Program PWSCF v.5.1.1 starts on 14Nov2015 at 15: 6:15 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 34 10 965 646 104 Max 46 35 11 968 667 107 Sum 2161 1663 499 46413 31595 5097 bravais-lattice index = 14 lattice parameter (alat) = 11.4876 a.u. unit-cell volume = 748.9805 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.487644 celldm(2)= 1.000000 celldm(3)= 0.570489 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 0.570489 ) 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 1.752884 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Co 9.00 58.93320 Co( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops. (no 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 inv. 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2191104), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4382209), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6573313), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8764418), wk = 0.0050000 k( 6) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2309401 0.2191104), wk = 0.0600000 k( 8) = ( 0.0000000 0.2309401 0.4382209), wk = 0.0600000 k( 9) = ( 0.0000000 0.2309401 0.6573313), wk = 0.0600000 k( 10) = ( 0.0000000 0.2309401 -0.8764418), wk = 0.0300000 k( 11) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4618802 0.2191104), wk = 0.0600000 k( 13) = ( 0.0000000 0.4618802 0.4382209), wk = 0.0600000 k( 14) = ( 0.0000000 0.4618802 0.6573313), wk = 0.0600000 k( 15) = ( 0.0000000 0.4618802 -0.8764418), wk = 0.0300000 k( 16) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.3464102 0.2191104), wk = 0.0600000 k( 18) = ( 0.2000000 0.3464102 0.4382209), wk = 0.0600000 k( 19) = ( 0.2000000 0.3464102 0.6573313), wk = 0.0600000 k( 20) = ( 0.2000000 0.3464102 -0.8764418), wk = 0.0300000 k( 21) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.5773503 0.2191104), wk = 0.0600000 k( 23) = ( 0.2000000 0.5773503 0.4382209), wk = 0.0600000 k( 24) = ( 0.2000000 0.5773503 0.6573313), wk = 0.0600000 k( 25) = ( 0.2000000 0.5773503 -0.8764418), wk = 0.0300000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0300000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0600000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0600000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0300000 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0300000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0600000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0600000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0300000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0300000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0600000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0600000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0300000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0300000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0600000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0600000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0300000 Dense grid: 46413 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 31595 G-vectors FFT dimensions: ( 50, 50, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 178, 86) NL pseudopotentials 0.33 Mb ( 89, 246) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 966) G-vector shells 0.00 Mb ( 452) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 178, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.65 Mb ( 246, 2, 86) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 71.99771, renormalised to 72.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 72.4 secs per-process dynamical memory: 51.