Program PWSCF v.5.1.1 starts on 27Aug2015 at 16:25:51 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 60 17 5 2152 316 55 Max 61 18 6 2156 335 58 Sum 2905 823 253 103379 15593 2685 bravais-lattice index = 14 lattice parameter (alat) = 7.2411 a.u. unit-cell volume = 268.4689 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 7.241074 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 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 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 As 5.00 74.92160 As( 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: 103379 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 86, 28) NL pseudopotentials 0.03 Mb ( 43, 48) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2155) G-vector shells 0.00 Mb ( 583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 86, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 19.99928, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 55.4 secs per-process dynamical memory: 36.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 64.3 secs total energy = -230.51903003 Ry Harris-Foulkes estimate = -230.62308498 Ry estimated scf accuracy < 0.24623847 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.9 total cpu time spent up to now is 69.5 secs total energy = -230.55892499 Ry Harris-Foulkes estimate = -230.66441883 Ry estimated scf accuracy < 0.50876195 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 73.8 secs total energy = -230.60041388 Ry Harris-Foulkes estimate = -230.60407176 Ry estimated scf accuracy < 0.01456702 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-05, avg # of iterations = 2.9 total cpu time spent up to now is 78.8 secs total energy = -230.60084232 Ry Harris-Foulkes estimate = -230.60615447 Ry estimated scf accuracy < 0.02473723 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-05, avg # of iterations = 1.9 total cpu time spent up to now is 82.9 secs total energy = -230.60344386 Ry Harris-Foulkes estimate = -230.60343836 Ry estimated scf accuracy < 0.00013253 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 3.2 total cpu time spent up to now is 88.3 secs total energy = -230.60354162 Ry Harris-Foulkes estimate = -230.60352675 Ry estimated scf accuracy < 0.00001590 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 93.9 secs total energy = -230.60352139 Ry Harris-Foulkes estimate = -230.60355794 Ry estimated scf accuracy < 0.00014895 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 98.9 secs total energy = -230.60354432 Ry Harris-Foulkes estimate = -230.60354275 Ry estimated scf accuracy < 0.00000729 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-08, avg # of iterations = 1.5 total cpu time spent up to now is 102.7 secs total energy = -230.60355554 Ry Harris-Foulkes estimate = -230.60354517 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 2.6 total cpu time spent up to now is 107.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -70.4408 -70.4408 -40.0794 -40.0794 -38.8194 -38.8194 -38.8194 -38.8194 -3.6180 -3.6180 5.6432 5.6432 5.7662 5.7662 5.7662 5.7662 7.9091 7.9091 7.9091 7.9091 12.5531 12.5531 12.7601 12.7601 12.7760 12.7760 12.7760 12.7760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1952 PWs) bands (ev): -70.4408 -70.4408 -40.0799 -40.0799 -38.8203 -38.8203 -38.8196 -38.8196 -3.4630 -3.4630 5.4446 5.4446 5.7439 5.7439 5.8082 5.8174 7.8792 7.8834 7.8834 7.8997 11.3045 11.3045 12.3268 12.3268 12.4552 12.4742 13.6278 13.6278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1949 PWs) bands (ev): -70.4407 -70.4407 -40.0810 -40.0810 -38.8224 -38.8224 -38.8201 -38.8201 -3.0483 -3.0483 4.8008 4.8008 5.8367 5.8367 5.9032 5.9178 7.8720 7.8720 7.8773 7.9103 9.7461 9.7461 11.7144 11.7144 11.8229 11.8497 14.0122 14.0122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1949 PWs) bands (ev): -70.4405 -70.4405 -40.0821 -40.0821 -38.8246 -38.8246 -38.8206 -38.8206 -2.5534 -2.5534 4.0897 4.0897 5.9087 5.9087 5.9726 5.9838 7.9565 7.9565 7.9847 8.0119 8.6404 8.6404 11.1342 11.1342 11.2337 11.2549 13.9944 13.9944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1946 PWs) bands (ev): -70.4404 -70.4404 -40.0826 -40.0826 -38.8255 -38.8255 -38.8208 -38.8208 -2.3133 -2.3133 3.7589 3.7589 5.9284 5.9284 5.9954 5.9954 8.0255 8.0255 8.0838 8.0838 8.2634 8.2634 10.8793 10.8793 10.9848 10.9848 13.9376 13.9376 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 0.0937 0.0937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1952 