Program PWSCF v.5.1.1 starts on 28Aug2015 at 1:32: 8 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 59 17 5 2112 313 54 Max 60 18 6 2118 331 57 Sum 2869 817 253 101549 15353 2637 bravais-lattice index = 14 lattice parameter (alat) = 7.2023 a.u. unit-cell volume = 264.1817 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 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)= 7.202323 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 101549 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 15353 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 82, 42) NL pseudopotentials 0.05 Mb ( 41, 82) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2113) G-vector shells 0.00 Mb ( 607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 82, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.11 Mb ( 82, 2, 42) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 33.99830, renormalised to 34.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 57.3 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 69.8 secs total energy = -431.89916411 Ry Harris-Foulkes estimate = -432.24652729 Ry estimated scf accuracy < 0.75495354 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 3.6 total cpu time spent up to now is 82.8 secs total energy = -431.69089696 Ry Harris-Foulkes estimate = -433.09416120 Ry estimated scf accuracy < 13.89032376 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 3.2 total cpu time spent up to now is 91.9 secs total energy = -432.19680518 Ry Harris-Foulkes estimate = -432.21076936 Ry estimated scf accuracy < 0.07962342 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 2.1 total cpu time spent up to now is 99.2 secs total energy = -432.19500955 Ry Harris-Foulkes estimate = -432.20242307 Ry estimated scf accuracy < 0.01917621 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 3.1 total cpu time spent up to now is 108.8 secs total energy = -432.19527090 Ry Harris-Foulkes estimate = -432.20089558 Ry estimated scf accuracy < 0.02652864 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 2.8 total cpu time spent up to now is 117.1 secs total energy = -432.19866378 Ry Harris-Foulkes estimate = -432.19893988 Ry estimated scf accuracy < 0.00341392 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.1 total cpu time spent up to now is 123.4 secs total energy = -432.19859868 Ry Harris-Foulkes estimate = -432.19876229 Ry estimated scf accuracy < 0.00143367 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-06, avg # of iterations = 1.9 total cpu time spent up to now is 130.3 secs total energy = -432.19869063 Ry Harris-Foulkes estimate = -432.19869272 Ry estimated scf accuracy < 0.00001681 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.94E-08, avg # of iterations = 4.3 total cpu time spent up to now is 142.8 secs total energy = -432.19872305 Ry Harris-Foulkes estimate = -432.19871157 Ry estimated scf accuracy < 0.00009471 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.94E-08, avg # of iterations = 1.9 total cpu time spent up to now is 149.7 secs total energy = -432.19874566 Ry Harris-Foulkes estimate = -432.19872712 Ry estimated scf accuracy < 0.00000194 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-09, avg # of iterations = 3.2 total cpu time spent up to now is 158.2 secs total energy = -432.19875509 Ry Harris-Foulkes estimate = -432.19874587 Ry estimated scf accuracy < 0.00000335 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-09, avg # of iterations = 1.0 total cpu time spent up to now is 164.6 secs total energy = -432.19875394 Ry Harris-Foulkes estimate = -432.19875533 Ry estimated scf accuracy < 0.00000105 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 2.1 total cpu time spent up to now is 172.4 secs total energy = -432.19875749 Ry Harris-Foulkes estimate = -432.19875407 Ry estimated scf accuracy < 0.00000236 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 178.7 secs total energy = -432.19875916 Ry Harris-Foulkes estimate = -432.19875751 Ry estimated scf accuracy < 0.00000132 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 184.9 secs total energy = -432.19875971 Ry Harris-Foulkes estimate = -432.19875916 Ry estimated scf accuracy < 0.00000065 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 191.