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 89.1 secs total energy = -590.94692389 Ry Harris-Foulkes estimate = -591.70296939 Ry estimated scf accuracy < 1.61071573 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 2.9 total cpu time spent up to now is 105.9 secs total energy = -591.21115709 Ry Harris-Foulkes estimate = -591.79861018 Ry estimated scf accuracy < 2.56973330 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 2.0 total cpu time spent up to now is 119.1 secs total energy = -591.34624542 Ry Harris-Foulkes estimate = -591.73733515 Ry estimated scf accuracy < 3.94772959 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 1.0 total cpu time spent up to now is 129.7 secs total energy = -591.53644997 Ry Harris-Foulkes estimate = -591.54526095 Ry estimated scf accuracy < 0.02487848 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 3.7 total cpu time spent up to now is 151.5 secs total energy = -591.54782991 Ry Harris-Foulkes estimate = -591.55147634 Ry estimated scf accuracy < 0.05212786 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 2.0 total cpu time spent up to now is 164.0 secs total energy = -591.54648185 Ry Harris-Foulkes estimate = -591.55018466 Ry estimated scf accuracy < 0.02574132 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 1.0 total cpu time spent up to now is 176.3 secs total energy = -591.54766502 Ry Harris-Foulkes estimate = -591.54794458 Ry estimated scf accuracy < 0.00091920 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 3.3 total cpu time spent up to now is 196.7 secs total energy = -591.54789151 Ry Harris-Foulkes estimate = -591.54805637 Ry estimated scf accuracy < 0.00067815 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.42E-07, avg # of iterations = 1.2 total cpu time spent up to now is 207.5 secs total energy = -591.54792097 Ry Harris-Foulkes estimate = -591.54793958 Ry estimated scf accuracy < 0.00009192 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.8 total cpu time spent up to now is 220.8 secs total energy = -591.54793117 Ry Harris-Foulkes estimate = -591.54793324 Ry estimated scf accuracy < 0.00001104 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.6 total cpu time spent up to now is 237.7 secs total energy = -591.54793405 Ry Harris-Foulkes estimate = -591.54793420 Ry estimated scf accuracy < 0.00000123 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.4 total cpu time spent up to now is 251.4 secs total energy = -591.54793420 Ry Harris-Foulkes estimate = -591.54793426 Ry estimated scf accuracy < 0.00000039 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 1.7 total cpu time spent up to now is 262.7 secs total energy = -591.54793420 Ry Harris-Foulkes estimate = -591.54793423 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.1 total cpu time spent up to now is 274.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3963 PWs) bands (ev): -1.1547 -1.1547 0.7252 0.7252 1.3455 1.3455 6.5550 6.5550 6.6231 6.6231 6.6771 6.6771 6.7510 6.7510 8.3140 8.3140 9.1916 9.1916 9.2401 9.2401 9.4242 9.4242 9.4603 9.4603 10.2244 10.2244 10.2739 10.2739 10.5285 10.5285 10.6126 10.6126 10.6458 10.6458 10.8669 10.8669 10.8743 10.8743 10.8993 10.8993 10.9467 10.9467 11.1361 11.1361 11.7602 11.7602 11.8006 11.8006 11.8490 11.8490 12.0079 12.0079 12.0424 12.0424 12.0590 12.0590 12.1185 12.1185 12.3866 12.3866 12.3901 12.3901 12.5553 12.5553 12.6212 12.6212 12.6819 12.6819 12.6922 12.6922 12.8103 12.8103 13.0267 13.0267 13.1200 13.1200 15.8987 15.8987 16.0313 16.0313 16.0749 16.0749 16.1395 16.1395 17.0230 17.0230 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 0.9795 0.9795 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 0.2191 ( 3944 