Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 5: 9 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized 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 91 57 16 3505 1666 254 Max 92 58 17 3511 1690 256 Sum 3307 2053 583 126309 60375 9185 bravais-lattice index = 14 lattice parameter (alat) = 11.1710 a.u. unit-cell volume = 985.7240 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 11.170950 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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) Fe 8.00 55.84500 Fe( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 126309 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 60375 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 426, 120) NL pseudopotentials 0.90 Mb ( 213, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3511) G-vector shells 0.01 Mb ( 735) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 426, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.01 Mb ( 276, 2, 120) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 99.99600, renormalised to 100.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 total cpu time spent up to now is 12.9 secs total energy = -753.45187678 Ry Harris-Foulkes estimate = -758.47777255 Ry estimated scf accuracy < 6.41057473 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 3.1 total cpu time spent up to now is 24.6 secs total energy = -749.12695393 Ry Harris-Foulkes estimate = -771.99348868 Ry estimated scf accuracy < 93.03441299 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 3.8 total cpu time spent up to now is 36.5 secs total energy = -757.62409683 Ry Harris-Foulkes estimate = -758.11376719 Ry estimated scf accuracy < 1.67046534 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 2.1 total cpu time spent up to now is 44.0 secs total energy = -757.64133860 Ry Harris-Foulkes estimate = -757.81603334 Ry estimated scf accuracy < 4.31908509 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 1.0 total cpu time spent up to now is 50.8 secs total energy = -757.71605279 Ry Harris-Foulkes estimate = -757.78468625 Ry estimated scf accuracy < 0.91267012 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 57.5 secs total energy = -757.73823961 Ry Harris-Foulkes estimate = -757.75438243 Ry estimated scf accuracy < 0.05839089 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 4.0 total cpu time spent up to now is 70.5 secs total energy = -757.78361474 Ry Harris-Foulkes estimate = -757.79986857 Ry estimated scf accuracy < 0.12007247 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 77.2 secs total energy = -757.77330583 Ry Harris-Foulkes estimate = -757.78526630 Ry estimated scf accuracy < 0.04709277 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-05, avg # of iterations = 3.2 total cpu time spent up to now is 86.6 secs total energy = -757.77810745 Ry Harris-Foulkes estimate = -757.77927942 Ry estimated scf accuracy < 0.00412883 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-06, avg # of iterations = 4.0 total cpu time spent up to now is 99.0 secs total energy = -757.77914806 Ry Harris-Foulkes estimate = -757.78004510 Ry estimated scf accuracy < 0.00204957 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 2.4 total cpu time spent up to now is 106.5 secs total energy = -757.77926179 Ry Harris-Foulkes estimate = -757.77930581 Ry estimated scf accuracy < 0.00021581 