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -64.7019 -64.7019 -64.2942 -64.2942 -34.3659 -34.3659 -33.9025 -33.9025 -33.1113 -33.1113 -33.1113 -33.1113 -32.6334 -32.6334 -32.6334 -32.6334 3.1810 3.1810 11.6775 11.6775 11.7383 11.7383 11.7383 11.7383 12.0915 12.0915 12.0915 12.0915 13.4002 13.4002 13.4002 13.4002 13.4105 13.4105 15.7156 15.7156 15.7156 15.7156 19.7225 19.7225 19.9013 19.9013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1913 PWs) bands (ev): -64.6991 -64.6991 -64.2970 -64.2970 -34.3619 -34.3619 -33.9157 -33.9157 -33.1165 -33.1165 -33.0961 -33.0961 -32.6413 -32.6413 -32.6284 -32.6284 3.4065 3.4065 11.4257 11.4257 11.4567 11.4701 11.5402 11.5402 12.4378 12.4483 12.4483 12.4596 13.0771 13.0771 13.3806 13.3806 13.3832 13.3906 15.6910 15.6940 15.6940 15.6953 18.6188 18.6188 19.7074 19.7076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1928 PWs) bands (ev): -64.6920 -64.6920 -64.3042 -64.3042 -34.3516 -34.3516 -33.9473 -33.9473 -33.1285 -33.1285 -33.0588 -33.0588 -32.6618 -32.6618 -32.6167 -32.6167 4.0427 4.0427 10.7321 10.7321 11.1718 11.1718 11.1923 11.2023 12.6650 12.6650 12.7276 12.7444 12.7569 12.7569 13.5518 13.5518 13.5821 13.5866 15.6106 15.6136 15.6136 15.6162 17.3245 17.3245 19.4948 19.4950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1916 PWs) bands (ev): -64.6846 -64.6846 -64.3116 -64.3116 -34.3400 -34.3400 -33.9789 -33.9789 -33.1400 -33.1400 -33.0194 -33.0194 -32.6854 -32.6854 -32.6054 -32.6054 4.9208 4.9208 9.4699 9.4699 11.0311 11.0311 11.0537 11.0591 12.6691 12.6749 12.6751 12.6751 12.7043 12.7043 14.1375 14.1375 14.1529 14.1553 15.4233 15.4233 15.4333 15.4366 16.1437 16.1437 19.2057 19.2059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1916 PWs) bands (ev): -64.6815 -64.6815 -64.3147 -64.3147 -34.3347 -34.3347 -33.9922 -33.9922 -33.1447 -33.1447 -33.0021 -33.0021 -32.6966 -32.6966 -32.6009 -32.6009 5.4587 5.4587 8.7589 8.7589 10.9913 10.9913 11.0161 11.0161 12.6106 12.6106 12.6126 12.6126 12.8236 12.8236 14.5407 14.5407 14.5525 14.5525 15.2074 15.2074 15.2445 15.2445 15.5984 15.5984 19.0528 19.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0241 0.0241 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1913 PWs) bands (ev): -64.6991 -64.6991 -64.2970 -64.2970 -34.3619 -34.3619 -33.9157 -33.9157 -33.1165 -33.1165 -33.0961 -33.0961 -32.6413 -32.6413 -32.6284 -32.6284 3.4065 3.4065 11.4257 11.4257 11.4567 11.4701 11.5402 11.5402 12.4378 12.4483 12.4483 12.4596 13.0771 13.0771 13.3806 13.3806 13.3832 13.3906 15.6910 15.6940 15.6940 15.6953 18.6188 18.6188 19.7074 19.7076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1928 PWs) bands (ev): -64.6981 -64.6981 -64.2980 -64.2980 -34.3606 -34.3606 -33.9201 -33.9201 -33.1088 -33.1088 -33.1009 -33.1009 -32.6372 -32.6372 -32.6330 -32.6330 3.4797 3.4797 10.9347 10.9347 11.8079 11.8079 11.8478 11.8478 12.2311 12.2311 12.5845 12.5845 13.0808 13.0808 13.2989 13.2989 13.3199 13.3199 15.5887 15.5887 15.7538 15.7538 18.7839 18.7839 19.2109 19.2113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1934 PWs) bands (ev): -64.6924 -64.6924 -64.3038 -64.3038 -34.3537 -34.3508 -33.9483 -33.9427 -33.1199 -33.1179 -33.0751 -33.0675 -32.6556 -32.6515 -32.6234 -32.6222 3.9725 3.9734 10.4499 10.4545 11.6013 11.6185 11.6572 11.6647 12.5868 12.5964 12.6357 12.6390 12.9216 12.9323 13.3069 13.3220 13.3658 13.3783 15.4406 15.4412 15.7314 15.7328 17.7153 17.7181 18.6824 18.6848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1922 PWs) bands (ev): -64.6850 -64.6850 -64.3112 -64.3112 -34.3446 -34.3369 -33.9841 -33.9702 -33.1340 -33.1320 -33.0385 -33.0222 -32.6830 -32.6736 -32.6101 -32.6089 4.7650 4.7680 9.7961 9.7986 11.0135 11.0274 11.3901 11.3938 12.5752 12.5810 12.6556 12.6643 12.9318 12.9320 13.6783 13.6900 13.9814 13.9859 15.2342 15.2356 15.6061 15.6090 16.4488 16.4512 18.2778 18.2803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1925 PWs) bands (ev): -64.6804 -64.6804 -64.3158 -64.3158 -34.3388 -34.3270 -34.0068 -33.9865 -33.1424 -33.1411 -33.0141 -32.9912 -32.7035 -32.6896 -32.6018 -32.6011 5.4673 5.4736 9.0247 9.0292 10.8451 10.8496 11.1570 11.1574 12.6669 12.6700 12.6988 12.7017 12.8134 12.8160 14.2192 14.2262 14.4448 14.4495 15.1590 15.1634 15.2613 15.2614 15.6614 15.6642 17.9883 18.