PWs) bands (ev): -0.9962 -0.9962 0.8086 0.8086 1.4225 1.4225 6.7004 6.7004 6.7699 6.7703 6.8219 6.8219 6.8969 6.8976 7.9769 7.9769 8.9892 8.9892 9.1603 9.1603 9.1999 9.2089 9.2915 9.2915 10.1790 10.1790 10.2216 10.2226 10.3748 10.3794 10.3794 10.4509 10.4517 10.4517 10.7906 10.7906 10.8440 10.8782 10.9398 10.9398 11.1172 11.1347 11.1447 11.1447 11.8691 11.8765 11.8781 11.8781 11.9022 11.9022 11.9831 11.9831 12.0315 12.0525 12.0695 12.0695 12.1024 12.1024 12.3565 12.3723 12.3723 12.4071 12.5257 12.5257 12.5920 12.5920 12.6324 12.6421 12.7824 12.7824 12.8687 12.8687 13.0608 13.0608 13.1253 13.1637 14.8052 14.8052 15.8488 15.8488 15.8655 15.8655 15.9543 15.9652 17.2452 17.2452 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 0.9997 0.9997 0.9702 0.6598 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 0.4382 ( 3956 PWs) bands (ev): -0.5434 -0.5434 0.9989 0.9989 1.6228 1.6228 7.0811 7.0811 7.1059 7.1059 7.1653 7.1655 7.2418 7.2418 7.2994 7.3011 7.8519 7.8519 8.8396 8.8396 9.0362 9.0362 9.0770 9.0936 10.1099 10.1099 10.1238 10.1424 10.1827 10.2036 10.2036 10.2615 10.3290 10.3290 10.7646 10.7646 10.8150 10.8902 10.9240 10.9240 11.2071 11.2322 11.2322 11.2547 11.6372 11.6372 11.9475 11.9628 11.9628 11.9999 12.0369 12.0369 12.0527 12.0527 12.1013 12.1013 12.1060 12.1120 12.3062 12.3062 12.3499 12.4104 12.4104 12.4280 12.5401 12.5491 12.5491 12.5583 13.0430 13.0430 13.0864 13.0864 13.1613 13.1613 13.1816 13.2509 14.0551 14.0551 14.6434 14.6434 15.5060 15.5060 15.5701 15.5788 17.4394 17.4425 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 0.9999 0.9999 0.9982 0.9982 0.6982 0.6982 0.3408 0.0032 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 0.6573 ( 3944 PWs) bands (ev): 0.1155 0.1155 1.0835 1.0835 1.8483 1.8483 6.2585 6.2585 6.7650 6.7650 7.5488 7.5488 7.6340 7.6353 7.7630 7.7630 7.8348 7.8368 8.3337 8.3337 8.8365 8.8365 8.8826 8.8963 10.0258 10.0258 10.0374 10.0668 10.2234 10.2338 10.2338 10.2772 10.3176 10.3176 10.6970 10.6970 10.7346 10.7853 11.0264 11.0264 11.2322 11.2322 11.2646 11.3163 11.4542 11.4542 11.6171 11.6171 11.7135 11.7484 11.7484 11.7625 12.0305 12.0305 12.2437 12.2437 12.2495 12.2596 12.3454 12.3454 12.3892 12.4409 12.4672 12.4672 12.4837 12.4971 12.5197 12.5197 13.2122 13.2122 13.2449 13.2968 13.2968 13.3067 13.3067 13.3078 13.8647 13.8647 13.9468 13.9468 14.9221 14.9221 14.9322 14.9367 16.0841 16.0882 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 0.0517 0.0517 0.0049 0.0001 0.0001 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 k = 0.0000 0.0000-0.8764 ( 3950 PWs) bands (ev): 0.7346 0.7346 0.8034 0.8034 1.9512 1.9512 6.0431 6.0431 6.1905 6.1905 7.7603 7.7603 7.8564 7.8564 8.1065 8.1065 8.1130 8.1130 8.1765 8.1765 8.6626 8.6626 8.7195 8.7195 10.0388 10.0388 10.0745 10.0745 10.2671 10.2671 10.2786 10.2786 10.3149 10.3149 10.6563 10.6563 10.7132 10.7132 11.1977 11.1977 11.2495 11.2495 11.2624 11.2624 11.3004 11.3004 11.4332 11.4332 11.5528 11.5528 11.5610 11.5610 12.0214 12.0214 12.2529 12.2529 12.2540 12.2540 12.3850 12.3850 12.4342 12.4342 12.4806 12.4806 12.5068 12.5068 12.5098 12.5098 13.2139 13.2139 13.2745 13.2745 13.3756 13.3756 13.5111 13.5111 13.5975 13.5975 13.8646 13.8646 14.6635 14.6635 14.6779 14.6779 15.6054 15.6055 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 0.0461 0.0461 0.0006 0.0006 0.0000 0.0000 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 ( 3943 PWs) bands (ev): -0.9911 -0.9911 0.5968 0.5971 1.1541 1.1546 5.9428 5.9456 6.2287 6.2310 7.4212 7.4309 7.6142 7.6231 8.3462 8.3463 8.8914 8.9002 9.2546 9.2649 9.4987 9.4997 9.5419 9.5451 10.1400 10.1566 10.2184 10.2367 10.3941 10.4265 10.5201 10.5482 10.6858 10.7087 10.7603 