Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20:36:24 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 27 7 2175 2125 303 Max 28 28 8 2194 2141 316 Sum 1993 1969 547 157185 153633 22087 bravais-lattice index = 14 lattice parameter (alat) = 9.4605 a.u. unit-cell volume = 1589.6836 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 260.00 number of Kohn-Sham states= 312 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 9.460535 celldm(2)= 1.000000 celldm(3)= 2.167868 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 2.167868 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.461283 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) B 3.00 10.81100 B( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1537609), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1537609), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1537609), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1537609), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1537609), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 157185 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 153633 G-vectors FFT dimensions: ( 54, 54, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.63 Mb ( 552, 312) NL pseudopotentials 2.41 Mb ( 276, 572) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2186) G-vector shells 0.01 Mb ( 1107) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.51 Mb ( 552, 1248) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 5.45 Mb ( 572, 2, 312) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 259.98346, renormalised to 260.00000 Starting wfc are 354 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 87.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 40.8 secs total energy = -3911.52692811 Ry Harris-Foulkes estimate = -3918.44463420 Ry estimated scf accuracy < 8.41214827 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 3.8 total cpu time spent up to now is 75.0 secs total energy = -3898.17280249 Ry Harris-Foulkes estimate = -3939.07554078 Ry estimated scf accuracy < 299.68317404 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 5.3 total cpu time spent up to now is 110.4 secs total energy = -3910.18735712 Ry Harris-Foulkes estimate = -3926.36576030 Ry estimated scf accuracy < 133.44333654 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 3.8 total cpu time spent up to now is 134.9 secs total energy = -3911.90488701 Ry Harris-Foulkes estimate = -3921.50583266 Ry estimated scf accuracy < 138.77143267 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 2.3 total cpu time spent up to now is 153.9 secs total energy = -3916.41683835 Ry Harris-Foulkes estimate = -3917.33641932 Ry estimated scf accuracy < 26.42953404 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 1.0 total cpu time spent up to now is 169.5 secs total energy = -3916.49549092 Ry Harris-Foulkes estimate = -3916.82407962 Ry estimated scf accuracy < 2.97118067 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 1.1 total cpu time spent up to now is 185.0 secs total energy = -3916.60807455 Ry Harris-Foulkes estimate = -3916.76195091 Ry estimated scf accuracy < 1.84939706 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-04, avg # of iterations = 1.1 total cpu time spent up to now is 200.4 secs total energy = -3916.68636634 Ry Harris-Foulkes estimate = -3916.70630814 Ry estimated scf accuracy < 0.07751505 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 3.6 total cpu time spent up to now is 219.6 secs total energy = -3916.69139922 Ry Harris-Foulkes estimate = -3916.70218586 Ry estimated scf accuracy < 0.09260705 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-05, avg # of iterations = 1.2 total cpu time spent up to now is 235.2 secs total energy = -3916.69796209 Ry Harris-Foulkes estimate = -3916.69970509 Ry estimated scf accuracy < 0.05294659 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 250.6 secs total energy = -3916.69784383 Ry Harris-Foulkes estimate = -3916.69859044 Ry estimated scf accuracy < 0.01723207 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-06, avg # of iterations = 1.0 total cpu time spent up to now is 266.4 secs total energy = -3916.69821089 Ry Harris-Foulkes estimate = -3916.69826163 Ry estimated scf accuracy < 0.00080388 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.9 total cpu time spent up to now is 284.3 secs total energy = -3916.69823966 Ry Harris-Foulkes estimate = -3916.69824282 Ry estimated scf accuracy < 0.00002707 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.5 total