -47.4299 -47.4299 -20.3208 -20.3208 -20.2817 -20.2817 -19.4806 -19.4806 -19.4686 -19.4686 -19.3248 -19.3248 -19.3087 -19.3087 -19.2736 -19.2736 -19.2703 -19.2703 -11.4021 -11.4021 -11.3804 -11.3804 -3.8450 -3.8450 -3.6086 -3.6086 -2.7309 -2.7309 -2.5695 -2.5695 -2.3659 -2.3659 -2.2393 -2.2393 2.1948 2.1948 2.3170 2.3170 2.3685 2.3685 2.5500 2.5500 8.6439 8.6439 9.1124 9.1124 10.1450 10.1450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1339 0.1244 ( 5116 PWs) bands (ev): -47.4304 -47.4304 -47.4299 -47.4299 -20.3321 -20.3321 -20.3013 -20.3013 -19.4757 -19.4757 -19.4643 -19.4643 -19.3213 -19.3213 -19.3100 -19.3100 -19.2596 -19.2596 -19.2550 -19.2550 -11.4094 -11.4094 -11.3917 -11.3917 -3.8142 -3.8142 -3.5980 -3.5980 -2.7992 -2.7992 -2.6425 -2.6425 -2.3304 -2.3304 -2.1932 -2.1932 2.2308 2.2308 2.3035 2.3035 2.3946 2.3946 2.5530 2.5530 8.6595 8.6595 8.9987 8.9987 10.4029 10.4029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1339 0.2489 ( 5106 PWs) bands (ev): -47.4302 -47.4302 -47.4300 -47.4300 -20.3461 -20.3461 -20.3347 -20.3347 -19.4692 -19.4692 -19.4590 -19.4590 -19.3172 -19.3172 -19.3119 -19.3119 -19.2348 -19.2348 -19.2304 -19.2304 -11.4190 -11.4190 -11.4121 -11.4121 -3.7249 -3.7249 -3.6251 -3.6251 -2.8546 -2.8546 -2.7777 -2.7777 -2.2442 -2.2442 -2.1808 -2.1808 2.2773 2.2773 2.2926 2.2926 2.4634 2.4634 2.5329 2.5329 8.7125 8.7125 8.8254 8.8254 11.0071 11.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2677-0.0000 ( 5115 PWs) bands (ev): -47.4303 -47.4303 -47.4299 -47.4299 -20.2698 -20.2698 -20.2451 -20.2451 -19.4971 -19.4971 -19.4834 -19.4834 -19.3371 -19.3371 -19.3167 -19.3167 -19.2989 -19.2989 -19.2919 -19.2919 -11.4266 -11.4266 -11.4140 -11.4140 -3.6960 -3.6960 -3.5236 -3.5236 -2.7329 -2.7329 -2.6355 -2.6355 -2.3354 -2.3354 -2.3032 -2.3032 2.1349 2.1349 2.1760 2.1760 2.5460 2.5460 2.6755 2.6755 8.4863 8.4863 8.9001 8.9001 11.1294 11.1294 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 0.9999 0.9999 0.5144 0.5144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2677 0.1244 ( 5116 PWs) bands (ev): -47.4302 -47.4302 -47.4300 -47.4300 -20.2838 -20.2838 -20.2645 -20.2645 -19.4906 -19.4906 -19.4791 -19.4791 -19.3313 -19.3313 -19.3192 -19.3192 -19.2833 -19.2833 -19.2786 -19.2786 -11.4344 -11.4344 -11.4241 -11.4241 -3.6825 -3.6825 -3.5251 -3.5251 -2.7123 -2.7123 -2.6477 -2.6477 -2.4211 -2.4211 -2.2704 -2.2704 2.1666 2.1666 2.2119 2.2119 2.5681 2.5681 2.6778 2.6778 8.4997 8.4997 8.8260 8.8260 11.1893 11.1893 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 0.9996 0.9996 0.4724 0.4724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2677 0.2489 ( 5110 PWs) bands (ev): -47.4301 -47.4301 -47.4300 -47.4300 -20.3032 -20.3032 -20.2961 -20.2961 -19.4817 -19.4817 -19.4742 -19.4742 -19.3260 -19.3260 -19.3212 -19.3212 -19.2574 -19.2574 -19.2545 -19.2545 -11.4458 -11.4458 -11.4418 -11.4418 -3.6300 -3.6300 -3.5593 -3.5593 -2.6992 -2.6992 -2.6810 -2.6810 -2.4176 -2.4176 -2.3233 -2.3233 2.2313 2.2313 2.2541 2.2541 2.6215 2.6215 2.6662 2.6662 8.5547 8.5547 8.6742 8.6742 11.4027 11.4027 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 0.9826 0.9826 0.6774 0.6774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4016 0.0000 ( 5132 PWs) bands (ev): -47.4301 -47.4301 -47.4301 -47.4301 -20.2337 -20.2337 -20.2337 -20.2337 -19.5075 -19.5075 -19.4943 -19.4943 -19.3455 -19.3455 -19.3272 -19.3272 -19.3042 -19.3042 -19.2998 -19.2998 -11.4354 -11.4354 -11.4340 -11.4340 -3.5421 -3.5421 -3.5419 -3.5419 -2.7269 -2.7269 -2.7156 -2.7156 -2.3242 -2.3242 -2.3101 -2.3101 2.0911 2.0911 2.1009 2.1009 2.6953 2.6953 2.7065 2.7065 8.6217 8.6217 8.6283 8.6283 12.0942 12.0978 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 0.1980 0.1980 0.0981 0.0981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4016 0.1244 ( 5128 PWs) bands (ev): -47.4301 -47.4301 -47.4301 -47.4301 -20.2512 -20.2512 -20.2512 -20.2512 -19.4996 -19.4996 -19.4898 -19.4898 -19.3378 -19.3378 -19.3278 -19.3278 -19.2895 -19.2895 -19.2892 -19.2892 -11.4440 -11.4440 -11.4429 -11.4429 -3.5436 -3.5436 -3.5434 -3.5434 -2.6922 -2.6922 -2.6807 -2.6807 -2.3773 -2.3773 -2.3635 -2.3635 2.1372 2.1372 2.1455 2.1455 2.7069 2.7069 2.7163 2.7163 8.5970 8.5970 8.6024 8.6024 11.8306 11.8329 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 0.0952 0.0952 0.0501 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4016 0.2489 ( 5112 PWs) bands (ev): -47.4301 -47.4301 -47.4301 -47.4301 -20.2778 -20.2778 -20.2778 -20.2778 -19.4885 -19.4885 -19.4853 -19.4853 -19.3308 -19.3308 -19.3287 -19.3287 -19.2662 -19.2662 -19.2649 -19.2649 -11.4580 -11.4580 -11.4575 -11.4575 -3.5433 -3.5433 -3.5431 -3.5431 -2.6143 -2.6143 -2.6036 -2.6036 -2.4851 -2.4851 -2.4735 -2.4735 2.2122 2.2122 2.2157 2.2157 2.7273 2.7273 2.7311 2.7311 8.5579 8.5579 8.5599 8.5599 11.5509 11.5516 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 0.0231 0.0231 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5092 PWs) bands (ev): -47.4298 -47.4298 -47.4298 -47.4298 -20.3294 -20.3294 -20.3294 -20.3294 -19.4649 -19.4649 -19.4649 -19.4649 -19.3118 -19.3118 -19.3118 -19.3118 -19.2492 -19.2492 -19.2492 -19.2492 -11.3734 -11.3734 -11.3734 -11.3734 -3.7795 -3.7795 -3.7795 -3.7795 -2.7322 -2.7322 -2.7322 -2.7322 -2.2789 -2.2789 -2.2789 -2.2789 2.3077 2.3077 2.3077 2.3077 2.3467 2.3467 2.3467 2.3467 9.0596 9.0596 9.0596 9.0596 