10.7855 10.9057 10.9406 10.9764 10.9777 11.0361 11.0541 11.2743 11.2961 11.5863 11.5911 11.8055 11.8284 11.8338 11.8498 11.8749 11.8929 11.9912 12.0083 12.0662 12.0818 12.2566 12.2797 12.2986 12.3077 12.4310 12.4326 12.5725 12.5733 12.6640 12.6657 12.7047 12.7059 12.8013 12.8014 13.0194 13.0204 13.1331 13.1333 13.2897 13.2912 15.0002 15.0086 15.5833 15.5967 16.0034 16.0036 16.6871 16.6878 17.0999 17.1050 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 0.9484 0.9474 0.0002 0.0002 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 0.2191 ( 3943 PWs) bands (ev): -0.8362 -0.8362 0.6896 0.6899 1.2406 1.2410 6.1021 6.1055 6.3610 6.3640 7.5382 7.5491 7.7121 7.7223 7.9488 7.9559 8.9161 8.9276 9.0565 9.0825 9.2639 9.2928 9.3013 9.3068 10.1056 10.1386 10.1570 10.1790 10.2862 10.2972 10.4209 10.4465 10.5241 10.5805 10.7613 10.7881 10.8687 10.8871 11.0174 11.0451 11.0795 11.1248 11.2135 11.2568 11.6665 11.6888 11.7629 11.8000 11.8927 11.9186 11.9472 11.9575 12.0488 12.0652 12.0875 12.1062 12.1622 12.1784 12.3576 12.3653 12.4007 12.4192 12.5113 12.5262 12.6260 12.6418 12.8142 12.8167 12.8867 12.9065 13.0523 13.0748 13.0927 13.0995 13.1998 13.2287 14.6645 14.6697 15.4456 15.4623 15.5255 15.5508 15.6350 15.6404 17.7316 17.7414 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 0.9999 0.9993 0.9972 0.9954 0.1198 0.0160 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 0.4382 ( 3950 PWs) bands (ev): -0.3960 -0.3960 0.9125 0.9128 1.4666 1.4669 6.4933 6.5126 6.6327 6.6525 7.1971 7.2182 7.7131 7.7191 7.8535 7.8802 8.1792 8.1957 8.7498 8.7545 8.9524 8.9797 9.0898 9.1154 10.0608 10.1010 10.1162 10.1432 10.2412 10.2696 10.3152 10.3424 10.3723 10.4121 10.7072 10.7257 10.8301 10.8557 11.0300 11.0619 11.1058 11.1516 11.1927 11.2137 11.4939 11.5216 11.8526 11.8624 11.9228 11.9376 11.9531 11.9781 12.0346 12.0536 12.1549 12.1868 12.1908 12.2037 12.3229 12.3381 12.4196 12.4448 12.4780 12.5093 12.6018 12.6153 12.7283 12.7480 12.9193 12.9447 13.1307 13.1686 13.2399 13.2483 13.4552 13.4822 14.0752 14.0782 14.4405 14.4409 15.2709 15.3142 15.3770 15.4288 17.1636 17.1685 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 0.9562 0.5738 0.0071 0.0038 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 0.6573 ( 3964 PWs) bands (ev): 0.2360 0.2360 1.0630 1.0631 1.7241 1.7242 6.0454 6.0500 6.6539 6.6580 7.2094 7.2418 7.4463 7.4558 7.9512 8.0188 8.2928 8.3016 8.3809 8.4326 8.8096 8.8549 8.9143 8.9488 10.0723 10.0987 10.1087 10.1403 10.2706 10.3028 10.3148 10.3328 10.3812 10.3886 10.6362 10.6428 10.7096 10.7391 11.0664 11.0875 11.1077 11.1646 11.1952 11.2374 11.3562 11.3895 11.5613 11.5701 11.6862 11.7043 11.7365 11.7537 12.0091 12.0219 12.2205 12.2498 12.2641 12.2919 12.3630 12.3774 12.4803 12.5061 12.5414 12.5505 12.5868 12.6348 12.6425 12.6625 12.9782 12.9882 13.1242 13.1544 13.4465 13.4669 13.6336 13.6750 13.8988 13.9234 14.1184 14.1273 14.8497 14.8600 15.0205 15.0391 16.3772 16.3921 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 0.9725 0.7927 0.0000 0.0000 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 0.2309-0.8764 ( 3948 PWs) bands (ev): 0.8250 0.8250 0.8408 0.8408 1.8431 1.8432 5.7831 5.7848 6.1605 6.1614 7.5891 7.5916 7.6893 7.7150 7.8675 7.9133 8.1902 8.2561 8.3956 8.4504 8.7595 8.7971 8.8759 8.9031 10.1198 10.1202 10.1571 10.1611 10.2856 10.3057 10.3289 10.3465 10.4018 10.4113 10.6035 10.6047 10.6670 10.6700 11.1113 11.1520 11.1843 11.1866 11.2330 11.2737 11.2905 11.2990 11.3846 11.3908 11.4810 11.4972 11.5095 11.5196 12.0012 12.0105 12.2198 12.2529 12.2840 12.3150 12.4016 12.4176 12.5086 12.5327 12.5604 12.5689 12.5851 12.5915 12.6253 12.6425 13.0031 13.0109 13.1036 13.1197 13.5209 13.5210 