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9660 0.9526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1928 PWs) bands (ev): -64.6815 -64.6815 -64.3148 -64.3148 -34.3405 -34.3290 -34.0023 -33.9821 -33.1414 -33.1409 -33.0178 -32.9963 -32.7001 -32.6876 -32.6024 -32.6023 5.2920 5.2978 9.2398 9.2453 10.9783 10.9814 11.0075 11.0110 12.6309 12.6381 12.7653 12.7703 12.8040 12.8072 14.0806 14.0877 14.3786 14.3884 14.9712 14.9722 15.5208 15.5264 15.8523 15.8550 17.7800 17.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1919 PWs) bands (ev): -64.6875 -64.6875 -64.3087 -64.3087 -34.3485 -34.3411 -33.9734 -33.9596 -33.1323 -33.1323 -33.0462 -33.0325 -32.6768 -32.6699 -32.6114 -32.6111 4.4837 4.4865 10.1871 10.1883 10.9529 10.9560 11.4234 11.4321 12.5116 12.5158 12.7457 12.7501 12.9758 12.9765 13.5779 13.5828 13.6942 13.7088 15.2889 15.2913 15.7114 15.7167 16.8938 16.9029 17.9675 17.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1923 PWs) bands (ev): -64.6948 -64.6948 -64.3014 -64.3014 -34.3572 -34.3544 -33.9378 -33.9322 -33.1214 -33.1213 -33.0790 -33.0738 -32.6528 -32.6506 -32.6227 -32.6225 3.7669 3.7678 10.9433 10.9554 11.1035 11.1075 11.8360 11.8472 12.4522 12.4891 12.7754 12.7911 12.8377 12.8408 13.3122 13.3343 13.3845 13.3861 15.5328 15.5371 15.7441 15.7483 18.0795 18.0869 18.5767 18.5807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1928 PWs) bands (ev): -64.6920 -64.6920 -64.3042 -64.3042 -34.3516 -34.3516 -33.9473 -33.9473 -33.1285 -33.1285 -33.0588 -33.0588 -32.6618 -32.6618 -32.6167 -32.6167 4.0427 4.0427 10.7321 10.7321 11.1718 11.1718 11.1923 11.2023 12.6650 12.6650 12.7276 12.7444 12.7569 12.7569 13.5518 13.5518 13.5821 13.5866 15.6106 15.6136 15.6136 15.6162 17.3245 17.3245 19.4948 19.4952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1934 PWs) bands (ev): -64.6924 -64.6924 -64.3038 -64.3038 -34.3537 -34.3508 -33.9483 -33.9427 -33.1199 -33.1179 -33.0751 -33.0675 -32.6556 -32.6515 -32.6234 -32.6222 3.9725 3.9734 10.4499 10.4545 11.6013 11.6185 11.6572 11.6647 12.5868 12.5964 12.6357 12.6390 12.9216 12.9323 13.3069 13.3220 13.3658 13.3783 15.4406 15.4412 15.7314 15.7328 17.7153 17.7181 18.6824 18.6848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1924 PWs) bands (ev): -64.6886 -64.6886 -64.3076 -64.3076 -34.3464 -34.3464 -33.9624 -33.9624 -33.1018 -33.1018 -33.0782 -33.0782 -32.6455 -32.6455 -32.6326 -32.6326 4.2934 4.2934 9.9746 9.9746 12.1071 12.1071 12.1469 12.1469 12.3814 12.3814 12.6348 12.6348 13.0242 13.0242 13.1316 13.1316 13.1673 13.1673 15.2221 15.2221 15.6908 15.6908 17.7184 17.7184 17.8015 17.8015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1921 PWs) bands (ev): -64.6825 -64.6825 -64.3137 -64.3137 -34.3406 -34.3326 -33.9951 -33.9811 -33.1184 -33.1083 -33.0599 -33.0350 -32.6722 -32.6576 -32.6233 -32.6173 4.9084 4.9113 9.6466 9.6495 11.5538 11.5745 11.9793 11.9849 12.5280 12.5382 12.7499 12.7652 13.0776 13.0810 13.1803 13.1915 13.6292 13.6393 14.9663 14.9695 15.5850 15.5862 16.5643 16.5772 17.1873 17.1888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1917 PWs) bands (ev): -64.6778 -64.6778 -64.3184 -64.3184 -34.3371 -34.3197 -34.0223 -33.9932 -33.1340 -33.1256 -33.0314 -32.9914 -32.7022 -32.6777 -32.6087 -32.6041 5.5412 5.5493 9.4859 9.4874 10.7848 10.8003 11.5876 11.5888 12.6468 12.6485 12.8243 12.8342 12.9796 12.9925 13.5360 13.5425 14.2203 14.2287 14.9543 14.9652 15.3107 15.3115 15.7033 15.7158 16.7035 16.7458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1920 PWs) bands (ev): -64.6773 -64.6773 -64.3189 -64.3189 -34.3382 -34.3169 -34.0272 -33.9918 -33.1406 -33.1357 -33.0190 -32.9755 -32.7143 -32.6876 -32.6017 -32.5994 5.6717 5.6829 9.5402 9.5497 10.5217 10.5263 11.2103 11.2119 12.6422 12.6473 12.9000 12.9061 13.0147 13.0258 13.8896 13.9030 14.1118 14.1153 14.7099 14.7115 15.5034 15.5162 15.6731 15.6856 16.4782 16.5218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1923 PWs) bands (ev): -64.6815 -64.6815 -64.3148 -64.3148 -34.3430 -34.3266 -34.0064 -33.9779 -33.1381 -33.1365 -33.0279 -32.9968 -32.6998 -32.6822 -32.6040 -32.6036 5.1513 5.1589 9.7842 9.7923 10.9504 10.9617 10.9836 10.9932 12.5931 12.6146 12.8168 12.8297 13.1683 13.1868 13.5394 13.5640 14.0101 14.0254 14.7821 14.7844 15.7076 15.7164 16.3862 16.4040 16.6735 16.7202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1919 PWs) bands (ev): -64.6875 -64.6875 -64.3087 -64.3087 -34.3485 -34.3411 -33.9734 -33.9596 -33.1323 -33.1323 -33.0462 -33.0325 -32.6768 -32.6699 -32.6114 -32.6111 4.4837 4.4865 10.1871 10.1883 10.9529 10.9560 11.4234 11.4321 12.5116 12.5158 12.7457 12.7501 12.9758 12.9765 13.5779 13.5828 13.6942 13.7088 15.2889 15.2913 15.7114 15.7167 16.8938 16.9029 17.9675 17.