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 4.1 total cpu time spent up to now is 119.0 secs total energy = -757.77949767 Ry Harris-Foulkes estimate = -757.77950537 Ry estimated scf accuracy < 0.00006152 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-08, avg # of iterations = 1.3 total cpu time spent up to now is 125.9 secs total energy = -757.77949093 Ry Harris-Foulkes estimate = -757.77949975 Ry estimated scf accuracy < 0.00002363 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 3.0 total cpu time spent up to now is 134.6 secs total energy = -757.77949374 Ry Harris-Foulkes estimate = -757.77949412 Ry estimated scf accuracy < 0.00000264 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 3.8 total cpu time spent up to now is 143.8 secs total energy = -757.77949391 Ry Harris-Foulkes estimate = -757.77949436 Ry estimated scf accuracy < 0.00000958 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 1.6 total cpu time spent up to now is 150.9 secs total energy = -757.77949416 Ry Harris-Foulkes estimate = -757.77949418 Ry estimated scf accuracy < 0.00000125 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.4 total cpu time spent up to now is 157.8 secs total energy = -757.77949418 Ry Harris-Foulkes estimate = -757.77949420 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-11, avg # of iterations = 4.5 total cpu time spent up to now is 171.9 secs total energy = -757.77949423 Ry Harris-Foulkes estimate = -757.77949424 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 1.6 total cpu time spent up to now is 179.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -65.0659 -65.0659 -65.0656 -65.0656 -32.0406 -32.0406 -32.0385 -32.0385 -31.7558 -31.7558 -31.7558 -31.7558 -31.7537 -31.7537 -31.7537 -31.7537 -11.2227 -11.2227 -10.0815 -10.0815 -10.0282 -10.0282 -10.0264 -10.0264 -10.0264 -10.0264 -9.9313 -9.9313 -9.9294 -9.9294 -9.9294 -9.9294 1.1077 1.1077 1.6734 1.6734 1.6738 1.6738 1.6738 1.6738 2.1756 2.1756 2.7090 2.7090 2.7090 2.7090 3.8296 3.8296 3.8327 3.8327 3.8327 3.8327 3.9790 3.9790 3.9790 3.9790 4.1878 4.1878 4.1878 4.1878 4.1901 4.1901 4.4805 4.4805 4.4805 4.4805 4.4965 4.4965 5.0435 5.0435 5.0688 5.0688 5.0688 5.0688 5.8874 5.8874 5.9270 5.9270 5.9270 5.9270 6.5339 6.5339 6.5339 6.5339 6.8088 6.8088 7.1422 7.1422 7.1422 7.1422 7.2137 7.2137 7.6887 7.6887 7.6887 7.6887 7.7064 7.7064 7.8625 7.8625 7.9354 7.9354 7.9354 7.9354 9.1766 9.1766 9.1766 9.1766 9.3729 9.3729 9.3729 9.3729 9.3903 9.3903 9.4165 9.4165 9.4165 9.4165 9.4328 9.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1584 0.1584 0.0009 0.0009 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 7573 PWs) bands (ev): -65.0659 -65.0659 -65.0656 -65.0656 -32.0403 -32.0403 -32.0387 -32.0387 -31.7558 -31.7558 -31.7555 -31.7555 -31.7539 -31.7539 -31.7536 -31.7536 -11.1241 -11.1241 -10.1736 -10.1736 -10.0675 -10.0675 -10.0248 -10.0248 -10.0230 -10.0230 -9.9366 -9.9366 -9.9358 -9.9358 -9.9298 -9.9298 1.3075 1.3075 1.8453 1.8453 1.8455 1.8455 1.9432 1.9432 2.2267 2.2267 2.7318 2.7318 2.7323 2.7323 3.6872 3.6872 3.8047 3.8047 3.8053 3.8053 3.9459 3.9459 3.9502 3.9502 4.0932 4.0932 4.0967 4.0967 4.1017 4.1017 4.2692 4.2692 4.4763 4.4763 4.4920 4.4920 4.8942 4.8942 4.9152 4.9152 5.1892 5.1892 5.3031 5.3031 5.7762 5.7762 5.7974 5.7974 6.7363 6.7363 6.7397 6.7397 6.9222 6.9222 7.2083 7.2083 7.2242 7.2242 7.2907 7.2907 7.6709 7.6709 7.6835 