10.6310 10.6310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1244 ( 5102 PWs) bands (ev): -47.4298 -47.4298 -47.4298 -47.4298 -20.3445 -20.3445 -20.3433 -20.3433 -19.4648 -19.4648 -19.4572 -19.4572 -19.3127 -19.3127 -19.3091 -19.3091 -19.2361 -19.2361 -19.2333 -19.2333 -11.3830 -11.3830 -11.3830 -11.3830 -3.7386 -3.7386 -3.7379 -3.7379 -2.8441 -2.8441 -2.8374 -2.8374 -2.2220 -2.2220 -2.2141 -2.2141 2.2686 2.2686 2.2778 2.2778 2.3902 2.3902 2.4013 2.4013 9.0552 9.0552 9.0612 9.0612 10.8211 10.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2489 ( 5078 PWs) bands (ev): -47.4298 -47.4298 -47.4298 -47.4298 -20.3671 -20.3671 -20.3653 -20.3653 -19.4614 -19.4614 -19.4503 -19.4503 -19.3121 -19.3121 -19.3076 -19.3076 -19.2128 -19.2128 -19.2080 -19.2080 -11.3985 -11.3985 -11.3985 -11.3985 -3.6557 -3.6557 -3.6547 -3.6547 -3.0073 -3.0073 -2.9990 -2.9990 -2.1539 -2.1539 -2.1439 -2.1439 2.2361 2.2361 2.2442 2.2442 2.4472 2.4472 2.4583 2.4583 9.0528 9.0528 9.0621 9.0621 11.2710 11.2715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1339 0.0000 ( 5096 PWs) bands (ev): -47.4298 -47.4298 -47.4298 -47.4298 -20.3021 -20.3021 -20.3020 -20.3020 -19.4745 -19.4745 -19.4693 -19.4693 -19.3139 -19.3139 -19.3124 -19.3124 -19.2755 -19.2755 -19.2712 -19.2712 -11.3841 -11.3841 -11.3833 -11.3833 -3.7234 -3.7234 -3.7229 -3.7229 -2.7369 -2.7369 -2.7334 -2.7334 -2.2975 -2.2975 -2.2923 -2.2923 2.2134 2.2134 2.2253 2.2253 2.4353 2.4353 2.4479 2.4479 8.9562 8.9562 8.9605 8.9605 10.9868 10.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1339 0.1244 ( 5110 PWs) bands (ev): -47.4298 -47.4298 -47.4298 -47.4298 -20.3178 -20.3178 -20.3166 -20.3166 -19.4721 -19.4721 -19.4634 -19.4634 -19.3162 -19.3162 -19.3104 -19.3104 -19.2608 -19.2608 -19.2541 -19.2541 -11.3936 -11.3936 -11.3924 -11.3924 -3.7356 -3.7356 -3.6490 -3.6490 -2.8296 -2.8296 -2.7953 -2.7953 -2.3058 -2.3058 -2.2113 -2.2113 2.2134 2.2134 2.2301 2.2301 2.4429 2.4429 2.4887 2.4887 8.9169 8.9169 8.9577 8.9577 11.1606 11.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1339 0.2489 ( 5096 PWs) bands (ev): -47.4298 -47.4298 -47.4298 -47.4298 -20.3414 -20.3414 -20.3397 -20.3397 -19.4679 -19.4679 -19.4570 -19.4570 -19.3163 -19.3163 -19.3109 -19.3109 -19.2335 -19.2335 -19.2288 -19.2288 -11.4084 -11.4084 -11.4077 -11.4077 -3.6696 -3.6696 -3.6065 -3.6065 -2.9461 -2.9461 -2.9087 -2.9087 -2.2403 -2.2403 -2.1876 -2.1876 2.2170 2.2170 2.2304 2.2304 2.4949 2.4949 2.5198 2.5198 8.8937 8.8937 8.9198 8.9198 11.6058 11.6059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2677 0.0000 ( 5122 PWs) bands (ev): -47.4298 -47.4298 -47.4298 -47.4298 -20.2414 -20.2414 -20.2413 -20.2413 -19.4993 -19.4993 -19.4885 -19.4885 -19.3325 -19.3325 -19.3198 -19.3198 -19.3102 -19.3102 -19.3091 -19.3091 -11.4048 -11.4048 -11.4034 -11.4034 -3.5909 -3.5909 -3.5904 -3.5904 -2.7771 -2.7771 -2.7689 -2.7689 -2.3213 -2.3213 -2.3103 -2.3103 2.0676 2.0676 2.0770 2.0770 2.6066 2.6066 2.6171 2.6171 8.8371 8.8371 8.8436 8.8436 11.7962 11.7973 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 0.9941 0.9941 0.9872 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2677 0.1244 ( 5110 PWs) bands (ev): -47.4298 -47.4298 -47.4298 -47.4298 -20.2589 -20.2589 -20.2578 -20.2578 -19.4935 -19.4935 -19.4834 -19.4834 -19.3306 -19.3306 -19.3214 -19.3214 -19.2975 -19.2975 -19.2888 -19.2888 -11.4136 -11.4136 -11.4120 -11.4120 -3.6331 -3.6331 -3.5406 -3.5406 -2.7750 -2.7750 -2.7653 -2.7653 -2.4047 -2.4047 -2.2744 -2.2744 2.0891 2.0891 2.1252 2.1252 2.6144 2.6144 2.6400 2.6400 8.7607 8.7607 8.8053 8.8053 11.9126 11.9127 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 0.9895 0.9895 0.9351 0.9351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2677 0.2489 ( 5096 PWs) bands (ev): -47.4297 -47.4297 -47.4297 -47.4297 -20.2849 -20.2849 -20.2837 -20.2837 -19.4859 -19.4859 -19.4775 -19.4775 -19.3294 -19.3294 -19.3235 -19.3235 -19.2674 -19.2674 -19.2637 -19.2637 -11.4273 -11.4273 -11.4265 -11.4265 -3.6124 -3.6124 -3.5545 -3.5545 -2.7767 -2.7767 -2.7689 -2.7689 -2.4089 -2.4089 -2.3261 -2.3261 2.1514 2.1514 2.1735 2.1735 2.6457 2.6457 2.6605 2.6605 8.6804 8.6804 8.7079 8.7079 12.0791 12.0811 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 0.9048 0.9048 0.7614 0.7614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4016 0.0000 ( 5120 PWs) bands (ev): -47.4297 -47.4297 -47.4297 -47.4297 -20.2070 -20.2070 -20.2069 -20.2069 -19.5179 -19.5179 -19.5048 -19.5048 -19.3526 -19.3526 -19.3376 -19.3376 -19.3133 -19.3133 -19.3121 -19.3121 -11.4149 -11.4149 -11.4134 -11.4134 -3.5077 -3.5077 -3.5077 -3.5077 -2.8228 -2.8228 -2.8122 -2.8122 -2.3241 -2.3241 -2.3108 -2.3108 1.9951 1.9951 2.0038 2.0038 2.6967 2.6967 2.7069 2.7069 8.8040 8.8040 8.8115 8.8115 12.3073 12.3082 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 0.1826 0.1826 0.0956 0.0956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4016 0.1244 ( 5108 PWs) bands (ev): -47.4297 -47.4297 -47.4297 -47.4297 -20.2253 -20.2253 -20.2253 -20.2253 -19.5095 -19.5095 -19.4997 -19.4997 -19.3442 -19.3442 -19.3365 -19.3365 -19.3022 -19.3022 -19.2996 -19.2996 -11.4232 -11.4232 -11.4220 -11.4220 -3.5237 -3.5237 -3.5236 -3.5236 -2.7756 -2.7756 -2.7654 -2.7654 -2.3756 -2.3756 -2.3630 -2.3630 2.0447 2.0447 2.0522 2.0522 2.7101 2.7101 2.7187 2.7187 8.7304 8.7304 8.7362 8.7362 12.1313 12.1316 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 