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1916 PWs) bands (ev): -64.6846 -64.6846 -64.3116 -64.3116 -34.3400 -34.3400 -33.9789 -33.9789 -33.1400 -33.1400 -33.0194 -33.0194 -32.6854 -32.6854 -32.6054 -32.6054 4.9208 4.9208 9.4699 9.4699 11.0311 11.0311 11.0537 11.0591 12.6691 12.6749 12.6751 12.6751 12.7043 12.7043 14.1375 14.1375 14.1529 14.1553 15.4233 15.4233 15.4333 15.4366 16.1437 16.1437 19.2056 19.2061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1922 PWs) bands (ev): -64.6850 -64.6850 -64.3112 -64.3112 -34.3446 -34.3369 -33.9841 -33.9702 -33.1340 -33.1320 -33.0385 -33.0222 -32.6830 -32.6736 -32.6101 -32.6089 4.7650 4.7680 9.7961 9.7986 11.0135 11.0274 11.3901 11.3938 12.5752 12.5810 12.6556 12.6643 12.9318 12.9320 13.6783 13.6900 13.9814 13.9859 15.2342 15.2356 15.6061 15.6090 16.4488 16.4512 18.2778 18.2802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1921 PWs) bands (ev): -64.6825 -64.6825 -64.3137 -64.3137 -34.3406 -34.3326 -33.9951 -33.9811 -33.1184 -33.1083 -33.0599 -33.0350 -32.6722 -32.6576 -32.6233 -32.6173 4.9084 4.9113 9.6466 9.6495 11.5538 11.5745 11.9793 11.9849 12.5280 12.5382 12.7499 12.7652 13.0776 13.0810 13.1803 13.1915 13.6292 13.6393 14.9663 14.9695 15.5850 15.5862 16.5643 16.5772 17.1881 17.1888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1936 PWs) bands (ev): -64.6785 -64.6785 -64.3178 -64.3178 -34.3296 -34.3296 -34.0056 -34.0056 -33.0934 -33.0934 -33.0597 -33.0597 -32.6520 -32.6520 -32.6331 -32.6331 5.2846 5.2846 9.4436 9.4436 11.9133 11.9133 12.3870 12.3870 12.4295 12.4295 12.8674 12.8674 13.2063 13.2063 13.2232 13.2232 13.2701 13.2701 14.6619 14.6619 15.4006 15.4006 16.3424 16.3424 16.3803 16.3803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1916 PWs) bands (ev): -64.6751 -64.6751 -64.3210 -64.3210 -34.3300 -34.3171 -34.0297 -34.0088 -33.1162 -33.0951 -33.0577 -33.0143 -32.6834 -32.6574 -32.6264 -32.6147 5.6785 5.6838 9.4969 9.5021 11.3820 11.4019 12.1616 12.1630 12.4618 12.4732 12.7622 12.7733 13.0857 13.1036 13.3149 13.3382 14.0100 14.0198 14.5269 14.5444 15.2366 15.2486 15.6821 15.7000 15.9923 16.0035 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 0.0636 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1906 PWs) bands (ev): -64.6747 -64.6747 -64.3215 -64.3215 -34.3338 -34.3114 -34.0389 -34.0028 -33.1332 -33.1203 -33.0322 -32.9795 -32.7100 -32.6773 -32.6092 -32.6025 5.8360 5.8465 9.8443 9.8591 10.4698 10.5010 11.6471 11.6475 12.4267 12.4286 13.0395 13.0486 13.1412 13.1593 13.4788 13.4995 13.8574 13.8786 14.9565 14.9665 15.2738 15.3042 15.5380 15.5675 15.9927 16.0493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1920 PWs) bands (ev): -64.6773 -64.6773 -64.3189 -64.3189 -34.3382 -34.3169 -34.0272 -33.9918 -33.1406 -33.1357 -33.0190 -32.9755 -32.7143 -32.6876 -32.6017 -32.5994 5.6717 5.6829 9.5402 9.5497 10.5217 10.5263 11.2103 11.2119 12.6422 12.6473 12.9000 12.9061 13.0147 13.0258 13.8896 13.9030 14.1118 14.1153 14.7099 14.7115 15.5034 15.5162 15.6731 15.6856 16.4782 16.5218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1928 PWs) bands (ev): -64.6815 -64.6815 -64.3148 -64.3148 -34.3405 -34.3290 -34.0023 -33.9821 -33.1414 -33.1409 -33.0178 -32.9963 -32.7001 -32.6876 -32.6024 -32.6023 5.2920 5.2978 9.2398 9.2453 10.9783 10.9814 11.0075 11.0110 12.6309 12.6381 12.7653 12.7703 12.8040 12.8072 14.0806 14.0877 14.3786 14.3884 14.9712 14.9722 15.5208 15.5264 15.8523 15.8550 17.7800 17.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1916 PWs) bands (ev): -64.6815 -64.6815 -64.3147 -64.3147 -34.3347 -34.3347 -33.9922 -33.9922 -33.1447 -33.1447 -33.0021 -33.0021 -32.6966 -32.6966 -32.6009 -32.6009 5.4587 5.4587 8.7589 8.7589 10.9913 10.9913 11.0161 11.0161 12.6106 12.6106 12.6126 12.6126 12.8236 12.8236 14.5407 14.5407 14.5525 14.5525 15.2074 15.2074 15.2445 15.2445 15.5984 15.5984 19.0528 19.