7.6835 7.6989 7.6989 7.8355 7.8355 7.8965 7.8965 7.9244 7.9244 9.1378 9.1378 9.1391 9.1391 9.2753 9.2753 9.2878 9.2878 9.3000 9.3000 9.3274 9.3274 9.3407 9.3407 9.3628 9.3628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5774 0.5774 0.0152 0.0152 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 7540 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0400 -32.0400 -32.0390 -32.0390 -31.7559 -31.7559 -31.7551 -31.7551 -31.7543 -31.7543 -31.7535 -31.7535 -10.8583 -10.8583 -10.4835 -10.4835 -10.0719 -10.0719 -10.0193 -10.0193 -10.0162 -10.0162 -9.9474 -9.9474 -9.9469 -9.9469 -9.9352 -9.9352 1.7590 1.7590 2.2571 2.2571 2.2601 2.2601 2.2606 2.2606 2.6089 2.6089 2.7519 2.7519 2.7520 2.7520 3.4117 3.4117 3.4481 3.4481 3.4505 3.4505 3.9074 3.9074 3.9105 3.9105 3.9836 3.9836 3.9922 3.9922 4.0743 4.0743 4.0774 4.0774 4.1579 4.1579 4.4075 4.4075 4.4145 4.4145 4.8303 4.8303 4.8455 4.8455 5.3691 5.3691 5.6193 5.6193 5.6367 5.6367 6.9298 6.9298 6.9305 6.9305 7.0500 7.0500 7.3852 7.3852 7.3957 7.3957 7.4379 7.4379 7.5931 7.5931 7.6259 7.6259 7.6865 7.6865 7.7462 7.7462 7.8572 7.8572 7.9118 7.9118 9.0721 9.0721 9.0791 9.0791 9.1209 9.1209 9.1277 9.1277 9.1418 9.1418 9.2226 9.2226 9.2340 9.2340 9.2600 9.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.2170 0.2170 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 7573 PWs) bands (ev): -65.0659 -65.0659 -65.0656 -65.0656 -32.0403 -32.0403 -32.0387 -32.0387 -31.7558 -31.7558 -31.7555 -31.7555 -31.7539 -31.7539 -31.7536 -31.7536 -11.1241 -11.1241 -10.1736 -10.1736 -10.0674 -10.0674 -10.0248 -10.0248 -10.0231 -10.0231 -9.9366 -9.9366 -9.9358 -9.9358 -9.9298 -9.9298 1.3075 1.3075 1.8453 1.8453 1.8455 1.8455 1.9432 1.9432 2.2267 2.2267 2.7318 2.7318 2.7323 2.7323 3.6872 3.6872 3.8047 3.8047 3.8053 3.8053 3.9459 3.9459 3.9502 3.9502 4.0932 4.0932 4.0967 4.0967 4.1017 4.1017 4.2693 4.2693 4.4762 4.4762 4.4920 4.4920 4.8942 4.8942 4.9152 4.9152 5.1892 5.1892 5.3031 5.3031 5.7762 5.7762 5.7974 5.7974 6.7363 6.7363 6.7397 6.7397 6.9222 6.9222 7.2083 7.2083 7.2242 7.2242 7.2907 7.2907 7.6709 7.6709 7.6835 7.6835 7.6989 7.6989 7.8355 7.8355 7.8965 7.8965 7.9244 7.9244 9.1378 9.1378 9.1391 9.1391 9.2753 9.2753 9.2878 9.2878 9.3000 9.3000 9.3274 9.3274 9.3407 9.3407 9.3628 9.3628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5774 0.5774 0.0152 0.0152 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 7575 PWs) bands (ev): -65.0659 -65.0659 -65.0656 -65.0656 -32.0403 -32.0403 -32.0387 -32.0387 -31.7557 -31.7557 -31.7557 -31.7557 -31.7538 -31.7538 -31.7538 -31.7538 -11.0925 -11.0925 -10.1135 -10.1135 -10.0651 -10.0651 -10.0632 -10.0632 -10.0631 -10.0631 -10.0358 -10.0358 -9.8983 -9.8983 -9.8970 -9.8970 1.3732 1.3732 1.8977 1.8977 1.9530 1.9530 1.9531 1.9531 2.2593 2.2593 2.6963 2.6963 2.8368 2.8368 3.7123 3.7123 3.7128 3.7128 3.7138 3.7138 3.9320 3.9320 4.0116 4.0116 4.0217 4.0217 4.0222 4.0222 4.2088 4.2088 4.2820 4.2820 4.4951 4.4951 4.5094 4.5094 4.6316 4.6316 5.0545 5.0545 5.0704 5.0704 5.2500 5.2500 5.6782 5.6782 5.7039 5.7039 6.6938 6.6938 6.8451 6.8451 7.0302 7.0302 7.1203 7.1203 7.3031 7.3031 7.3523 7.3523 7.6454 7.6454 7.7004 7.7004 7.7199 7.7199 7.8241 7.8241 7.8994 7.8994 7.9167 7.9167 9.0181 9.0181 9.1420 9.1420 9.1860 9.1860 9.2059 9.2059 9.2110 9.2110 9.3735 9.3735 9.3749 9.3749 9.3791 9.3791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7592 0.7592 0.0123 