13.7060 13.7081 13.7666 13.7668 14.1987 14.2148 14.8090 14.8095 14.8989 14.9050 15.8873 15.8985 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 0.9938 0.9801 0.0000 0.0000 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 ( 3926 PWs) bands (ev): -0.5603 -0.5601 0.1982 0.1989 0.8645 0.8651 5.5576 5.5584 6.6038 6.6052 7.3947 7.4032 8.2684 8.2828 8.4059 8.4094 8.7548 8.7558 9.2973 9.3033 9.5954 9.5988 9.7527 9.7574 10.0199 10.0356 10.0911 10.1048 10.3864 10.3967 10.4408 10.4485 10.8492 10.8687 10.8908 10.9063 10.9264 10.9436 10.9783 11.0299 11.1692 11.1711 11.2314 11.2487 11.4215 11.4234 11.7152 11.7258 11.7987 11.8340 11.8863 11.8922 11.9243 11.9437 12.1375 12.1834 12.1968 12.2141 12.3769 12.3927 12.4034 12.4102 12.6697 12.6837 12.7202 12.7299 12.8228 12.8337 12.9579 12.9718 13.0462 13.0533 13.3941 13.3948 14.2151 14.2174 14.3539 14.3766 14.8195 14.8417 15.3251 15.3267 16.3087 16.3091 17.0207 17.0219 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 0.9999 0.9998 0.0000 0.0000 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 0.2191 ( 3930 PWs) bands (ev): -0.4176 -0.4174 0.3180 0.3187 0.9590 0.9597 5.7220 5.7231 6.6786 6.6789 7.3979 7.4053 7.9727 8.0155 8.4152 8.4409 8.8156 8.8277 9.0590 9.1070 9.2697 9.2784 9.5764 9.6086 9.9741 9.9873 10.1286 10.1429 10.2956 10.3257 10.4573 10.4701 10.7511 10.7765 10.8011 10.8191 10.9346 10.9454 10.9818 11.0112 11.0602 11.0940 11.2047 11.2740 11.4546 11.4915 11.7309 11.7687 11.8357 11.8439 11.8742 11.9151 12.0814 12.1008 12.1222 12.1403 12.1824 12.2142 12.3411 12.3511 12.4365 12.4577 12.5951 12.6153 12.6625 12.7063 12.8702 12.8904 13.0965 13.1344 13.1624 13.1864 13.6031 13.6080 13.7026 13.7049 14.2414 14.2617 14.6646 14.6681 15.0210 15.0544 15.3136 15.3252 17.3955 17.4017 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 0.9963 0.9432 0.6804 0.2672 0.0000 0.0000 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 0.4382 ( 3938 PWs) bands (ev): -0.0191 -0.0189 0.6357 0.6364 1.2040 1.2047 6.1358 6.1475 6.5884 6.6084 7.1089 7.1214 7.7626 7.7709 8.2822 8.3249 8.5250 8.5592 8.6581 8.6768 8.8963 8.9145 9.2784 9.3070 10.0695 10.0851 10.1973 10.2147 10.2760 10.2989 10.4392 10.4522 10.5518 10.5913 10.6997 10.7288 10.8520 10.8721 10.9099 10.9743 11.0119 11.0624 11.1427 11.2084 11.3682 11.4056 11.6517 11.6698 11.9128 11.9294 11.9435 11.9718 12.0286 12.0494 12.2020 12.2279 12.2640 12.2812 12.3412 12.3789 12.4820 12.5039 12.5898 12.5934 12.6227 12.6670 12.8809 12.9075 13.0377 13.0648 13.1639 13.2036 13.5591 13.5851 13.8419 13.8515 14.1537 14.1841 14.2313 14.2444 14.6714 14.6823 15.1882 15.2052 16.7630 16.7723 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 0.9996 0.6561 0.0935 0.0000 0.0000 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 0.6573 ( 3949 PWs) bands (ev): 0.5187 0.5189 0.9879 0.9884 1.4733 1.4738 5.7463 5.7539 6.5406 6.5459 6.8940 6.9421 7.4842 7.5360 8.1240 8.1610 8.3401 8.3758 8.5624 8.6136 8.8446 8.8616 9.1267 9.1445 10.1870 10.2099 10.2587 10.2681 10.3415 10.3606 10.4140 10.4321 10.4534 10.4942 10.6080 10.6328 10.6758 10.7011 10.9324 10.9584 11.0296 11.0613 11.0946 11.1714 11.2477 11.3226 11.4258 11.4473 11.7183 11.7307 11.7564 11.7809 11.9898 12.0106 12.2397 12.2595 12.3337 12.3755 12.4152 12.4354 12.5426 12.5657 12.6104 12.6469 12.6637 12.7159 12.7914 12.8121 12.8810 12.9034 12.9490 12.9720 13.7786 13.7939 13.9400 13.9475 13.9734 13.9977 14.5678 14.5908 14.8145 14.8230 15.2082 15.2217 16.5983 16.6096 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 0.0000 0.0000 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 0.4619-0.8764 ( 3946 PWs) bands (ev): 0.8607 0.8607 1.0939 1.0941 1.5920 1.5923 5.3986 5.4000 6.1562 