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0241 0.0241 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1925 PWs) bands (ev): -64.6804 -64.6804 -64.3158 -64.3158 -34.3388 -34.3270 -34.0068 -33.9865 -33.1424 -33.1411 -33.0141 -32.9912 -32.7035 -32.6896 -32.6018 -32.6011 5.4673 5.4736 9.0247 9.0292 10.8451 10.8496 11.1570 11.1574 12.6669 12.6700 12.6988 12.7017 12.8134 12.8160 14.2192 14.2262 14.4448 14.4495 15.1590 15.1634 15.2613 15.2614 15.6614 15.6642 17.9883 18.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9660 0.9526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1917 PWs) bands (ev): -64.6778 -64.6778 -64.3184 -64.3184 -34.3371 -34.3197 -34.0223 -33.9932 -33.1340 -33.1256 -33.0314 -32.9914 -32.7022 -32.6777 -32.6087 -32.6041 5.5412 5.5493 9.4859 9.4874 10.7848 10.8003 11.5876 11.5888 12.6468 12.6485 12.8243 12.8342 12.9796 12.9925 13.5360 13.5425 14.2203 14.2287 14.9543 14.9652 15.3107 15.3115 15.7033 15.7158 16.7035 16.7458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1916 PWs) bands (ev): -64.6751 -64.6751 -64.3210 -64.3210 -34.3300 -34.3171 -34.0297 -34.0088 -33.1162 -33.0951 -33.0577 -33.0143 -32.6834 -32.6574 -32.6264 -32.6147 5.6785 5.6838 9.4969 9.5021 11.3820 11.4019 12.1616 12.1630 12.4618 12.4732 12.7622 12.7733 13.0857 13.1036 13.3149 13.3382 14.0100 14.0198 14.5269 14.5444 15.2366 15.2486 15.6821 15.7000 15.9923 16.0035 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 0.0636 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1924 PWs) bands (ev): -64.6741 -64.6741 -64.3222 -64.3222 -34.3215 -34.3215 -34.0241 -34.0241 -33.0894 -33.0894 -33.0533 -33.0533 -32.6540 -32.6540 -32.6337 -32.6337 5.7560 5.7560 9.4339 9.4339 11.8242 11.8242 12.3082 12.3082 12.4362 12.4362 12.4801 12.4801 13.4806 13.4806 13.5430 13.5430 13.7784 13.7784 14.1219 14.1219 15.1775 15.1775 15.6510 15.6510 15.6646 15.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1934 PWs) bands (ev): -64.6924 -64.6924 -64.3038 -64.3038 -34.3537 -34.3508 -33.9483 -33.9427 -33.1199 -33.1179 -33.0751 -33.0675 -32.6556 -32.6515 -32.6234 -32.6222 3.9725 3.9734 10.4499 10.4545 11.6013 11.6185 11.6572 11.6647 12.5868 12.5964 12.6357 12.6390 12.9216 12.9323 13.3069 13.3220 13.3658 13.3783 15.4406 15.4412 15.7314 15.7328 17.7153 17.7181 18.6824 18.6848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1923 PWs) bands (ev): -64.6948 -64.6948 -64.3014 -64.3014 -34.3572 -34.3544 -33.9378 -33.9322 -33.1214 -33.1213 -33.0790 -33.0738 -32.6528 -32.6506 -32.6227 -32.6225 3.7669 3.7678 10.9433 10.9554 11.1035 11.1075 11.8360 11.8472 12.4522 12.4891 12.7754 12.7911 12.8377 12.8408 13.3122 13.3343 13.3845 13.3861 15.5328 15.5371 15.7441 15.7483 18.0795 18.0869 18.5767 18.5807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1918 PWs) bands (ev): -64.6865 -64.6865 -64.3097 -64.3097 -34.3472 -34.3391 -33.9784 -33.9635 -33.1261 -33.1219 -33.0560 -33.0370 -32.6730 -32.6627 -32.6168 -32.6145 4.5382 4.5411 9.9956 9.9992 11.3225 11.3344 11.6841 11.6947 12.5044 12.5124 12.7434 12.7544 13.1016 13.1050 13.3079 13.3404 13.5055 13.5337 15.1784 15.1814 15.7069 15.7112 17.1653 17.1870 17.3350 17.3531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1916 PWs) bands (ev): -64.6804 -64.6804 -64.3158 -64.3158 -34.3408 -34.3251 -34.0102 -33.9832 -33.1366 -33.1317 -33.0302 -32.9967 -32.6994 -32.6796 -32.6062 -32.6043 5.2672 5.2744 9.5883 9.5926 10.8828 10.9037 11.3113 11.3342 12.6127 12.6288 12.7787 12.7926 13.0402 13.0491 13.6062 13.6189 14.1507 14.1681 14.8175 14.8224 15.5880 15.5940 16.0492 16.0546 16.9368 16.9623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1908 PWs) bands (ev): -64.6778 -64.6778 -64.3184 -64.3184 -34.3381 -34.3186 -34.0239 -33.9913 -33.1412 -33.1363 -33.0184 -32.9775 -32.7128 -32.6876 -32.6014 -32.6001 5.6624 5.6727 9.3220 9.3288 10.6347 10.6499 11.2458 11.2648 12.7002 12.7028 12.7756 12.7778 12.9403 12.9492 13.9766 13.9837 14.2128 14.2300 14.9654 14.9815 15.3159 15.3312 15.5878 15.5967 16.8673 16.9075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1922 PWs) bands (ev): -64.6850 -64.6850 -64.3112 -64.3112 -34.3446 -34.3369 -33.9841 -33.9702 -33.1340 -33.1320 -33.0385 -33.0222 -32.6830 -32.6736 -32.6101 -32.6089 4.7650 4.7680 9.7961 9.7986 11.0135 11.0274 11.3901 11.3938 12.5752 12.5810 12.6556 12.6643 12.9318 12.9320 13.6783 13.6900 13.9814 13.9859 15.2342 15.2356 15.6061 15.6090 16.4488 16.4512 18.2778 18.2802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1919 PWs) bands (ev): -64.6875 -64.6875 -64.3087 -64.3087 -34.3485 -34.3411 -33.9734 -33.9596 -33.1323 -33.1323 -33.0462 -33.0325 -32.6768 -32.6699 -32.6114 -32.6111 4.4837 4.4865 10.1871 10.1883 10.9529 10.9560 11.4234 11.4321 12.5116 12.5158 12.7457 12.7501 12.9758 12.9765 13.5779 13.5828 13.6942 13.7088 15.2889 15.2913 15.7114 15.7167 16.8938 16.9029 17.9675 17.