0.0123 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 7526 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0400 -32.0400 -32.0390 -32.0390 -31.7559 -31.7559 -31.7552 -31.7552 -31.7541 -31.7541 -31.7535 -31.7535 -10.8850 -10.8850 -10.3249 -10.3249 -10.1523 -10.1523 -10.0984 -10.0984 -10.0733 -10.0733 -9.9688 -9.9688 -9.8923 -9.8923 -9.8893 -9.8893 1.7465 1.7465 2.1870 2.1870 2.3058 2.3058 2.3501 2.3501 2.4578 2.4578 2.7601 2.7601 2.9286 2.9286 3.3138 3.3138 3.4785 3.4785 3.4972 3.4972 3.9258 3.9258 3.9849 3.9849 3.9925 3.9925 4.0380 4.0380 4.1144 4.1144 4.1290 4.1290 4.2062 4.2062 4.3976 4.3976 4.4807 4.4807 4.6290 4.6290 5.0304 5.0304 5.1647 5.1647 5.3701 5.3701 5.5457 5.5457 6.8845 6.8845 7.0469 7.0469 7.1498 7.1498 7.2334 7.2334 7.4375 7.4375 7.4713 7.4713 7.5727 7.5727 7.6901 7.6901 7.7380 7.7380 7.8034 7.8034 7.8615 7.8615 7.9031 7.9031 8.9240 8.9240 8.9515 8.9515 9.0394 9.0394 9.0453 9.0453 9.1621 9.1621 9.2712 9.2712 9.2771 9.2771 9.3060 9.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9353 0.9353 0.1682 0.1682 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 7564 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0399 -32.0399 -32.0391 -32.0391 -31.7560 -31.7560 -31.7549 -31.7549 -31.7546 -31.7546 -31.7534 -31.7534 -10.6872 -10.6872 -10.5398 -10.5398 -10.2187 -10.2187 -10.0839 -10.0839 -10.0470 -10.0470 -9.9198 -9.9198 -9.9164 -9.9164 -9.8924 -9.8924 2.0129 2.0129 2.2925 2.2925 2.4880 2.4880 2.5876 2.5876 2.6134 2.6134 2.7417 2.7417 2.9615 2.9615 3.1164 3.1164 3.4117 3.4117 3.4237 3.4237 3.4730 3.4730 3.9106 3.9106 3.9764 3.9764 3.9862 3.9862 4.0961 4.0961 4.1441 4.1441 4.2469 4.2469 4.3003 4.3003 4.3816 4.3816 4.7550 4.7550 4.7786 4.7786 5.2250 5.2250 5.2345 5.2345 5.5326 5.5326 6.9801 6.9801 7.1147 7.1147 7.1847 7.1847 7.3481 7.3481 7.3782 7.3782 7.5365 7.5365 7.5984 7.5984 7.6304 7.6304 7.7522 7.7522 7.7795 7.7795 7.8482 7.8482 7.8943 7.8943 8.9427 8.9427 9.0257 9.0257 9.0303 9.0303 9.0429 9.0429 9.1166 9.1166 9.1261 9.1261 9.1821 9.1821 9.2174 9.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9882 0.9882 0.3506 0.3506 0.0178 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 7554 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0401 -32.0401 -32.0389 -32.0389 -31.7559 -31.7559 -31.7553 -31.7553 -31.7541 -31.7541 -31.7535 -31.7535 -10.9703 -10.9703 -10.2359 -10.2359 -10.2181 -10.2181 -10.0505 -10.0505 -9.9948 -9.9948 -9.9685 -9.9685 -9.9405 -9.9405 -9.8843 -9.8843 1.5993 1.5993 2.0701 2.0701 2.2127 2.2127 2.2341 2.2341 2.3185 2.3185 2.7140 2.7140 2.8563 2.8563 3.3995 3.3995 3.5572 3.5572 3.6269 3.6269 3.9173 3.9173 3.9733 3.9733 4.0357 4.0357 4.1011 4.1011 4.1161 4.1161 4.1322 4.1322 4.3605 4.3605 4.4261 4.4261 4.5386 4.5386 4.8811 4.8811 5.0386 5.0386 5.1439 5.1439 5.4473 5.4473 5.6505 5.6505 6.8974 6.8974 6.9808 6.9808 7.0473 7.0473 7.2124 7.2124 7.3523 7.3523 7.4236 7.4236 7.6024 7.6024 7.6630 7.6630 7.7372 7.7372 7.8172 7.8172 7.8667 7.8667 7.8981 7.8981 9.0713 9.0713 9.0928 9.0928 9.1308 9.1308 9.1561 9.1561 9.2123 9.2123 9.2283 9.2283 9.2466 9.2466 9.2676 9.