6.1580 7.1226 7.1299 7.5121 7.5227 8.2179 8.2323 8.2714 8.2899 8.6137 8.6417 8.7113 8.7379 9.1148 9.1222 10.2573 10.2860 10.3026 10.3150 10.3558 10.3818 10.4176 10.4330 10.4943 10.4943 10.5142 10.5196 10.6058 10.6099 10.9274 10.9715 11.0487 11.0920 11.1602 11.1637 11.2994 11.3096 11.3186 11.3284 11.4812 11.4899 11.5321 11.5354 11.9989 12.0047 12.2500 12.2699 12.3893 12.4044 12.4654 12.4696 12.5625 12.5723 12.6393 12.6692 12.6831 12.7065 12.7369 12.7503 12.8428 12.8549 12.9240 12.9516 13.7238 13.7322 13.8307 13.8350 14.1428 14.1712 14.9249 14.9405 14.9495 14.9613 15.2247 15.2341 16.4908 16.5285 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 0.0000 0.0000 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 ( 3925 PWs) bands (ev): -0.6896 -0.6896 0.3959 0.3959 0.8317 0.8317 5.9529 5.9529 6.0868 6.0868 7.4989 7.4989 8.2545 8.2545 8.3941 8.3941 8.7226 8.7226 9.3229 9.3229 9.5724 9.5724 9.6891 9.6891 10.0734 10.0734 10.1770 10.1770 10.2324 10.2324 10.6038 10.6038 10.6406 10.6406 10.8155 10.8155 10.9991 10.9991 11.0719 11.0719 11.1434 11.1434 11.3518 11.3518 11.4526 11.4526 11.6003 11.6003 11.9040 11.9040 11.9196 11.9196 11.9497 11.9497 12.0503 12.0503 12.2096 12.2096 12.3924 12.3924 12.4140 12.4140 12.6592 12.6592 12.7240 12.7240 12.7980 12.7980 12.9411 12.9411 13.0159 13.0159 13.3602 13.3602 13.9351 13.9351 14.4932 14.4932 15.1751 15.1751 15.7803 15.7803 16.1060 16.1060 17.1640 17.1640 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 0.0000 0.0000 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 0.2191 ( 3936 PWs) bands (ev): -0.5427 -0.5427 0.5024 0.5025 0.9330 0.9332 6.0708 6.0735 6.2263 6.2293 7.5305 7.5314 7.9859 8.0059 8.3246 8.3272 8.7402 8.7826 9.1973 9.2200 9.3460 9.3554 9.3791 9.3895 10.0275 10.0457 10.1625 10.1745 10.2436 10.2515 10.5073 10.5107 10.5395 10.5469 10.8174 10.8291 10.9377 10.9446 11.0392 11.0457 11.1063 11.1327 11.2699 11.2997 11.4824 11.5262 11.6652 11.6693 11.9349 11.9476 11.9709 11.9764 11.9941 12.0374 12.0818 12.1133 12.1441 12.1657 12.3565 12.3747 12.4175 12.4411 12.6064 12.6261 12.6658 12.6929 12.8780 12.8932 13.0214 13.0282 13.1066 13.1175 13.5097 13.5242 13.5400 13.5547 14.4266 14.4346 15.0297 15.0408 15.0799 15.0941 15.3226 15.3300 17.6695 17.6744 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 0.9923 0.9830 0.0000 0.0000 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 0.4382 ( 3943 PWs) bands (ev): -0.1298 -0.1297 0.7744 0.7746 1.2015 1.2018 6.2234 6.2323 6.6047 6.6132 7.1319 7.1481 7.6642 7.6682 8.3384 8.3695 8.4154 8.4375 8.6523 8.6660 8.9616 8.9716 9.2140 9.2203 10.0847 10.1103 10.1884 10.2015 10.2811 10.3067 10.3965 10.4030 10.4285 10.4292 10.7615 10.7683 10.8126 10.8424 10.9756 10.9975 11.0766 11.1032 11.2112 11.2319 11.3265 11.3834 11.7152 11.7156 11.9261 11.9283 11.9739 11.9782 12.0360 12.0456 12.1593 12.1920 12.2667 12.2779 12.3031 12.3422 12.4743 12.4797 12.5543 12.5793 12.6574 12.6843 12.9276 12.9534 12.9609 12.9725 13.0602 13.0615 13.5637 13.5917 13.8706 13.9009 14.0114 14.0288 14.1720 14.1744 14.9528 14.9731 15.3033 15.3047 16.8184 16.8262 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 0.9997 0.9997 0.0000 0.0000 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 0.6573 ( 3942 PWs) bands (ev): 0.4411 0.4412 1.0335 1.0336 1.5143 1.5146 5.7504 5.7546 6.5917 6.5962 7.0274 7.0483 7.5487 7.5537 7.9320 7.9745 8.4049 8.4187 8.5691 8.6061 8.7988 8.8045 9.1201 9.1213 10.1758 10.1956 10.2624 10.2667 10.2935 10.3140 10.3798 10.3923 10.4125 10.4360 10.6452 10.6503 10.6783 10.7072 10.9391 10.9603 11.1029 11.1049 11.1735 11.1802 11.2415 11.2858 11.4726 11.4768 11.7077 11.7137 11.7494 11.7650 11.9975 12.0005 12.2547 12.2602 12.3407 12.3526 12.3702 12.3872 12.5421 12.5697 12.5955 12.5985 12.7049 12.7396 12.7497 12.7653 12.8946 12.9051 12.9924 13.0007 13.6756 13.6858 13.7643 13.7693 14.2311 14.2610 14.4143 14.4264 14.8008 14.8016 15.1510 15.1610 16.1576 16.