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1918 PWs) bands (ev): -64.6865 -64.6865 -64.3097 -64.3097 -34.3472 -34.3391 -33.9784 -33.9635 -33.1261 -33.1219 -33.0560 -33.0370 -32.6730 -32.6627 -32.6168 -32.6145 4.5382 4.5411 9.9956 9.9992 11.3225 11.3344 11.6841 11.6947 12.5044 12.5124 12.7434 12.7544 13.1016 13.1050 13.3079 13.3404 13.5055 13.5337 15.1784 15.1814 15.7069 15.7112 17.1653 17.1870 17.3350 17.3531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1921 PWs) bands (ev): -64.6825 -64.6825 -64.3137 -64.3137 -34.3406 -34.3326 -33.9951 -33.9811 -33.1184 -33.1083 -33.0599 -33.0350 -32.6722 -32.6576 -32.6233 -32.6173 4.9084 4.9113 9.6466 9.6495 11.5538 11.5745 11.9793 11.9849 12.5280 12.5382 12.7499 12.7652 13.0776 13.0810 13.1803 13.1915 13.6292 13.6393 14.9663 14.9695 15.5850 15.5862 16.5643 16.5772 17.1873 17.1888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1936 PWs) bands (ev): -64.6778 -64.6778 -64.3185 -64.3185 -34.3359 -34.3209 -34.0204 -33.9954 -33.1255 -33.1111 -33.0480 -33.0063 -32.6908 -32.6660 -32.6172 -32.6099 5.4329 5.4391 9.5443 9.5487 11.2275 11.2548 11.8220 11.8574 12.6148 12.6240 12.8457 12.8566 12.9685 12.9752 13.3299 13.3686 13.9795 14.0117 14.6428 14.6505 15.4715 15.4747 15.9829 15.9951 16.2868 16.3101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1911 PWs) bands (ev): -64.6751 -64.6751 -64.3210 -64.3210 -34.3350 -34.3119 -34.0376 -34.0001 -33.1360 -33.1229 -33.0309 -32.9750 -32.7137 -32.6790 -32.6068 -32.6016 5.7983 5.8089 9.7760 9.7866 10.5859 10.6113 11.5501 11.5779 12.4961 12.5030 12.9103 12.9138 13.0707 13.0804 13.4257 13.4364 14.1655 14.1931 14.8603 14.8830 15.2561 15.2730 15.5454 15.5639 16.0324 16.0789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1908 PWs) bands (ev): -64.6762 -64.6762 -64.3199 -64.3199 -34.3372 -34.3138 -34.0334 -33.9949 -33.1394 -33.1304 -33.0244 -32.9720 -32.7166 -32.6841 -32.6028 -32.6002 5.7208 5.7322 9.8130 9.8176 10.4415 10.4591 11.3257 11.3506 12.5582 12.5645 12.9163 12.9233 13.1439 13.1586 13.5189 13.5251 14.2477 14.2797 14.5545 14.5625 15.5100 15.5237 15.7029 15.7300 16.1009 16.1584 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 0.0089 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1916 PWs) bands (ev): -64.6804 -64.6804 -64.3158 -64.3158 -34.3408 -34.3251 -34.0102 -33.9832 -33.1366 -33.1317 -33.0302 -32.9967 -32.6994 -32.6796 -32.6062 -32.6043 5.2672 5.2744 9.5883 9.5926 10.8828 10.9037 11.3113 11.3342 12.6127 12.6288 12.7787 12.7926 13.0402 13.0491 13.6062 13.6189 14.1507 14.1681 14.8175 14.8224 15.5880 15.5940 16.0492 16.0546 16.9368 16.9623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1925 PWs) bands (ev): -64.6804 -64.6804 -64.3158 -64.3158 -34.3388 -34.3270 -34.0068 -33.9865 -33.1424 -33.1411 -33.0141 -32.9912 -32.7035 -32.6896 -32.6018 -32.6011 5.4673 5.4736 9.0247 9.0292 10.8451 10.8496 11.1570 11.1574 12.6669 12.6700 12.6988 12.7017 12.8134 12.8160 14.2192 14.2262 14.4448 14.4495 15.1590 15.1634 15.2613 15.2614 15.6614 15.6642 17.9883 18.0091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9660 0.9526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1928 PWs) bands (ev): -64.6815 -64.6815 -64.3148 -64.3148 -34.3405 -34.3290 -34.0023 -33.9821 -33.1414 -33.1409 -33.0178 -32.9963 -32.7001 -32.6876 -32.6024 -32.6023 5.2920 5.2978 9.2398 9.2453 10.9783 10.9814 11.0075 11.0110 12.6309 12.6381 12.7653 12.7703 12.8040 12.8072 14.0806 14.0877 14.3786 14.3884 14.9712 14.9722 15.5208 15.5264 15.8523 15.8550 17.7800 17.