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8398 0.8398 0.1211 0.1211 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 7540 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0400 -32.0400 -32.0390 -32.0390 -31.7559 -31.7559 -31.7551 -31.7551 -31.7543 -31.7543 -31.7535 -31.7535 -10.8583 -10.8583 -10.4835 -10.4835 -10.0719 -10.0719 -10.0193 -10.0193 -10.0162 -10.0162 -9.9474 -9.9474 -9.9469 -9.9469 -9.9352 -9.9352 1.7590 1.7590 2.2571 2.2571 2.2601 2.2601 2.2606 2.2606 2.6089 2.6089 2.7519 2.7519 2.7520 2.7520 3.4117 3.4117 3.4481 3.4481 3.4505 3.4505 3.9074 3.9074 3.9105 3.9105 3.9837 3.9837 3.9922 3.9922 4.0743 4.0743 4.0774 4.0774 4.1579 4.1579 4.4075 4.4075 4.4145 4.4145 4.8303 4.8303 4.8455 4.8455 5.3691 5.3691 5.6193 5.6193 5.6367 5.6367 6.9298 6.9298 6.9305 6.9305 7.0500 7.0500 7.3852 7.3852 7.3957 7.3957 7.4379 7.4379 7.5931 7.5931 7.6259 7.6259 7.6865 7.6865 7.7462 7.7462 7.8572 7.8572 7.9118 7.9118 9.0721 9.0721 9.0791 9.0791 9.1209 9.1209 9.1277 9.1277 9.1418 9.1418 9.2226 9.2226 9.2340 9.2340 9.2599 9.2599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.2170 0.2170 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 7526 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0400 -32.0400 -32.0390 -32.0390 -31.7559 -31.7559 -31.7552 -31.7552 -31.7541 -31.7541 -31.7535 -31.7535 -10.8850 -10.8850 -10.3249 -10.3249 -10.1523 -10.1523 -10.0984 -10.0984 -10.0733 -10.0733 -9.9688 -9.9688 -9.8923 -9.8923 -9.8893 -9.8893 1.7465 1.7465 2.1870 2.1870 2.3058 2.3058 2.3501 2.3501 2.4578 2.4578 2.7601 2.7601 2.9286 2.9286 3.3138 3.3138 3.4785 3.4785 3.4972 3.4972 3.9258 3.9258 3.9849 3.9849 3.9926 3.9926 4.0380 4.0380 4.1144 4.1144 4.1290 4.1290 4.2062 4.2062 4.3976 4.3976 4.4807 4.4807 4.6290 4.6290 5.0304 5.0304 5.1647 5.1647 5.3701 5.3701 5.5458 5.5458 6.8845 6.8845 7.0469 7.0469 7.1498 7.1498 7.2334 7.2334 7.4375 7.4375 7.4713 7.4713 7.5727 7.5727 7.6901 7.6901 7.7381 7.7381 7.8034 7.8034 7.8615 7.8615 7.9031 7.9031 8.9240 8.9240 8.9515 8.9515 9.0394 9.0394 9.0453 9.0453 9.1621 9.1621 9.2712 9.2712 9.2771 9.2771 9.3060 9.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9353 0.9353 0.1682 0.1682 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 7528 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0398 -32.0398 -32.0392 -32.0392 -31.7556 -31.7556 -31.7556 -31.7556 -31.7538 -31.7538 -31.7538 -31.7538 -10.7536 -10.7536 -10.3470 -10.3470 -10.1482 -10.1482 -10.1296 -10.1296 -10.1079 -10.1079 -10.1073 -10.1073 -9.8605 -9.8605 -9.8599 -9.8599 1.9561 1.9561 2.2261 2.2261 2.5205 2.5205 2.5208 2.5208 2.5479 2.5479 2.9951 2.9951 3.0535 3.0535 3.2194 3.2194 3.5365 3.5365 3.5400 3.5400 3.8067 3.8067 3.8095 3.8095 3.9165 3.9165 3.9209 3.9209 4.0308 4.0308 4.1925 4.1925 4.2216 4.2216 4.2800 4.2800 4.2847 4.2847 4.3328 4.3328 4.9528 4.9528 4.9621 4.9621 5.4168 5.4168 5.4293 5.4293 6.8469 6.8469 7.0070 7.0070 7.2548 7.2548 7.4673 7.4673 7.5068 7.5068 7.5253 7.5253 7.5265 7.5265 7.7297 7.7297 7.8002 7.8002 7.8137 7.8137 7.8847 7.8847 7.9052 7.9052 8.6409 8.6409 8.6798 8.6798 8.8450 8.8450 8.8460 8.8460 9.2151 9.2151 9.2796 9.2796 9.3496 9.3496 9.3506 9.3506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9483 0.9483 0.8720 0.8720 0.0356 0.0356 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 7528 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0396 -32.0396 -32.0394 -32.0394 -31.7559 -31.7559 -31.7551 -31.7551 -31.7543 -31.7543 -31.7535 -31.7535 -10.5146 -10.5146 -10.5038 -10.5038 -10.3799 -10.3799 -10.1317 -10.1317 -10.0971 -10.0971 -9.9585 -9.9585 -9.8714 -9.8714 -9.8697 -9.8697 2.2231 2.2231 2.2812 2.2812 2.6004 2.6004 2.6476 2.6476 2.7615 2.7615 2.8622 2.8622 3.0861 3.0861 3.2154 3.2154 3.2776 3.2776 3.4236 3.4236 3.5058 3.5058 3.8371 3.8371 3.8429 3.8429 4.0107 4.0107 4.0865 4.0865 4.1212 4.1212 4.1546 4.1546 4.1590 4.1590 4.4333 4.4333 4.5149 4.5149 4.7866 4.7866 5.0450 5.0450 5.0919 5.0919 5.4301 5.4301 6.9598 6.9598 7.0924 7.0924 7.3513 7.3513 7.3571 7.3571 7.4220 7.4220 7.5750 7.5750 7.6352 7.6352 7.6938 7.6938 7.8058 7.8058 7.8385 7.8385 7.8768 7.8768 7.8827 7.8827 8.6954 8.6954 8.7035 8.7035 8.8355 8.8355 8.8500 8.8500 9.1785 9.1785 9.2176 9.2176 9.2569 9.2569 9.2911 9.