cpu time spent up to now is 302.0 secs total energy = -3916.69824121 Ry Harris-Foulkes estimate = -3916.69824229 Ry estimated scf accuracy < 0.00001157 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 1.1 total cpu time spent up to now is 317.5 secs total energy = -3916.69824181 Ry Harris-Foulkes estimate = -3916.69824199 Ry estimated scf accuracy < 0.00000172 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-10, avg # of iterations = 1.5 total cpu time spent up to now is 333.5 secs total energy = -3916.69824191 Ry Harris-Foulkes estimate = -3916.69824192 Ry estimated scf accuracy < 0.00000012 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-11, avg # of iterations = 2.6 total cpu time spent up to now is 352.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19265 PWs) bands (ev): -75.9159 -75.9159 -75.8766 -75.8766 -75.8766 -75.8766 -75.8437 -75.8437 -75.8434 -75.8434 -75.8098 -75.8098 -75.8098 -75.8098 -75.8094 -75.8094 -75.8094 -75.8094 -75.7240 -75.7240 -75.7216 -75.7216 -75.7213 -75.7213 -75.7172 -75.7172 -41.6088 -41.6088 -41.5861 -41.5861 -41.5692 -41.5692 -41.5479 -41.5479 -41.5457 -41.5457 -41.5237 -41.5237 -41.5217 -41.5217 -41.4787 -41.4787 -41.4634 -41.4634 -41.4325 -41.4325 -41.4233 -41.4233 -41.3897 -41.3897 -41.3588 -41.3588 -39.9725 -39.9725 -39.9516 -39.9516 -39.9252 -39.9252 -39.9224 -39.9224 -39.9043 -39.9043 -39.8608 -39.8608 -39.8415 -39.8415 -39.8119 -39.8119 -39.8059 -39.8059 -39.7930 -39.7930 -39.7874 -39.7874 -39.7608 -39.7608 -39.7485 -39.7485 -39.7132 -39.7132 -39.6935 -39.6935 -39.6816 -39.6816 -39.6617 -39.6617 -39.6415 -39.6415 -39.6361 -39.6361 -39.6345 -39.6345 -39.6159 -39.6159 -39.6112 -39.6112 -39.5737 -39.5737 -39.5549 -39.5549 -39.5512 -39.5512 -39.5411 -39.5411 -25.8697 -25.8697 -25.8650 -25.8650 -25.7565 -25.7565 -6.9305 -6.9305 -6.9185 -6.9185 -6.8227 -6.8227 -5.5751 -5.5751 -5.5267 -5.5267 -5.4713 -5.4713 -5.4615 -5.4615 -5.3940 -5.3940 -5.3473 -5.3473 6.4030 6.4030 9.1703 9.1703 9.4455 9.4455 9.6265 9.6265 11.3207 11.3207 11.3227 11.3227 11.4853 11.4853 11.5424 11.5424 11.8610 11.8610 12.1955 12.1955 12.4589 12.4589 12.5802 12.5802 12.5990 12.5990 12.6855 12.6855 12.9063 12.9063 12.9176 12.9176 12.9675 12.9675 12.9773 12.9773 13.0179 13.0179 13.0339 13.0339 13.1700 13.1700 13.1761 13.1761 13.3009 13.3009 13.3306 13.3306 13.3484 13.3484 13.6142 13.6142 13.6326 13.6326 13.7336 13.7336 13.7373 13.7373 13.7946 13.7946 13.8108 13.8108 14.2066 14.2066 14.2069 14.2069 14.2856 14.2856 14.3168 14.3168 14.4228 14.4228 14.4282 14.4282 14.5940 14.5940 14.5947 14.5947 14.5959 14.5959 14.6058 14.6058 14.6623 14.6623 14.6717 14.6717 14.8666 14.8666 15.1281 15.1281 15.2065 15.2065 15.2166 15.2166 15.2457 15.2457 15.3003 15.3003 15.3609 15.3609 15.3626 15.3626 15.3684 15.3684 15.3714 15.3714 15.3926 15.3926 15.4524 15.4524 15.4700 15.4700 15.4855 15.4855 15.5299 15.5299 15.5326 15.5326 15.5600 15.5600 15.6652 15.6652 15.6912 15.6912 15.7260 15.7260 15.7730 15.7730 15.8123 15.8123 15.8765 15.8765 16.1364 16.1364 16.1622 16.1622 16.4901 16.4901 16.5200 16.5200 16.5230 16.5230 16.5671 16.5671 16.9499 16.9499 16.9558 16.9558 16.9707 16.9707 16.9862 16.9862 17.0471 17.0471 17.0619 17.0619 17.0974 17.0974 17.1434 17.1434 17.6196 17.6196 17.7754 17.7754 17.8131 17.8131 18.0289 18.0289 18.0408 18.0408 18.1105 18.1105 18.1315 18.1315 19.9179 19.9179 20.6846 20.6846 20.7259 20.7259 21.0131 21.0131 21.4116 21.4116 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9973 0.9973 0.7689 0.7689 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 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1538 ( 19306 PWs) bands (ev): -75.9157 -75.9157 -75.8771 -75.8771 -75.8771 -75.8771 -75.8440 -75.8440 -75.8426 -75.8426 -75.8105 -75.8105 -75.8105 -75.8105 -75.8096 -75.8096 -75.8096 -75.8096 -75.7239 -75.7239 -75.7222 -75.7222 -75.7217 -75.7217 -75.7172 -75.7172 -41.6090 -41.6090 -41.5863 -41.5863 -41.5694 -41.5694 -41.5478 -41.5478 -41.5461 -41.5461 -41.5237 -41.5237 -41.5219 -41.5219 -41.4772 -41.4772 -41.4645 -41.4645 -41.4327 -41.4327 -41.4234 -41.4234 -41.3894 -41.3894 -41.3591 -41.3591 -39.9727 -39.9727 -39.9519 -39.9519 -39.9254 -39.9254 -39.9225 -39.9225 -39.9044 -39.9044 -39.8594 -39.8594 -39.8425 -39.8425 -39.8110 -39.8110 -39.8070 -39.8070 -39.7931 -39.7931 -39.7876 -39.7876 -39.7608 -39.7608 -39.7487 -39.7487 -39.7142 -39.7142 -39.6934 -39.6934 -39.6793 -39.6793 -39.6621 -39.6621 -39.6427 -39.6427 -39.6362 -39.6362 -39.6345 -39.6345 -39.6148 -39.6148 -39.6123 -39.6123 -39.5735 -39.5735 -39.5548 -39.5548 -39.5514 -39.5514 -39.5411 -39.5411 -25.8686 -25.8686 -25.8661 -25.8661 -25.7565 -25.7565 -6.9418 -6.9418 -6.9059 -6.9059 -6.8241 -6.8241 -5.5927 -5.5927 -5.4968 -5.4968 -5.4690 -5.4690 -5.4641 -5.4641 -5.3937 -5.3937 -5.3596 -5.3596 6.4118 6.4118 8.8436 8.8436 9.6259 9.6259 10.0389 10.0389 11.0374 11.0374 11.3220 11.3220 11.3240 11.3240 11.5997 11.5997 11.9471 11.9471 12.2419 12.2419 12.2485 12.2485 12.5643 12.5643 12.5831 12.5831 12.7348 12.7348 12.8058 12.8058 12.8165 12.8165 13.0537 13.0537 13.0678 13.0678 13.1292 13.1292 13.1427 13.1427 13.1565 13.1565 13.3158 13.3158 13.3193 13.3193 13.3505 13.3505 13.4725 13.4725 13.5351 13.5351 13.5550 13.5550 13.5849 13.5849 13.5906 13.5906 13.9562 13.9562 13.9697 13.9697 14.1396 14.1396 14.1677 14.1677 14.2211 14.2211 14.2375 14.2375 14.2975 14.2975 14.3023 14.3023 14.3122 14.3122 14.4749 14.4749 14.5157 14.5157 14.6284 14.6284 14.6492 14.6492 14.9348 14.9348 14.9360 14.9360 15.0850 15.0850 15.1147 15.1147 15.1714 15.1714 15.3433 15.3433 15.3456 15.3456 15.3860 15.3860 15.3997 15.3997 15.4062 15.4062 15.4065 15.4065 15.4738 15.4738 15.4784 15.4784 15.5176 15.5176 15.5378 15.5378 15.5569 15.5569 15.7105 15.7105 15.7173 15.7173 15.7641 15.7641 15.7808 15.7808 15.8922 15.8922 15.9959 15.9959 16.0163 16.0163 16.0311 16.0311 16.0533 16.0533 16.0855 16.0855 16.3920 16.3920 16.4889 16.4889 16.5033 16.5033 16.5177 16.5177 16.5183 16.5183 16.5226 16.5226 16.6724 16.6724 16.6903 16.6903 17.2304 17.2304 17.3435 17.3435 17.3705 17.3705 17.4027 17.4027 17.4386 17.4386 17.6238 17.6238 17.7048 17.7048 17.7402 17.7402 18.1667 18.1667 18.1751 18.1751 18.5440 18.5440 19.2873 19.2873 20.3712 20.3712 20.3915 20.3915 21.8610 21.8610 22.0326 22.0326 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.9997 0.5106 0.5106 0.0005 0.0005 0.0001 0.0001 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 19245 PWs) bands (ev): -75.9123 -75.9123 -75.8801 -75.8801 -75.8765 -75.8765 -75.8407 -75.8407 -75.8403 -75.8403 -75.8127 -75.8127 -75.8125 -75.8125 -75.8096 -75.8096 -75.8093 -75.8093 -75.7235 -75.7235 -75.7217 -75.7217 -75.7207 -75.7207 -75.7172 -75.7172 -41.6049 -41.6049 -41.5855 -41.5855 -41.5704 -41.5704 -41.5434 -41.5434 -41.5408 -41.5408 -41.5217 -41.5217 -41.5197 -41.5197 -41.4821 -41.4821 -41.4688 -41.4688 -41.4297 -41.4297 -41.4184 -41.4184 -41.3941 -41.3941 -41.3645 -41.3645 -39.9680 -39.9680 -39.9500 -39.9500 -39.9199 -39.9199 -39.9135 -39.9135 -39.9050 -39.9050 -39.8622 -39.8622 -39.8425 -39.8425 -39.8174 -39.8174 -39.8123 -39.8123 -39.7891 -39.7891 -39.7857 -39.7857 -39.7509 -39.7509 -39.7470 -39.7470 -39.7100 -39.7100 -39.7000 -39.7000 -39.6784 -39.6784 -39.6654 -39.6654 -39.6520 -39.6520 -39.6398 -39.6398 -39.6372 -39.6372 -39.6213 -39.6213 -39.6155 -39.6155 -39.5713 -39.5713 -39.5534 -39.5534 -39.5525 -39.5525 -39.5424 -39.5424 -25.8692 -25.8692 -25.8647 -25.8647 -25.7562 -25.7562 -6.9313 -6.9313 -6.9196 -6.9196 -6.8269 -6.8269 -5.5750 -5.5750 -5.5270 -5.5270 -5.4774 -5.4774 -5.4651 -5.4651 -5.4004 -5.4004 -5.3499 -5.3499 6.6932 6.6932 9.1701 9.1701 9.4953 9.4953 9.7193 9.7193 11.4835 11.4835 11.6052 11.6052 11.7323 11.7323 11.7555 11.7555 11.9481 11.9481 12.3260 12.3260 12.3372 12.3372 12.4048 12.4048 12.6240 12.6240 12.6529 12.6529 12.9036 12.9036 12.9057 12.9057 12.9273 12.9273 13.0557 13.0557 13.1066 13.1066 13.1960 13.1960 13.2270 13.2270 13.2676 13.2676 13.3206 13.3206 13.3689 13.3689 13.4017 13.4017 13.5124 13.5124 13.6528 13.6528 13.6792 13.6792 13.7409 13.7409 13.7870 13.7870 13.8669 13.8669 14.0343 14.0343 14.0630 14.0630 14.1218 14.1218 14.1593 14.1593 14.2207 14.2207 14.3311 14.3311 14.3570 14.3570 14.3620 14.3620 14.3910 14.3910 14.5531 14.5531 14.6327 14.6327 14.8193 14.8193 14.8672 14.8672 14.9048 14.9048 14.9543 14.9543 14.9860 14.9860 15.0907 15.0907 15.1433 15.1433 15.1804 15.1804 15.1943 15.1943 15.2119 15.2119 15.2487 15.2487 15.2706 15.2706 15.3796 15.3796 15.4126 15.4126 15.4385 15.4385 15.4733 15.4733 15.5320 15.5320 15.6623 15.6623 15.6920 15.6920 15.7525 15.7525 15.8725 15.8725 15.8855 15.8855 15.9537 15.9537 15.9744 15.9744 15.9871 15.9871 16.0064 16.0064 16.0475 16.0475 16.1209 16.1209 16.2277 16.2277 16.3317 16.3317 16.5045 16.5045 16.7141 16.7141 16.9512 16.9512 17.1054 17.1054 17.2323 17.2323 17.3969 17.3969 17.5726 17.5726 17.5926 17.5926 17.6908 17.6908 17.7362 17.7362 17.8874 17.8874 18.3423 18.3423 18.4356 18.4356 18.5312 18.5312 19.1103 19.1103 20.1019 20.1019 20.5797 20.5797 20.5861 20.5861 20.9369 20.9369 21.0734 21.0734 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8163 0.8163 0.6310 0.6310 0.0112 