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1916 PWs) bands (ev): -64.6804 -64.6804 -64.3158 -64.3158 -34.3408 -34.3251 -34.0102 -33.9832 -33.1366 -33.1317 -33.0302 -32.9967 -32.6994 -32.6796 -32.6062 -32.6043 5.2672 5.2744 9.5883 9.5926 10.8828 10.9037 11.3113 11.3342 12.6127 12.6288 12.7787 12.7926 13.0402 13.0491 13.6062 13.6189 14.1507 14.1681 14.8175 14.8224 15.5880 15.5940 16.0492 16.0546 16.9368 16.9623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1936 PWs) bands (ev): -64.6778 -64.6778 -64.3185 -64.3185 -34.3359 -34.3209 -34.0204 -33.9954 -33.1255 -33.1111 -33.0480 -33.0063 -32.6908 -32.6660 -32.6172 -32.6099 5.4329 5.4391 9.5443 9.5487 11.2275 11.2548 11.8220 11.8574 12.6148 12.6240 12.8457 12.8566 12.9685 12.9752 13.3299 13.3686 13.9795 14.0117 14.6428 14.6505 15.4715 15.4747 15.9829 15.9951 16.2868 16.3101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1916 PWs) bands (ev): -64.6751 -64.6751 -64.3210 -64.3210 -34.3300 -34.3171 -34.0297 -34.0088 -33.1162 -33.0951 -33.0577 -33.0143 -32.6834 -32.6574 -32.6264 -32.6147 5.6785 5.6838 9.4969 9.5021 11.3820 11.4019 12.1616 12.1630 12.4618 12.4732 12.7622 12.7733 13.0857 13.1036 13.3149 13.3382 14.0100 14.0198 14.5269 14.5444 15.2366 15.2486 15.6821 15.7000 15.9923 16.0035 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 0.0636 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1912 PWs) bands (ev): -64.6740 -64.6740 -64.3221 -64.3221 -34.3307 -34.3120 -34.0387 -34.0089 -33.1246 -33.1031 -33.0493 -32.9945 -32.6979 -32.6650 -32.6188 -32.6084 5.8235 5.8311 9.6388 9.6494 11.2128 11.2306 11.8231 11.8527 12.4242 12.4447 12.7541 12.7565 13.0500 13.0573 13.4082 13.4199 14.3082 14.3573 14.4676 14.4722 15.1752 15.1967 15.5136 15.5312 15.7583 15.7683 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 0.9999 0.8422 0.7914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1911 PWs) bands (ev): -64.6751 -64.6751 -64.3210 -64.3210 -34.3350 -34.3119 -34.0376 -34.0001 -33.1360 -33.1229 -33.0309 -32.9750 -32.7137 -32.6790 -32.6068 -32.6016 5.7983 5.8089 9.7760 9.7865 10.5859 10.6113 11.5501 11.5779 12.4961 12.5030 12.9103 12.9138 13.0707 13.0804 13.4257 13.4364 14.1655 14.1931 14.8603 14.8830 15.2561 15.2730 15.5454 15.5639 16.0324 16.0789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1908 PWs) bands (ev): -64.6778 -64.6778 -64.3184 -64.3184 -34.3381 -34.3186 -34.0239 -33.9913 -33.1412 -33.1363 -33.0184 -32.9775 -32.7128 -32.6876 -32.6014 -32.6001 5.6624 5.6727 9.3220 9.3288 10.6347 10.6499 11.2458 11.2648 12.7002 12.7028 12.7756 12.7778 12.9403 12.9492 13.9766 13.9837 14.2128 14.2300 14.9654 14.9815 15.3159 15.3312 15.5878 15.5967 16.8673 16.9075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1917 PWs) bands (ev): -64.6778 -64.6778 -64.3184 -64.3184 -34.3371 -34.3197 -34.0223 -33.9932 -33.1340 -33.1256 -33.0314 -32.9914 -32.7022 -32.6777 -32.6087 -32.6041 5.5412 5.5493 9.4859 9.4874 10.7848 10.8003 11.5876 11.5888 12.6468 12.6485 12.8243 12.8342 12.9796 12.9925 13.5360 13.5425 14.2203 14.2287 14.9543 14.9652 15.3107 15.3115 15.7033 15.7158 16.7035 16.7458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1916 PWs) bands (ev): -64.6804 -64.6804 -64.3158 -64.3158 -34.3408 -34.3251 -34.0102 -33.9832 -33.1366 -33.1317 -33.0302 -32.9967 -32.6994 -32.6796 -32.6062 -32.6043 5.2672 5.2744 9.5883 9.5926 10.8828 10.9037 11.3113 11.3342 12.6127 12.6288 12.7787 12.7926 13.0402 13.0491 13.6062 13.6189 14.1507 14.1681 14.8175 14.8224 15.5880 15.5940 16.0492 16.0546 16.9368 16.9623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1923 PWs) bands (ev): -64.6815 -64.6815 -64.3148 -64.3148 -34.3430 -34.3266 -34.0064 -33.9779 -33.1381 -33.1365 -33.0279 -32.9968 -32.6998 -32.6822 -32.6040 -32.6036 5.1513 5.1589 9.7842 9.7923 10.9504 10.9617 10.9836 10.9932 12.5931 12.6146 12.8168 12.8297 13.1683 13.1868 13.5394 13.5640 14.0101 14.0254 14.7821 14.7844 15.7076 15.7164 16.3862 16.4040 16.6735 16.7202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1911 PWs) bands (ev): -64.6751 -64.6751 -64.3210 -64.3210 -34.3350 -34.3119 -34.0376 -34.0001 -33.1360 -33.1229 -33.0309 -32.9750 -32.7137 -32.6790 -32.6068 -32.6016 5.7983 5.8089 9.7760 9.7865 10.5859 10.6113 11.5501 11.5779 12.4961 12.5030 12.9103 12.9138 13.0707 13.0804 13.4257 13.4364 14.1655 14.1931 14.8603 14.8830 15.2561 15.2730 15.5454 15.5639 16.0324 16.0789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1912 PWs) bands (ev): -64.6740 -64.6740 -64.3221 -64.3221 -34.3345 -34.3081 -34.0446 -34.0024 -33.1380 -33.1223 -33.0306 -32.9645 -32.7215 -32.6801 -32.6048 -32.6002 5.8976 5.9090 10.0409 10.0784 10.5441 10.5833 11.3914 11.4241 12.4040 12.4230 12.9781 12.9797 13.1000 13.1031 13.1220 13.1226 14.5020 14.5887 14.7218 14.7489 15.1945 15.2001 15.3935 15.4298 15.8323 15.8378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2982 