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9237 0.9237 0.5236 0.5236 0.0615 0.0615 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 7564 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0399 -32.0399 -32.0391 -32.0391 -31.7560 -31.7560 -31.7549 -31.7549 -31.7546 -31.7546 -31.7534 -31.7534 -10.6872 -10.6872 -10.5398 -10.5398 -10.2187 -10.2187 -10.0839 -10.0839 -10.0470 -10.0470 -9.9198 -9.9198 -9.9164 -9.9164 -9.8924 -9.8924 2.0129 2.0129 2.2925 2.2925 2.4880 2.4880 2.5876 2.5876 2.6134 2.6134 2.7417 2.7417 2.9615 2.9615 3.1164 3.1164 3.4117 3.4117 3.4237 3.4237 3.4730 3.4730 3.9106 3.9106 3.9764 3.9764 3.9862 3.9862 4.0961 4.0961 4.1441 4.1441 4.2469 4.2469 4.3003 4.3003 4.3816 4.3816 4.7549 4.7549 4.7786 4.7786 5.2250 5.2250 5.2345 5.2345 5.5326 5.5326 6.9801 6.9801 7.1147 7.1147 7.1847 7.1847 7.3481 7.3481 7.3782 7.3782 7.5365 7.5365 7.5984 7.5984 7.6304 7.6304 7.7522 7.7522 7.7795 7.7795 7.8482 7.8482 7.8943 7.8943 8.9427 8.9427 9.0257 9.0257 9.0303 9.0303 9.0429 9.0429 9.1166 9.1166 9.1261 9.1261 9.1821 9.1821 9.2174 9.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9882 0.9882 0.3506 0.3506 0.0178 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 7526 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0400 -32.0400 -32.0390 -32.0390 -31.7559 -31.7559 -31.7552 -31.7552 -31.7541 -31.7541 -31.7535 -31.7535 -10.8850 -10.8850 -10.3249 -10.3249 -10.1523 -10.1523 -10.0983 -10.0983 -10.0733 -10.0733 -9.9688 -9.9688 -9.8923 -9.8923 -9.8893 -9.8893 1.7465 1.7465 2.1870 2.1870 2.3058 2.3058 2.3501 2.3501 2.4578 2.4578 2.7601 2.7601 2.9286 2.9286 3.3138 3.3138 3.4785 3.4785 3.4972 3.4972 3.9258 3.9258 3.9849 3.9849 3.9925 3.9925 4.0380 4.0380 4.1144 4.1144 4.1290 4.1290 4.2062 4.2062 4.3976 4.3976 4.4807 4.4807 4.6290 4.6290 5.0304 5.0304 5.1647 5.1647 5.3701 5.3701 5.5458 5.5458 6.8845 6.8845 7.0469 7.0469 7.1498 7.1498 7.2334 7.2334 7.4375 7.4375 7.4713 7.4713 7.5727 7.5727 7.6901 7.6901 7.7381 7.7381 7.8034 7.8034 7.8615 7.8615 7.9031 7.9031 8.9240 8.9240 8.9515 8.9515 9.0394 9.0394 9.0453 9.0453 9.1621 9.1621 9.2712 9.2712 9.2771 9.2771 9.3060 9.3060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9353 0.9353 0.1682 0.1682 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7554 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0401 -32.0401 -32.0389 -32.0389 -31.7559 -31.7559 -31.7553 -31.7553 -31.7541 -31.7541 -31.7535 -31.7535 -10.9703 -10.9703 -10.2359 -10.2359 -10.2181 -10.2181 -10.0504 -10.0504 -9.9948 -9.9948 -9.9685 -9.9685 -9.9405 -9.9405 -9.8843 -9.8843 1.5993 1.5993 2.0701 2.0701 2.2127 2.2127 2.2341 2.2341 2.3185 2.3185 2.7140 2.7140 2.8563 2.8563 3.3995 3.3995 3.5572 3.5572 3.6269 3.6269 3.9173 3.9173 3.9733 3.9733 4.0357 4.0357 4.1011 4.1011 4.1161 4.1161 4.1322 4.1322 4.3605 4.3605 4.4261 4.4261 4.5386 4.5386 4.8811 4.8811 5.0386 5.0386 5.1439 5.1439 5.4473 5.4473 5.6505 5.6505 6.8974 6.8974 6.9808 6.9808 7.0473 