0.0112 0.0025 0.0025 0.0010 0.0010 0.0002 0.0002 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 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 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 0.1538 ( 19221 PWs) bands (ev): -75.9121 -75.9121 -75.8798 -75.8798 -75.8766 -75.8766 -75.8408 -75.8408 -75.8398 -75.8398 -75.8125 -75.8125 -75.8121 -75.8121 -75.8097 -75.8097 -75.8095 -75.8095 -75.7236 -75.7236 -75.7215 -75.7215 -75.7205 -75.7205 -75.7170 -75.7170 -41.6049 -41.6049 -41.5854 -41.5854 -41.5704 -41.5704 -41.5433 -41.5433 -41.5408 -41.5408 -41.5217 -41.5217 -41.5197 -41.5197 -41.4807 -41.4807 -41.4703 -41.4703 -41.4296 -41.4296 -41.4183 -41.4183 -41.3937 -41.3937 -41.3647 -41.3647 -39.9680 -39.9680 -39.9501 -39.9501 -39.9196 -39.9196 -39.9139 -39.9139 -39.9048 -39.9048 -39.8608 -39.8608 -39.8437 -39.8437 -39.8168 -39.8168 -39.8129 -39.8129 -39.7891 -39.7891 -39.7854 -39.7854 -39.7509 -39.7509 -39.7472 -39.7472 -39.7109 -39.7109 -39.6997 -39.6997 -39.6766 -39.6766 -39.6655 -39.6655 -39.6528 -39.6528 -39.6398 -39.6398 -39.6372 -39.6372 -39.6207 -39.6207 -39.6159 -39.6159 -39.5710 -39.5710 -39.5534 -39.5534 -39.5525 -39.5525 -39.5424 -39.5424 -25.8682 -25.8682 -25.8658 -25.8658 -25.7562 -25.7562 -6.9420 -6.9420 -6.9078 -6.9078 -6.8280 -6.8280 -5.5921 -5.5921 -5.4981 -5.4981 -5.4745 -5.4745 -5.4682 -5.4682 -5.4001 -5.4001 -5.3618 -5.3618 6.7002 6.7002 9.1698 9.1698 9.1792 9.1792 10.2775 10.2775 11.3038 11.3038 11.4849 11.4849 11.5798 11.5798 11.8002 11.8002 12.0067 12.0067 12.3146 12.3146 12.4045 12.4045 12.4608 12.4608 12.6011 12.6011 12.6609 12.6609 12.8000 12.8000 12.8897 12.8897 12.9639 12.9639 13.0019 13.0019 13.1599 13.1599 13.2028 13.2028 13.2171 13.2171 13.2667 13.2667 13.3506 13.3506 13.4009 13.4009 13.4812 13.4812 13.5202 13.5202 13.5897 13.5897 13.6148 13.6148 13.7186 13.7186 13.8175 13.8175 13.9239 13.9239 13.9376 13.9376 13.9952 13.9952 14.0531 14.0531 14.1876 14.1876 14.2287 14.2287 14.2648 14.2648 14.3096 14.3096 14.3466 14.3466 14.4853 14.4853 14.5823 14.5823 14.7142 14.7142 14.8095 14.8095 14.8236 14.8236 14.9455 14.9455 14.9598 14.9598 15.0065 15.0065 15.0432 15.0432 15.1125 15.1125 15.2289 15.2289 15.2549 15.2549 15.2818 15.2818 15.3092 15.3092 15.3332 15.3332 15.3916 15.3916 15.4057 15.4057 15.4528 15.4528 15.5388 15.5388 15.5799 15.5799 15.6314 15.6314 15.6562 15.6562 15.7288 15.7288 15.8049 15.8049 15.8167 15.8167 15.8877 15.8877 15.9458 15.9458 16.0032 16.0032 16.1773 16.1773 16.2065 16.2065 16.2464 16.2464 16.3293 16.3293 16.3721 16.3721 16.4613 16.4613 16.7816 16.7816 16.8274 16.8274 16.9475 16.9475 17.0919 17.0919 17.2958 17.2958 17.4019 17.4019 17.6292 17.6292 17.6683 17.6683 17.7325 17.7325 17.8703 17.8703 18.0332 18.0332 18.6074 18.6074 18.7924 18.7924 19.2347 19.2347 19.7560 19.7560 20.1807 20.1807 20.5998 20.5998 21.1824 21.1824 21.4256 21.4256 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9963 0.9963 0.5924 0.5924 0.0200 0.0200 0.0003 0.0003 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 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 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 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 19200 PWs) bands (ev): -75.9047 -75.9047 -75.8874 -75.8874 -75.8765 -75.8765 -75.8340 -75.8340 -75.8336 -75.8336 -75.8190 -75.8190 -75.8186 -75.8186 -75.8099 -75.8099 -75.8092 -75.8092 -75.7231 -75.7231 -75.7221 -75.7221 -75.7194 -75.7194 -75.7170 -75.7170 -41.5982 -41.5982 -41.5836 -41.5836 -41.5732 -41.5732 -41.5360 -41.5360 -41.5340 -41.5340 -41.5146 -41.5146 -41.5116 -41.5116 -41.4911 -41.4911 -41.4820 -41.4820 -41.4225 -41.4225 -41.4064 -41.4064 -41.4037 -41.4037 -41.3777 -41.3777 -39.9634 -39.9634 -39.9404 -39.9404 -39.9180 -39.9180 -39.9013 -39.9013 -39.8946 -39.8946 -39.8627 -39.8627 -39.8511 -39.8511 -39.8280 -39.8280 -39.8197 -39.8197 -39.7857 -39.7857 -39.7771 -39.7771 -39.7478 -39.7478 -39.7344 -39.7344 -39.7119 -39.7119 -39.6974 -39.6974 -39.6773 -39.6773 -39.6722 -39.6722 -39.6636 -39.6636 -39.6516 -39.6516 -39.6473 -39.6473 -39.6266 -39.6266 -39.6230 -39.6230 -39.5662 -39.5662 -39.5559 -39.5559 -39.5507 -39.5507 -39.5449 -39.5449 -25.8685 -25.8685 -25.8641 -25.8641 -25.7558 -25.7558 -6.9326 -6.9326 -6.9215 -6.9215 -6.8335 -6.8335 -5.5748 -5.5748 -5.5276 -5.5276 -5.4876 -5.4876 -5.4704 -5.4704 -5.4106 -5.4106 -5.3536 -5.3536 7.4135 7.4135 8.4062 8.4062 10.3118 10.3118 10.3704 10.3704 11.3027 11.3027 11.7497 11.7497 11.8024 11.8024 12.0504 12.0504 12.1845 12.1845 12.3095 12.3095 12.3839 12.3839 12.4973 12.4973 12.6798 12.6798 12.8104 12.8104 