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1920 PWs) bands (ev): -64.6773 -64.6773 -64.3189 -64.3189 -34.3382 -34.3169 -34.0272 -33.9918 -33.1406 -33.1357 -33.0190 -32.9755 -32.7143 -32.6876 -32.6017 -32.5994 5.6717 5.6829 9.5402 9.5497 10.5217 10.5263 11.2103 11.2119 12.6422 12.6473 12.9000 12.9061 13.0147 13.0258 13.8896 13.9030 14.1118 14.1153 14.7099 14.7115 15.5034 15.5162 15.6731 15.6856 16.4782 16.5218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1908 PWs) bands (ev): -64.6778 -64.6778 -64.3184 -64.3184 -34.3381 -34.3186 -34.0239 -33.9913 -33.1412 -33.1363 -33.0184 -32.9775 -32.7128 -32.6876 -32.6014 -32.6001 5.6624 5.6727 9.3220 9.3288 10.6347 10.6499 11.2458 11.2648 12.7002 12.7028 12.7756 12.7778 12.9403 12.9492 13.9766 13.9837 14.2128 14.2300 14.9654 14.9815 15.3159 15.3312 15.5878 15.5967 16.8673 16.9075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1908 PWs) bands (ev): -64.6762 -64.6762 -64.3199 -64.3199 -34.3372 -34.3138 -34.0334 -33.9949 -33.1394 -33.1304 -33.0244 -32.9720 -32.7166 -32.6841 -32.6028 -32.6002 5.7208 5.7322 9.8130 9.8176 10.4415 10.4591 11.3257 11.3506 12.5582 12.5645 12.9163 12.9233 13.1439 13.1586 13.5189 13.5251 14.2477 14.2797 14.5545 14.5625 15.5100 15.5237 15.7029 15.7300 16.1009 16.1584 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 0.0089 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1911 PWs) bands (ev): -64.6751 -64.6751 -64.3210 -64.3210 -34.3350 -34.3119 -34.0376 -34.0001 -33.1360 -33.1229 -33.0309 -32.9750 -32.7137 -32.6790 -32.6068 -32.6016 5.7983 5.8089 9.7760 9.7865 10.5859 10.6113 11.5501 11.5779 12.4961 12.5030 12.9103 12.9138 13.0707 13.0804 13.4257 13.4364 14.1655 14.1931 14.8603 14.8830 15.2561 15.2730 15.5454 15.5639 16.0324 16.0789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1906 PWs) bands (ev): -64.6747 -64.6747 -64.3215 -64.3215 -34.3338 -34.3114 -34.0389 -34.0028 -33.1332 -33.1203 -33.0322 -32.9795 -32.7100 -32.6773 -32.6092 -32.6025 5.8360 5.8465 9.8443 9.8591 10.4697 10.5010 11.6471 11.6475 12.4267 12.4286 13.0395 13.0486 13.1412 13.1593 13.4788 13.4995 13.8574 13.8786 14.9565 14.9665 15.2738 15.3042 15.5380 15.5675 15.9927 16.0493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4903 ev ! total energy = -432.19876105 Ry Harris-Foulkes estimate = -432.19875973 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -247.83911061 Ry hartree contribution = 139.70602310 Ry xc contribution = -56.58887385 Ry ewald contribution = -267.47673206 Ry smearing contrib. (-TS) = -0.00006763 Ry convergence has been achieved in 16 iterations Writing output data file Mn2Ge.save init_run : 7.19s CPU 24.64s WALL ( 1 calls) electrons : 130.74s CPU 134.25s WALL ( 1 calls) Called by init_run: wfcinit : 2.40s CPU 4.01s WALL ( 1 calls) potinit : 0.62s CPU 2.61s WALL ( 1 calls) Called by electrons: c_bands : 105.36s CPU 106.39s WALL ( 16 calls) sum_band : 20.58s CPU 21.27s WALL ( 16 calls) v_of_rho : 0.51s CPU 1.63s WALL ( 17 calls) v_h : 0.05s CPU 0.12s WALL ( 17 calls) v_xc : 0.46s CPU 1.00s WALL ( 17 calls) newd : 3.36s CPU 3.74s WALL ( 17 calls) mix_rho : 0.81s CPU 1.65s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.25s WALL ( 2145 calls) cegterg : 101.66s CPU 102.30s WALL ( 1040 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.86s WALL ( 1040 calls) addusdens : 1.30s CPU 1.37s WALL ( 16 calls) Called by *egterg: h_psi : 57.43s CPU 59.45s WALL ( 3422 calls) s_psi : 4.82s CPU 5.04s WALL ( 3422 calls) g_psi : 0.07s CPU 0.19s WALL ( 2317 calls) cdiaghg : 23.05s CPU 23.43s WALL ( 3357 calls) cegterg:over : 7.73s CPU 6.95s WALL ( 2317 calls) cegterg:upda : 0.22s CPU 0.80s WALL ( 2317 calls) cegterg:last : 0.13s CPU 0.44s WALL ( 1040 calls) Called by h_psi: h_psi:vloc : 48.04s CPU 49.26s WALL ( 3422 calls) h_psi:vnl : 9.34s CPU 10.09s WALL ( 3422 calls) add_vuspsi : 2.26s CPU 3.60s WALL ( 3422 calls) General routines calbec : 9.75s CPU 8.55s WALL ( 4462 calls) fft : 1.01s CPU 2.53s WALL ( 511 calls) ffts : 0.10s CPU 0.10s WALL ( 132 calls) fftw : 53.70s CPU 53.93s WALL ( 503532 calls) interpolate : 0.34s CPU 0.36s WALL ( 132 calls) Parallel routines fft_scatter : 38.14s CPU 38.46s WALL ( 504175 calls) PWSCF : 2m26.05s CPU 3m23.62s WALL This run was terminated on: 1:35:27 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=