7.0473 7.2124 7.2124 7.3523 7.3523 7.4236 7.4236 7.6024 7.6024 7.6630 7.6630 7.7372 7.7372 7.8172 7.8172 7.8667 7.8667 7.8981 7.8981 9.0713 9.0713 9.0928 9.0928 9.1309 9.1309 9.1561 9.1561 9.2123 9.2123 9.2283 9.2283 9.2466 9.2466 9.2676 9.2676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8399 0.8399 0.1211 0.1211 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 7565 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0398 -32.0398 -32.0393 -32.0393 -31.7560 -31.7560 -31.7550 -31.7550 -31.7545 -31.7545 -31.7535 -31.7535 -10.6559 -10.6559 -10.3548 -10.3548 -10.3362 -10.3362 -10.2724 -10.2724 -9.9714 -9.9714 -9.9475 -9.9475 -9.9028 -9.9028 -9.8776 -9.8776 2.1146 2.1146 2.3951 2.3951 2.4435 2.4435 2.6944 2.6944 2.7582 2.7582 2.8288 2.8288 2.8696 2.8696 3.1206 3.1206 3.3005 3.3005 3.4707 3.4707 3.5311 3.5311 3.8354 3.8354 3.9310 3.9310 4.0104 4.0104 4.0827 4.0827 4.0991 4.0991 4.2079 4.2079 4.3633 4.3633 4.4588 4.4588 4.5114 4.5114 4.9664 4.9664 5.0059 5.0059 5.1987 5.1987 5.2547 5.2547 7.0732 7.0732 7.1452 7.1452 7.1777 7.1777 7.3576 7.3576 7.4008 7.4008 7.5344 7.5344 7.6207 7.6207 7.6965 7.6965 7.7997 7.7997 7.8318 7.8318 7.8513 7.8513 7.8760 7.8760 8.8099 8.8099 8.8178 8.8178 8.9382 8.9382 8.9402 8.9402 9.1601 9.1601 9.1883 9.1883 9.1991 9.1991 9.2306 9.2306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9501 0.9501 0.6431 0.6431 0.2995 0.2995 0.0650 0.0650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 7564 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0399 -32.0399 -32.0391 -32.0391 -31.7560 -31.7560 -31.7549 -31.7549 -31.7546 -31.7546 -31.7534 -31.7534 -10.6872 -10.6872 -10.5398 -10.5398 -10.2187 -10.2187 -10.0839 -10.0839 -10.0470 -10.0470 -9.9198 -9.9198 -9.9164 -9.9164 -9.8924 -9.8924 2.0129 2.0129 2.2925 2.2925 2.4880 2.4880 2.5876 2.5876 2.6134 2.6134 2.7417 2.7417 2.9615 2.9615 3.1164 3.1164 3.4117 3.4117 3.4237 3.4237 3.4730 3.4730 3.9106 3.9106 3.9764 3.9764 3.9862 3.9862 4.0961 4.0961 4.1441 4.1441 4.2469 4.2469 4.3003 4.3003 4.3816 4.3816 4.7549 4.7549 4.7785 4.7785 5.2250 5.2250 5.2345 5.2345 5.5326 5.5326 6.9801 6.9801 7.1147 7.1147 7.1847 7.1847 7.3481 7.3481 7.3782 7.3782 7.5365 7.5365 7.5984 7.5984 7.6304 7.6304 7.7522 7.7522 7.7795 7.7795 7.8482 7.8482 7.8943 7.8943 8.9427 8.9427 9.0257 9.0257 9.0303 9.0303 9.0429 9.0429 9.1166 9.1166 9.1261 9.1261 9.1821 9.1821 9.2174 9.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9882 0.9882 0.3506 0.3506 0.0178 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 7565 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0398 -32.0398 -32.0393 -32.0393 -31.7560 -31.7560 -31.7550 -31.7550 -31.7545 -31.7545 -31.7535 -31.7535 -10.6559 -10.6559 -10.3548 -10.3548 -10.3362 -10.3362 -10.2724 -10.2724 -9.9714 -9.9714 -9.9475 -9.9475 -9.9028 -9.9028 -9.8776 -9.8776 2.1146 2.1146 2.3951 2.3951 2.4435 2.4435 2.6944 2.6944 2.7582 2.7582 2.8288 2.8288 2.8696 2.8696 3.1206 3.1206 3.3005 3.3005 3.4707 3.4707 3.5311 3.5311 3.8354 3.8354 3.9310 3.9310 4.0104 4.0104 4.0827 4.0827 4.0991 4.0991 4.2079 4.2079 4.3633 4.3633 4.4588 4.4588 4.5114 4.5114 4.9664 4.9664 5.0059 5.0059 5.1987 5.1987 5.2547 5.2547 7.0732 7.0732 7.1452 7.1452 7.1777 7.1777 7.3576 7.3576 7.4008 7.4008 7.5344 7.5344 7.6207 7.6207 7.6965 7.6965 7.7997 7.7997 7.8318 7.8318 7.8513 7.8513 7.8760 7.8760 8.8099 8.8099 8.8178 8.8178 8.9382 8.9382 8.9402 8.9402 9.1601 9.1601 9.1883 9.1883 