12.8609 12.8609 12.9446 12.9446 13.0064 13.0064 13.0257 13.0257 13.1873 13.1873 13.2085 13.2085 13.3236 13.3236 13.3319 13.3319 13.3366 13.3366 13.3588 13.3588 13.4590 13.4590 13.5517 13.5517 13.5693 13.5693 13.6568 13.6568 13.7359 13.7359 13.7479 13.7479 13.7638 13.7638 13.8308 13.8308 13.8775 13.8775 13.9390 13.9390 13.9632 13.9632 14.0228 14.0228 14.1372 14.1372 14.1633 14.1633 14.2473 14.2473 14.3181 14.3181 14.3793 14.3793 14.4071 14.4071 14.4367 14.4367 14.4879 14.4879 14.5502 14.5502 14.6495 14.6495 14.8174 14.8174 14.8520 14.8520 14.9310 14.9310 15.0154 15.0154 15.0412 15.0412 15.0737 15.0737 15.1216 15.1216 15.1282 15.1282 15.3203 15.3203 15.3641 15.3641 15.4118 15.4118 15.4750 15.4750 15.5021 15.5021 15.5246 15.5246 15.5531 15.5531 15.5827 15.5827 15.5941 15.5941 15.7430 15.7430 15.7894 15.7894 15.8504 15.8504 15.8713 15.8713 15.9069 15.9069 16.1039 16.1039 16.1327 16.1327 16.1770 16.1770 16.5017 16.5017 16.5556 16.5556 16.8047 16.8047 17.0938 17.0938 17.3612 17.3612 17.6201 17.6201 17.6447 17.6447 17.8182 17.8182 17.8465 17.8465 17.9011 17.9011 18.2175 18.2175 18.4200 18.4200 18.6150 18.6150 18.6918 18.6918 18.8311 18.8311 19.6354 19.6354 19.8937 19.8937 19.9664 19.9664 20.0918 20.0918 20.1905 20.1905 20.6505 20.6505 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9577 0.9577 0.8291 0.8291 0.2620 0.2620 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 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 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 0.1538 ( 19196 PWs) bands (ev): -75.9046 -75.9046 -75.8873 -75.8873 -75.8766 -75.8766 -75.8340 -75.8340 -75.8334 -75.8334 -75.8191 -75.8191 -75.8185 -75.8185 -75.8099 -75.8099 -75.8092 -75.8092 -75.7227 -75.7227 -75.7219 -75.7219 -75.7196 -75.7196 -75.7173 -75.7173 -41.5983 -41.5983 -41.5836 -41.5836 -41.5733 -41.5733 -41.5360 -41.5360 -41.5340 -41.5340 -41.5143 -41.5143 -41.5120 -41.5120 -41.4897 -41.4897 -41.4835 -41.4835 -41.4225 -41.4225 -41.4065 -41.4065 -41.4033 -41.4033 -41.3778 -41.3778 -39.9635 -39.9635 -39.9404 -39.9404 -39.9181 -39.9181 -39.8998 -39.8998 -39.8959 -39.8959 -39.8615 -39.8615 -39.8523 -39.8523 -39.8262 -39.8262 -39.8217 -39.8217 -39.7857 -39.7857 -39.7768 -39.7768 -39.7478 -39.7478 -39.7343 -39.7343 -39.7119 -39.7119 -39.6975 -39.6975 -39.6769 -39.6769 -39.6720 -39.6720 -39.6638 -39.6638 -39.6524 -39.6524 -39.6469 -39.6469 -39.6265 -39.6265 -39.6230 -39.6230 -39.5661 -39.5661 -39.5559 -39.5559 -39.5506 -39.5506 -39.5449 -39.5449 -25.8675 -25.8675 -25.8652 -25.8652 -25.7557 -25.7557 -6.9424 -6.9424 -6.9109 -6.9109 -6.8345 -6.8345 -5.5910 -5.5910 -5.5009 -5.5009 -5.4836 -5.4836 -5.4742 -5.4742 -5.4100 -5.4100 -5.3648 -5.3648 7.4167 7.4167 8.4066 8.4066 10.0268 10.0268 10.8073 10.8073 11.3767 11.3767 11.5800 11.5800 11.8052 11.8052 11.9226 11.9226 12.0888 12.0888 12.2671 12.2671 12.3743 12.3743 12.6219 12.6219 12.6772 12.6772 12.8543 12.8543 12.8791 12.8791 12.9363 12.9363 13.0155 13.0155 13.0912 13.0912 13.1027 13.1027 13.2631 13.2631 13.2786 13.2786 13.3255 13.3255 13.3960 13.3960 13.4087 13.4087 13.4227 13.4227 13.5533 13.5533 13.5687 13.5687 13.6848 13.6848 13.7041 13.7041 13.7606 13.7606 13.7864 13.7864 13.8564 13.8564 13.8729 13.8729 13.9522 13.9522 13.9639 13.9639 14.0109 14.0109 14.0762 14.0762 14.1608 14.1608 14.2178 14.2178 14.3069 14.3069 14.3327 14.3327 14.4143 14.4143 14.4564 14.4564 14.5507 14.5507 14.5812 14.5812 14.6558 14.6558 14.7160 14.7160 14.8328 14.8328 14.9192 14.9192 14.9291 14.9291 14.9619 14.9619 15.1181 15.1181 15.2026 15.2026 15.2256 15.2256 15.3511 15.3511 15.4175 15.4175 15.4518 15.4518 15.4870 15.4870 15.5148 15.5148 15.5604 15.5604 15.5966 15.5966 15.6216 15.6216 15.6453 15.6453 15.7108 15.7108 15.7825 15.7825 15.8201 15.8201 15.8359 15.8359 15.9398 15.9398 15.9898 15.9898 16.1114 16.1114 16.2296 16.2296 16.3961 16.3961 16.4333 16.4333 16.8043 16.8043 16.9990 16.9990 17.1279 17.1279 17.5626 17.5626 17.7016 17.7016 17.8532 17.8532 17.9123 17.9123 18.1442 18.1442 18.2870 18.2870 18.3560 18.3560 18.4077 18.4077 18.9938 18.9938 19.1353 19.1353 19.5164 19.5164 19.6939 19.6939 20.0663 20.0663 20.1047 20.1047 20.3132 20.3132 20.6201 20.6201 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9952 0.9952 0.9850 0.9850 0.0306 0.0306 0.0008 0.0008 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 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 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 ( 19193 PWs) bands (ev): -75.9063 -75.9063 -75.8855 -75.8855 -75.8765 -75.8765 -75.8354 -75.8354 -75.8351 -75.8351 -75.8175 -75.8175 -75.8170 -75.8170 -75.8098 -75.8098 -75.8091 -75.8091 -75.7229 -75.7229 -75.7220 -75.7220 -75.7195 -75.7195 -75.7171 -75.7171 -41.5994 -41.5994 -41.5842 -41.5842 -41.5724 -41.5724 -41.5372 -41.5372 -41.5349 -41.5349 -41.5170 -41.5170 -41.5141 -41.5141 -41.4888 -41.4888 -41.4786 -41.4786 -41.4244 -41.4244 -41.4094 -41.4094 -41.4012 -41.4012 -41.3743 -41.3743 -39.9643 -39.9643 -39.9430 -39.9430 -39.9157 -39.9157 -39.9039 -39.9039 -39.8992 -39.8992 -39.8630 -39.8630 -39.8474 -39.8474 -39.8263 -39.8263 -39.8182 -39.8182 -39.7876 -39.7876 -39.7789 -39.7789 -39.7475 -39.7475 -39.7363 -39.7363 -39.7133 -39.7133 -39.6968 -39.6968 -39.6771 -39.6771 -39.6700 -39.6700 -39.6628 -39.6628 -39.6499 -39.6499 -39.6413 -39.6413 -39.6276 -39.6276 -39.6220 -39.6220 -39.5673 -39.5673 -39.5551 -39.5551 -39.5510 -39.5510 -39.5444 -39.5444 -25.8686 -25.8686 -25.8642 -25.8642 -25.7559 -25.7559 -6.9323 -6.9323 -6.9212 -6.9212 -6.8322 -6.8322 -5.5748 -5.5748 -5.5273 -5.5273 -5.4855 -5.4855 -5.4696 -5.4696 -5.4086 -5.4086 -5.3531 -5.3531 7.2007 7.2007 8.6567 8.6567 10.0734 10.0734 10.2042 10.2042 11.4077 11.4077 11.6162 11.6162 11.9316 11.9316 12.0848 12.0848 12.1364 12.1364 12.1526 12.1526 12.3317 12.3317 12.4453 12.4453 12.6656 12.6656 12.7905 12.7905 12.8576 12.8576 12.9480 12.9480 13.0230 13.0230 13.1693 13.1693 13.1787 13.1787 13.2184 13.2184 13.2323 13.2323 13.2928 13.2928 13.3444 13.3444 13.3759 13.3759 13.4779 13.4779 13.4997 13.4997 13.5303 13.5303 13.5632 13.5632 13.6974 13.6974 13.7533 13.7533 13.8151 13.8151 13.9749 13.9749 13.9810 13.9810 14.0056 14.0056 14.0361 14.0361 14.1135 14.1135 14.1238 14.1238 14.2155 14.2155 14.2670 14.2670 14.2946 14.2946 14.3166 14.3166 14.4067 14.4067 14.4733 14.4733 14.6522 14.6522 14.7038 14.7038 14.8497 14.8497 14.8626 14.8626 14.8896 14.8896 14.9772 14.9772 15.0066 15.0066 15.0460 15.0460 15.0836 15.0836 15.1803 15.1803 15.1965 15.1965 15.2764 15.2764 15.3386 15.3386 15.4418 15.4418 15.4779 15.4779 15.5576 15.5576 15.5751 15.5751 15.6087 15.6087 15.6697 15.6697 15.7786 15.7786 15.8287 15.8287 15.8627 15.8627 15.8882 15.8882 15.9358 15.9358 15.9497 15.9497 15.9799 15.9799 16.1007 16.1007 16.1290 16.1290 16.3098 16.3098 16.4563 16.4563 16.5089 16.5089 16.8244 16.8244 17.0651 17.0651 17.5125 17.5125 17.6987 17.6987 17.9017 17.9017 17.9355 17.9355 17.9691 17.9691 18.0067 18.0067 18.4430 18.4430 18.5231 18.5231 18.7530 18.7530 18.9405 18.9405 19.7114 19.7114 19.8024 19.8024 19.9983 19.9983 20.2189 20.2189 20.5736 20.5736 20.6345 20.6345 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9911 0.9911 0.9017 0.9017 0.5837 0.5837 0.0408 0.0408 0.0150 0.0150 0.0017 0.0017 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 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 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 0.1538 ( 19217 PWs) bands (ev): -75.9065 -75.9065 -75.8856 -75.8856 -75.8767 -75.8767 -75.8358 -75.8358 -75.8351 -75.8351 -75.8176 -75.8176 -75.8170 -75.8170 -75.8100 -75.8100 -75.8094 -75.8094 -75.7231 -75.7231 -75.7221 -75.7221 -75.7198 -75.7198 -75.7172 -75.7172 -41.5995 -41.5995 -41.5843 -41.5843 -41.5726 -41.5726 -41.5373 -41.5373 -41.5349 -41.5349 -41.5168 -41.5168 -41.5143 -41.5143 -41.4875 -41.4875 -41.4801 -41.4801 -41.4244 -41.4244 -41.4095 -41.4095 -41.4010 -41.4010 -41.3745 -41.3745 -39.9644 -39.9644 -39.9431 -39.9431 -39.9156 -39.9156 -39.9039 -39.9039 -39.8994 -39.8994 -39.8617 -39.8617 -39.8488 -39.8488 -39.8248 -39.8248 -39.8201 -39.8201 -39.7876 -39.7876 -39.7786 -39.7786 -39.7476 -39.7476 -39.7363 -39.7363 -39.7133 -39.7133 -39.6970 -39.6970 -39.6760 -39.6760 -39.6703 -39.6703 -39.6635 -39.6635 -39.6502 -39.6502 -39.6413 -39.6413 -39.6276 -39.6276 -39.6220 -39.6220 -39.5672 -39.5672 -39.5552 -39.5552 -39.5511 -39.5511 -39.5444 -39.5444 -25.8676 -25.8676 -25.8653 -25.8653 -25.7558 -25.7558 -6.9423 -6.9423 -6.9103 -6.9103 -6.8332 -6.8332 -5.5912 -5.5912 -5.4998 -5.4998 -5.4819 -5.4819 -5.4736 -5.4736 -5.4080 -5.4080 -5.3646 -5.3646 7.2049 7.2049 8.6567 8.6567 9.7815 9.7815 10.6883 10.6883 11.4092 11.4092 11.6761 11.6761 11.7122 11.7122 11.8398 11.8398 12.0953 12.0953 12.1437 12.1437 12.5386 12.5386 12.5475 12.5475 12.6704 12.6704 12.7214 12.7214 12.8614 12.8614 12.8665 12.8665 13.0264 13.0264 13.0637 13.0637 13.0973 13.0973 13.2365 13.2365 13.2559 13.2559 13.2864 13.2864 13.4267 13.4267 13.4617 13.4617 13.4932 13.4932 13.5560 13.5560 13.6123 13.6123 13.6157 13.6157 13.7146 13.7146 13.7357 13.7357 13.7819 13.7819 13.8224 13.8224 13.8363 13.8363 14.0721 14.0721 14.1040 14.1040 14.1293 14.1293 14.1363 14.1363 14.1839 