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8764 ( 3958 PWs) bands (ev): 0.8537 0.8537 1.0261 1.0261 1.6621 1.6621 5.4376 5.4376 6.1803 6.1803 7.1254 7.1254 7.8334 7.8334 7.8836 7.8836 8.4225 8.4225 8.5179 8.5179 8.7292 8.7292 9.1098 9.1098 10.2451 10.2451 10.2824 10.2824 10.3045 10.3045 10.4329 10.4329 10.4832 10.4832 10.5303 10.5303 10.6252 10.6252 10.9572 10.9572 11.1265 11.1265 11.1724 11.1724 11.3063 11.3063 11.3364 11.3364 11.4847 11.4847 11.5214 11.5214 11.9875 11.9875 12.2706 12.2706 12.3761 12.3761 12.4295 12.4295 12.5808 12.5808 12.6541 12.6541 12.6818 12.6818 12.7167 12.7167 12.8598 12.8598 12.9653 12.9653 13.7068 13.7068 13.9456 13.9456 13.9811 13.9811 14.5116 14.5116 14.9446 14.9446 15.2985 15.2985 16.3139 16.3139 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 0.0000 0.0000 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 ( 3936 PWs) bands (ev): -0.3353 -0.3353 0.1396 0.1396 0.5866 0.5866 5.8769 5.8769 6.6971 6.6971 6.7574 6.7574 8.4224 8.4224 8.6170 8.6170 8.8339 8.8339 9.3177 9.3177 9.6687 9.6687 9.7755 9.7755 9.8621 9.8621 10.2100 10.2100 10.3941 10.3941 10.5387 10.5387 10.6418 10.6418 10.7161 10.7161 11.0420 11.0420 11.1201 11.1201 11.2194 11.2194 11.3354 11.3354 11.5421 11.5421 11.6241 11.6241 11.7425 11.7425 11.7693 11.7693 11.9922 11.9922 12.1599 12.1599 12.2243 12.2243 12.2514 12.2514 12.4745 12.4745 12.7399 12.7399 12.7588 12.7588 12.8471 12.8471 12.9097 12.9097 13.0857 13.0857 13.8408 13.8408 14.4603 14.4603 14.6526 14.6526 14.8769 14.8769 14.9918 14.9918 15.8098 15.8098 16.7496 16.7496 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 0.9983 0.9983 0.0000 0.0000 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 0.2191 ( 3936 PWs) bands (ev): -0.2024 -0.2024 0.2662 0.2663 0.6950 0.6952 6.0035 6.0038 6.7776 6.7779 6.8008 6.8013 8.0786 8.0964 8.6551 8.6621 8.7950 8.8028 9.2119 9.2457 9.3205 9.3358 9.5392 9.5737 9.8864 9.8911 10.2475 10.2558 10.3526 10.3791 10.4863 10.5140 10.5848 10.5968 10.6495 10.6558 10.9610 10.9960 11.0598 11.0766 11.1710 11.1847 11.2931 11.2982 11.4273 11.4767 11.7022 11.7319 11.8272 11.8311 11.8761 11.8845 12.0445 12.0695 12.1099 12.1270 12.2044 12.2276 12.2590 12.2683 12.4658 12.4824 12.6624 12.6858 12.7043 12.7434 12.9091 12.9248 13.0423 13.0603 13.1282 13.1464 14.0134 14.0498 14.1558 14.1760 14.2726 14.2982 14.5099 14.5196 14.9379 14.9623 14.9626 14.9870 17.1343 17.1354 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 0.9999 0.9997 0.9633 0.8734 0.0000 0.0000 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 0.4382 ( 3940 PWs) bands (ev): 0.1626 0.1626 0.6091 0.6094 0.9816 0.9820 6.1535 6.1610 6.6981 6.7149 6.9502 6.9511 7.7288 7.7342 8.3620 8.3871 8.4449 8.4560 8.7957 8.7988 8.9862 8.9913 9.2993 9.3162 10.0338 10.0368 10.2694 10.3167 10.3438 10.3463 10.4479 10.4486 10.5420 10.5655 10.6292 10.6388 10.7922 10.8233 10.9334 10.9690 11.0632 11.0676 11.2234 11.2283 11.3374 11.3895 11.6006 11.6269 11.9276 11.9449 11.9588 11.9618 12.0249 12.0354 12.1793 12.1971 12.2267 12.2684 12.3248 12.3507 12.5245 12.5300 12.6149 12.6257 12.6498 12.7011 12.9425 12.9488 13.0926 13.0935 13.1233 13.1266 13.6690 13.7182 13.7479 13.8051 13.9917 13.9948 14.7087 14.7156 14.7739 14.7802 15.2409 15.2597 17.1144 17.1229 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 0.9972 0.9970 0.9742 0.9673 0.0000 0.0000 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 0.6573 ( 3955 PWs) bands (ev): 0.6265 0.6266 1.0288 