9.1991 9.1991 9.2306 9.2306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9501 0.9501 0.6431 0.6431 0.2996 0.2996 0.0650 0.0650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 7528 PWs) bands (ev): -65.0658 -65.0658 -65.0657 -65.0657 -32.0396 -32.0396 -32.0394 -32.0394 -31.7559 -31.7559 -31.7551 -31.7551 -31.7543 -31.7543 -31.7535 -31.7535 -10.5146 -10.5146 -10.5038 -10.5038 -10.3799 -10.3799 -10.1317 -10.1317 -10.0971 -10.0971 -9.9585 -9.9585 -9.8715 -9.8715 -9.8697 -9.8697 2.2231 2.2231 2.2813 2.2813 2.6004 2.6004 2.6476 2.6476 2.7615 2.7615 2.8622 2.8622 3.0861 3.0861 3.2154 3.2154 3.2776 3.2776 3.4236 3.4236 3.5058 3.5058 3.8371 3.8371 3.8429 3.8429 4.0107 4.0107 4.0865 4.0865 4.1212 4.1212 4.1546 4.1546 4.1590 4.1590 4.4333 4.4333 4.5149 4.5149 4.7866 4.7866 5.0450 5.0450 5.0919 5.0919 5.4301 5.4301 6.9598 6.9598 7.0924 7.0924 7.3513 7.3513 7.3571 7.3571 7.4220 7.4220 7.5750 7.5750 7.6352 7.6352 7.6938 7.6938 7.8058 7.8058 7.8385 7.8385 7.8768 7.8768 7.8827 7.8827 8.6954 8.6954 8.7035 8.7035 8.8355 8.8355 8.8500 8.8500 9.1785 9.1785 9.2176 9.2176 9.2569 9.2569 9.2911 9.2911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9238 0.9238 0.5236 0.5236 0.0615 0.0615 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8398 ev ! total energy = -757.77949423 Ry Harris-Foulkes estimate = -757.77949423 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -257.64014169 Ry hartree contribution = 200.12889982 Ry xc contribution = -217.38926445 Ry ewald contribution = -482.87698625 Ry smearing contrib. (-TS) = -0.00200168 Ry convergence has been achieved in 19 iterations Writing output data file MgxFeO2x2.save init_run : 3.76s CPU 3.97s WALL ( 1 calls) electrons : 171.29s CPU 173.35s WALL ( 1 calls) Called by init_run: wfcinit : 3.22s CPU 3.32s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 145.67s CPU 147.37s WALL ( 19 calls) sum_band : 23.66s CPU 23.83s WALL ( 19 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.13s CPU 0.13s WALL ( 20 calls) newd : 1.70s CPU 1.72s WALL ( 20 calls) mix_rho : 0.12s CPU 0.12s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.40s WALL ( 741 calls) cegterg : 140.98s CPU 142.24s WALL ( 361 calls) Called by sum_band: sum_band:bec : 2.16s CPU 2.18s WALL ( 361 calls) addusdens : 1.13s CPU 1.15s WALL ( 19 calls) Called by *egterg: h_psi : 93.35s CPU 94.30s WALL ( 1299 calls) s_psi : 6.72s CPU 6.74s WALL ( 1299 calls) g_psi : 0.18s CPU 0.17s WALL ( 919 calls) cdiaghg : 27.41s CPU 27.84s WALL ( 1280 calls) cegterg:over : 5.37s CPU 5.43s WALL ( 919 calls) cegterg:upda : 4.33s CPU 4.34s WALL ( 919 calls) cegterg:last : 1.83s CPU 1.80s WALL ( 361 calls) cdiaghg:chol : 1.73s CPU 1.72s WALL ( 1280 calls) cdiaghg:inve : 1.24s CPU 1.27s WALL ( 1280 calls) cdiaghg:para : 2.26s CPU 2.30s WALL ( 2560 calls) Called by h_psi: h_psi:vloc : 78.36s CPU 79.21s WALL ( 1299 calls) h_psi:vnl : 14.67s CPU 14.73s WALL ( 1299 calls) add_vuspsi : 7.54s CPU 7.53s WALL ( 1299 calls) General routines calbec : 9.97s CPU 10.05s WALL ( 1660 calls) fft : 0.26s CPU 0.26s WALL ( 604 calls) ffts : 0.06s CPU 0.05s WALL ( 156 calls) fftw : 88.55s CPU 89.57s WALL ( 528644 calls) interpolate : 0.13s CPU 0.13s WALL ( 156 calls) Parallel routines fft_scatter : 28.44s CPU 29.03s WALL ( 529404 calls) PWSCF : 2m59.34s CPU 3m 3.64s WALL This run was terminated on: 18: 8:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=