14.1839 14.2971 14.2971 14.3623 14.3623 14.3806 14.3806 14.4083 14.4083 14.4286 14.4286 14.5670 14.5670 14.6810 14.6810 14.8109 14.8109 14.8402 14.8402 14.8626 14.8626 14.9623 14.9623 15.0073 15.0073 15.0823 15.0823 15.1058 15.1058 15.2561 15.2561 15.2897 15.2897 15.3271 15.3271 15.3740 15.3740 15.4455 15.4455 15.5195 15.5195 15.5479 15.5479 15.5759 15.5759 15.6223 15.6223 15.6452 15.6452 15.6939 15.6939 15.7365 15.7365 15.7815 15.7815 15.8954 15.8954 15.9489 15.9489 15.9898 15.9898 16.0677 16.0677 16.1002 16.1002 16.1796 16.1796 16.2195 16.2195 16.4478 16.4478 16.4581 16.4581 16.9234 16.9234 17.0327 17.0327 17.4133 17.4133 17.6653 17.6653 17.8157 17.8157 17.8495 17.8495 17.9522 17.9522 18.2186 18.2186 18.3180 18.3180 18.6276 18.6276 18.6964 18.6964 18.9384 18.9384 19.6041 19.6041 19.8539 19.8539 20.0511 20.0511 20.1716 20.1716 20.8821 20.8821 20.9264 20.9264 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4523 0.4523 0.0159 0.0159 0.0008 0.0008 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 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 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 0.5774-0.0000 ( 19200 PWs) bands (ev): -75.8997 -75.8997 -75.8920 -75.8920 -75.8769 -75.8769 -75.8295 -75.8295 -75.8293 -75.8293 -75.8231 -75.8231 -75.8224 -75.8224 -75.8102 -75.8102 -75.8097 -75.8097 -75.7227 -75.7227 -75.7222 -75.7222 -75.7189 -75.7189 -75.7178 -75.7178 -41.5959 -41.5959 -41.5829 -41.5829 -41.5746 -41.5746 -41.5338 -41.5338 -41.5321 -41.5321 -41.5105 -41.5105 -41.5055 -41.5055 -41.4959 -41.4959 -41.4893 -41.4893 -41.4178 -41.4178 -41.4090 -41.4090 -41.3989 -41.3989 -41.3855 -41.3855 -39.9637 -39.9637 -39.9323 -39.9323 -39.9210 -39.9210 -39.8996 -39.8996 -39.8864 -39.8864 -39.8600 -39.8600 -39.8568 -39.8568 -39.8340 -39.8340 -39.8214 -39.8214 -39.7878 -39.7878 -39.7724 -39.7724 -39.7477 -39.7477 -39.7312 -39.7312 -39.7128 -39.7128 -39.6905 -39.6905 -39.6785 -39.6785 -39.6719 -39.6719 -39.6688 -39.6688 -39.6595 -39.6595 -39.6450 -39.6450 -39.6298 -39.6298 -39.6281 -39.6281 -39.5634 -39.5634 -39.5584 -39.5584 -39.5490 -39.5490 -39.5463 -39.5463 -25.8683 -25.8683 -25.8640 -25.8640 -25.7556 -25.7556 -6.9330 -6.9330 -6.9221 -6.9221 -6.8355 -6.8355 -5.5746 -5.5746 -5.5274 -5.5274 -5.4906 -5.4906 -5.4725 -5.4725 -5.4136 -5.4136 -5.3552 -5.3552 7.8055 7.8055 8.1424 8.1424 10.7688 10.7688 10.7762 10.7762 11.0609 11.0609 11.2829 11.2829 11.4378 11.4378 12.2542 12.2542 12.3534 12.3534 12.4084 12.4084 12.4865 12.4865 12.6128 12.6128 12.6503 12.6503 12.7813 12.7813 12.8176 12.8176 12.8428 12.8428 13.1063 13.1063 13.2129 13.2129 13.2301 13.2301 13.2843 13.2843 13.3083 13.3083 13.3210 13.3210 13.3366 13.3366 13.3972 13.3972 13.4046 13.4046 13.4850 13.4850 13.5206 13.5206 13.5454 13.5454 13.5584 13.5584 13.5702 13.5702 13.6537 13.6537 13.8597 13.8597 13.9778 13.9778 13.9927 13.9927 13.9994 13.9994 14.0656 14.0656 14.1288 14.1288 14.1967 14.1967 14.2137 14.2137 14.2629 14.2629 14.3181 14.3181 14.3513 14.3513 14.4380 14.4380 14.4529 14.4529 14.5183 14.5183 14.6471 14.6471 14.6621 14.6621 14.8320 14.8320 14.8616 14.8616 14.9750 14.9750 15.0123 15.0123 15.0676 15.0676 15.1074 15.1074 15.1130 15.1130 15.2401 15.2401 15.3298 15.3298 15.4429 15.4429 15.5117 15.5117 15.5429 15.5429 15.5566 15.5566 15.5938 15.5938 15.6210 15.6210 15.6367 15.6367 15.7310 15.7310 15.7544 15.7544 15.7951 15.7951 15.8384 15.8384 15.9002 15.9002 15.9899 15.9899 15.9981 15.9981 16.0244 16.0244 16.4895 16.4895 16.5120 16.5120 16.6734 16.6734 16.9240 16.9240 17.3155 17.3155 17.4029 17.4029 17.6691 17.6691 17.7644 17.7644 18.0144 18.0144 18.2239 18.2239 18.3967 18.3967 18.5026 18.5026 18.9032 18.9032 18.9853 18.9853 19.2400 19.2400 19.5278 19.5278 19.6243 19.6243 19.8174 19.8174 20.3481 20.3481 20.4378 20.4378 20.4848 20.4848 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9820 0.9820 0.3679 0.3679 0.0008 0.0008 0.0004 0.0004 0.0001 0.0001 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 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 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 0.1538 ( 19199 PWs) bands (ev): -75.9000 -75.9000 -75.8920 -75.8920 -75.8765 -75.8765 -75.8302 -75.8302 -75.8294 -75.8294 -75.8231 -75.8231 -75.8225 -75.8225 -75.8097 -75.8097 -75.8093 -75.8093 -75.7223 -75.7223 -75.7222 -75.7222 -75.7191 -75.7191 -75.7179 -75.7179 -41.5958 -41.5958 -41.5830 -41.5830 -41.5747 -41.5747 -41.5339 -41.5339 -41.5318 -41.5318 -41.5099 -41.5099 -41.5062 -41.5062 -41.4947 -41.4947 -41.4908 -41.4908 -41.4177 -41.4177 -41.4088 -41.4088 -41.3990 -41.3990 -41.3856 -41.3856 -39.9638 -39.9638 -39.9323 -39.9323 -39.9210 -39.9210 -39.8988 -39.8988 -39.8871 -39.8871 -39.8599 -39.8599 -39.8567 -39.8567 -39.8322 -39.8322 -39.8236 -39.8236 -39.7878 -39.7878 -39.7719 -39.7719 -39.7477 -39.7477 -39.7311 -39.7311 -39.7127 -39.7127 -39.6905 -39.6905 -39.6784 -39.6784 -39.6721 -39.6721 -39.6689 -39.6689 -39.6597 -39.6597 -39.6450 -39.6450 -39.6302 -39.6302 -39.6277 -39.6277 -39.5634 -39.5634 -39.5584 -39.5584 -39.5490 -39.5490 -39.5463 -39.5463 -25.8673 -25.8673 -25.8650 -25.8650 -25.7556 -25.7556 -6.9425 -6.9425 -6.9118 -6.9118 -6.8364 -6.8364 -5.5906 -5.5906 -5.5006 -5.5006 -5.4865 -5.4865 -5.4770 -5.4770 -5.4127 -5.4127 -5.3664 -5.3664 7.8068 7.8068 8.1431 8.1431 10.5266 10.5266 11.0763 11.0763 11.1420 11.1420 11.1842 11.1842 11.6266 11.6266 11.9479 11.9479 12.0119 12.0119 12.5934 12.5934 12.6068 12.6068 12.6482 12.6482 12.7364 12.7364 12.8268 12.8268 12.8826 12.8826 12.9311 12.9311 13.0108 13.0108 13.0679 13.0679 13.1822 13.1822 13.2194 13.2194 13.2765 13.2765 13.3160 13.3160 13.4293 13.4293 13.4390 13.4390 13.4593 13.4593 13.4720 13.4720 13.5409 13.5409 13.5682 13.5682 13.6043 13.6043 13.6562 13.6562 13.7015 13.7015 13.8631 13.8631 13.8823 13.8823 13.9005 13.9005 13.9429 13.9429 14.0613 14.0613 14.0728 14.0728 14.1369 14.1369 14.2042 14.2042 14.2825 14.2825 14.4053 14.4053 14.4534 14.4534 14.4808 14.4808 14.4991 14.4991 14.5295 14.5295 14.6569 14.6569 14.6823 14.6823 14.7390 14.7390 14.7870 14.7870 14.8426 14.8426 14.8636 14.8636 15.0767 15.0767 15.1916 15.1916 15.3026 15.3026 15.3486 15.3486 15.3726 15.3726 15.4595 15.4595 15.4799 15.4799 15.5241 15.5241 15.5702 15.5702 15.5726 15.5726 15.6314 15.6314 15.6672 15.6672 15.6956 15.6956 15.7437 15.7437 15.8103 15.8103 15.8324 15.8324 15.8850 15.8850 15.9125 15.9125 16.0338 16.0338 16.1834 16.1834 16.3383 16.3383 16.4219 16.4219 16.4607 16.4607 16.7043 16.7043 17.2098 17.2098 17.6754 17.6754 17.8936 17.8936 17.9742 17.9742 18.0466 18.0466 18.1447 18.1447 18.2679 18.2679 18.7170 18.7170 18.8125 18.8125 18.9959 18.9959 19.2881 19.2881 19.3226 19.3226 19.7385 19.7385 19.8709 19.8709 20.2066 20.2066 20.3504 20.3504 20.7245 20.7245 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9884 0.9884 0.6396 0.6396 0.1905 0.1905 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 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 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 15.8928 ev ! total energy = -3916.69824191 Ry Harris-Foulkes estimate = -3916.69824192 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2347.37383484 Ry hartree contribution = 1312.38764808 Ry xc contribution = -436.15408387 Ry ewald contribution = -2445.55621449 Ry smearing contrib. (-TS) = -0.00175678 Ry convergence has been achieved in 17 iterations Writing output data file Y3Co13B2.save init_run : 6.97s CPU 7.19s WALL ( 1 calls) electrons : 340.18s CPU 342.66s WALL ( 1 calls) Called by init_run: wfcinit : 6.10s CPU 6.25s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 300.40s CPU 302.46s WALL ( 17 calls) sum_band : 36.58s CPU 36.92s WALL ( 17 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.10s CPU 0.10s WALL ( 18 calls) newd : 3.02s CPU 3.04s WALL ( 18 calls) mix_rho : 0.11s CPU 0.12s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.50s WALL ( 350 calls) cegterg : 287.20s CPU 289.12s WALL ( 170 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.04s WALL ( 170 calls) addusdens : 0.68s CPU 0.67s WALL ( 17 calls) Called by *egterg: h_psi : 159.81s CPU 161.72s WALL ( 583 calls) s_psi : 14.37s CPU 14.36s WALL ( 583 calls) g_psi : 0.28s CPU 0.28s WALL ( 403 calls) cdiaghg : 73.12s CPU 73.29s WALL ( 573 calls) cegterg:over : 17.26s CPU 17.24s WALL ( 403 calls) cegterg:upda : 11.17s CPU 11.18s WALL ( 403 calls) cegterg:last : 6.16s CPU 6.16s WALL ( 170 calls) cdiaghg:chol : 4.41s CPU 4.37s WALL ( 573 calls) cdiaghg:inve : 3.64s CPU 3.65s WALL ( 573 calls) cdiaghg:para : 6.72s CPU 6.74s WALL ( 1146 calls) Called by h_psi: h_psi:vloc : 116.61s CPU 118.39s WALL ( 583 calls) h_psi:vnl : 42.37s CPU 42.45s WALL ( 583 calls) add_vuspsi : 21.96s CPU 22.02s WALL ( 583 calls) General routines calbec : 29.13s CPU 29.16s WALL ( 753 calls) fft : 0.31s CPU 0.32s WALL ( 542 calls) ffts : 0.08s CPU 0.07s WALL ( 140 calls) fftw : 135.94s CPU 137.78s WALL ( 602988 calls) interpolate : 0.14s CPU 0.14s WALL ( 140 calls) Parallel routines fft_scatter : 73.28s CPU 74.02s WALL ( 603670 calls) PWSCF : 5m58.45s CPU 6m 4.74s WALL This run was terminated on: 20:42:29 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=