0.0768 0.0768 0.0425 0.0425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4016 0.2489 ( 5108 PWs) bands (ev): -47.4297 -47.4297 -47.4297 -47.4297 -20.2531 -20.2531 -20.2530 -20.2530 -19.4978 -19.4978 -19.4946 -19.4946 -19.3376 -19.3376 -19.3363 -19.3363 -19.2781 -19.2781 -19.2760 -19.2760 -11.4365 -11.4365 -11.4361 -11.4361 -3.5444 -3.5444 -3.5443 -3.5443 -2.6857 -2.6857 -2.6786 -2.6786 -2.4736 -2.4736 -2.4654 -2.4654 2.1251 2.1251 2.1282 2.1282 2.7337 2.7337 2.7372 2.7372 8.6154 8.6154 8.6175 8.6175 11.9338 11.9339 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 0.0145 0.0145 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.6763 ev ! total energy = -324.02420187 Ry Harris-Foulkes estimate = -324.02420187 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -208.36565249 Ry hartree contribution = 120.68728277 Ry xc contribution = -59.05688092 Ry ewald contribution = -177.28806145 Ry smearing contrib. (-TS) = -0.00088976 Ry convergence has been achieved in 16 iterations Writing output data file NaO2.save init_run : 2.75s CPU 3.12s WALL ( 1 calls) electrons : 149.54s CPU 153.27s WALL ( 1 calls) Called by init_run: wfcinit : 2.51s CPU 2.66s WALL ( 1 calls) potinit : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 129.03s CPU 132.28s WALL ( 17 calls) sum_band : 19.91s CPU 20.15s WALL ( 17 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.09s WALL ( 17 calls) newd : 0.35s CPU 0.36s WALL ( 17 calls) mix_rho : 0.07s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.23s WALL ( 2100 calls) cegterg : 126.77s CPU 129.96s WALL ( 1020 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.50s WALL ( 1020 calls) addusdens : 0.18s CPU 0.19s WALL ( 17 calls) Called by *egterg: h_psi : 92.92s CPU 95.33s WALL ( 3980 calls) s_psi : 2.86s CPU 2.90s WALL ( 3980 calls) g_psi : 0.18s CPU 0.19s WALL ( 2900 calls) cdiaghg : 19.97s CPU 19.13s WALL ( 3860 calls) cegterg:over : 5.07s CPU 4.71s WALL ( 2900 calls) cegterg:upda : 1.43s CPU 2.47s WALL ( 2900 calls) cegterg:last : 0.79s CPU 1.17s WALL ( 1020 calls) Called by h_psi: h_psi:vloc : 88.08s CPU 89.46s WALL ( 3980 calls) h_psi:vnl : 4.77s CPU 5.70s WALL ( 3980 calls) add_vuspsi : 1.44s CPU 2.29s WALL ( 3980 calls) General routines calbec : 4.66s CPU 4.56s WALL ( 5000 calls) fft : 0.22s CPU 0.27s WALL ( 521 calls) ffts : 0.05s CPU 0.05s WALL ( 136 calls) fftw : 104.60s CPU 103.73s WALL ( 639648 calls) interpolate : 0.09s CPU 0.10s WALL ( 136 calls) Parallel routines fft_scatter : 93.66s CPU 73.01s WALL ( 640305 calls) PWSCF : 2m37.18s CPU 2m43.61s WALL This run was terminated on: 16:31:19 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=