1.0291 1.3104 1.3108 5.5818 5.5850 6.6116 6.6139 6.8548 6.8807 7.6409 7.6684 8.1472 8.1491 8.2139 8.2266 8.6442 8.6497 8.8359 8.8369 9.2490 9.2539 10.1682 10.1707 10.3231 10.3594 10.3607 10.3682 10.3910 10.4067 10.5647 10.5711 10.5933 10.6206 10.6337 10.6649 10.8576 10.9057 10.9967 10.9990 11.1481 11.1710 11.2457 11.3065 11.3922 11.4192 11.7282 11.7390 11.7415 11.7635 11.9826 11.9910 12.2724 12.2830 12.3591 12.3868 12.4203 12.4254 12.5749 12.5905 12.6405 12.6406 12.6617 12.6907 12.8176 12.8180 12.8952 12.9172 12.9295 12.9339 13.7851 13.7879 13.9367 13.9693 14.0759 14.1017 14.4971 14.4987 15.1229 15.1278 15.5332 15.5450 16.1727 16.1812 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 0.0000 0.0000 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 0.5774-0.8764 ( 3950 PWs) bands (ev): 0.8717 0.8717 1.2381 1.2381 1.4579 1.4579 5.2233 5.2233 6.2837 6.2837 6.7664 6.7664 7.7949 7.7949 8.2452 8.2452 8.4633 8.4633 8.4924 8.4924 8.6454 8.6454 9.2446 9.2446 10.2485 10.2485 10.3632 10.3633 10.3754 10.3754 10.4746 10.4746 10.5013 10.5013 10.5270 10.5270 10.5783 10.5783 10.8836 10.8836 11.0153 11.0153 11.1486 11.1486 11.2987 11.2987 11.3191 11.3191 11.4978 11.4978 11.5300 11.5300 11.9777 11.9777 12.3127 12.3127 12.4298 12.4298 12.4610 12.4610 12.6201 12.6201 12.6669 12.6669 12.7063 12.7063 12.7493 12.7493 12.8337 12.8337 12.8571 12.8571 13.8252 13.8252 14.1429 14.1429 14.2338 14.2338 14.4327 14.4327 14.9048 14.9048 15.6959 15.6959 15.8380 15.8380 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 0.0000 0.0000 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 13.1727 ev ! total energy = -591.54793421 Ry Harris-Foulkes estimate = -591.54793422 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.03641899 Ry hartree contribution = 126.59556518 Ry xc contribution = -258.59337777 Ry ewald contribution = -393.51332358 Ry smearing contrib. (-TS) = -0.00037904 Ry convergence has been achieved in 14 iterations Writing output data file CoNiAs.save init_run : 8.21s CPU 30.26s WALL ( 1 calls) electrons : 197.45s CPU 202.38s WALL ( 1 calls) Called by init_run: wfcinit : 5.47s CPU 8.00s WALL ( 1 calls) potinit : 0.52s CPU 2.50s WALL ( 1 calls) Called by electrons: c_bands : 167.63s CPU 168.97s WALL ( 14 calls) sum_band : 24.05s CPU 24.70s WALL ( 14 calls) v_of_rho : 0.28s CPU 1.28s WALL ( 15 calls) v_h : 0.06s CPU 0.10s WALL ( 15 calls) v_xc : 0.22s CPU 0.87s WALL ( 15 calls) newd : 5.13s CPU 5.65s WALL ( 15 calls) mix_rho : 0.43s CPU 2.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.32s WALL ( 725 calls) cegterg : 162.02s CPU 163.28s WALL ( 350 calls) Called by sum_band: sum_band:bec : 3.82s CPU 3.88s WALL ( 350 calls) addusdens : 1.51s CPU 1.55s WALL ( 14 calls) Called by *egterg: h_psi : 79.11s CPU 80.68s WALL ( 1187 calls) s_psi : 13.70s CPU 13.87s WALL ( 1187 calls) g_psi : 0.11s CPU 0.12s WALL ( 812 calls) cdiaghg : 44.59s CPU 45.83s WALL ( 1162 calls) cegterg:over : 12.12s CPU 11.96s WALL ( 812 calls) cegterg:upda : 2.28s CPU 2.46s WALL ( 812 calls) cegterg:last : 1.39s CPU 1.46s WALL ( 350 calls) Called by h_psi: h_psi:vloc : 54.51s CPU 55.14s WALL ( 1187 calls) h_psi:vnl : 24.52s CPU 25.37s WALL ( 1187 calls) add_vuspsi : 10.05s CPU 10.39s WALL ( 1187 calls) General routines calbec : 20.31s CPU 20.66s WALL ( 1537 calls) fft : 1.17s CPU 3.02s WALL ( 449 calls) ffts : 0.06s CPU 0.06s WALL ( 116 calls) fftw : 63.45s CPU 64.06s WALL ( 360704 calls) interpolate : 0.29s CPU 0.49s WALL ( 116 calls) Parallel routines fft_scatter : 41.12s CPU 41.32s WALL ( 361269 calls) PWSCF : 3m35.28s CPU 4m47.32s WALL This run was terminated on: 15:11: 1 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=