PWs) bands (ev): -70.4408 -70.4408 -40.0799 -40.0799 -38.8203 -38.8203 -38.8196 -38.8196 -3.4630 -3.4630 5.4446 5.4446 5.7439 5.7439 5.8082 5.8174 7.8792 7.8834 7.8834 7.8997 11.3045 11.3045 12.3268 12.3268 12.4552 12.4742 13.6278 13.6278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1957 PWs) bands (ev): -70.4408 -70.4408 -40.0800 -40.0800 -38.8203 -38.8203 -38.8199 -38.8199 -3.4112 -3.4112 5.3929 5.3929 5.7499 5.7499 5.8227 5.8227 7.7881 7.7881 7.9576 7.9576 11.6122 11.6122 11.8290 11.8290 11.9112 11.9112 14.0904 14.0904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1957 PWs) bands (ev): -70.4407 -70.4407 -40.0810 -40.0808 -38.8221 -38.8219 -38.8203 -38.8203 -3.0825 -3.0809 4.9390 4.9416 5.8178 5.8202 5.8941 5.9061 7.7003 7.7111 7.9933 8.0007 10.2398 10.2452 11.2023 11.2034 11.5257 11.5550 14.4893 14.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1962 PWs) bands (ev): -70.4406 -70.4406 -40.0822 -40.0818 -38.8243 -38.8238 -38.8209 -38.8209 -2.6070 -2.6021 4.3457 4.3462 5.8320 5.8373 5.9716 5.9785 7.7659 7.7892 8.0570 8.0622 8.8887 8.9017 10.7020 10.7028 10.9361 10.9627 14.6039 14.6124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1953 PWs) bands (ev): -70.4404 -70.4404 -40.0830 -40.0825 -38.8257 -38.8250 -38.8213 -38.8212 -2.2637 -2.2556 3.9391 3.9448 5.7690 5.7753 6.0171 6.0201 7.9032 7.9690 8.0579 8.0798 8.2564 8.2967 10.3734 10.3964 10.5958 10.6042 14.5153 14.5237 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 0.1480 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1949 PWs) bands (ev): -70.4404 -70.4404 -40.0829 -40.0823 -38.8254 -38.8247 -38.8212 -38.8211 -2.3447 -2.3368 4.0497 4.0570 5.7312 5.7318 6.0182 6.0295 7.9026 7.9157 8.0300 8.0640 8.4050 8.4509 10.1659 10.1807 10.9973 11.0171 14.6370 14.6493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1949 PWs) bands (ev): -70.4406 -70.4406 -40.0819 -40.0815 -38.8237 -38.8231 -38.8207 -38.8207 -2.7728 -2.7682 4.5718 4.5751 5.7420 5.7485 5.9652 5.9801 7.7634 7.7890 8.0171 8.0241 9.2935 9.3090 10.3966 10.3988 11.7040 11.7268 14.8806 14.8836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1955 PWs) bands (ev): -70.4407 -70.4407 -40.0806 -40.0805 -38.8215 -38.8213 -38.8200 -38.8200 -3.2211 -3.2195 5.1217 5.1220 5.7577 5.7636 5.8663 5.8791 7.7800 7.7999 7.9360 7.9526 10.6870 10.6874 11.0045 11.0162 12.3213 12.3429 14.4343 14.4555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1949 PWs) bands (ev): -70.4407 -70.4407 -40.0810 -40.0810 -38.8224 -38.8224 -38.8201 -38.8201 -3.0483 -3.0483 4.8008 4.8008 5.8367 5.8367 5.9032 5.9178 7.8720 7.8720 7.8773 7.9103 9.7461 9.7461 11.7144 11.7144 11.8229 11.8497 14.0122 14.0122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1957 PWs) bands (ev): -70.4407 -70.4407 -40.0810 -40.0808 -38.8221 -38.8219 -38.8204 -38.8203 -3.0825 -3.0809 4.9390 4.9416 5.8178 5.8202 5.8941 5.9061 7.7003 7.7111 7.9933 8.0007 10.2398 10.2452 11.2023 11.2034 11.5257 11.5550 14.4893 14.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1964 PWs) bands (ev): -70.4406 -70.4406 -40.0815 -40.0815 -38.8227 -38.8227 -38.8210 -38.8210 -2.8563 -2.8563 4.7006 4.7006 5.9191 5.9191 6.0032 6.0032 7.5200 7.5200 8.0764 8.0764 10.4643 10.4643 10.5085 10.5085 10.5578 10.5578 13.8181 13.8181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1957 PWs) bands (ev): -70.4405 -70.4405 -40.0826 -40.0822 -38.8244 -38.8239 -38.8217 -38.8217 -2.4653 -2.4602 4.3421 4.3459 5.9284 5.9396 6.0926 6.0961 7.5086 7.5261 8.1319 8.1352 9.1437 9.1544 9.9683 9.9740 10.1747 10.1932 14.0222 14.0447 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 0.9994 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1949 PWs) bands (ev): -70.4404 -70.4404 -40.0835 -40.0827 -38.8257 -38.8247 -38.8224 -38.8222 -2.1209 -2.1089 4.2003 4.2003 5.5855 5.6115 6.1536 6.1603 7.6332 7.6842 8.0857 8.1129 8.2803 8.2961 9.6553 9.6874 9.8771 9.8938 14.2660 14.2703 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 0.9998 0.0291 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1952 PWs) bands (ev): -70.4404 -70.4404 -40.0837 -40.0827 -38.8260 -38.8245 -38.8226 -38.8222 -2.0796 -2.0646 4.3828 4.3956 5.1861 5.1980 6.1475 6.1623 7.6611 7.7195 7.9077 7.9481 8.4736 8.4907 9.2255 9.2691 10.3223 10.3473 14.5310 14.5361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1947 PWs) bands (ev): -70.4404 -70.4404 -40.0830 -40.0822 -38.8251 -38.8239 -38.8219 -38.8216 -2.3731 -2.3621 4.4888 4.5033 5.3556 5.3609 6.0769 6.0946 7.7564 7.7875 7.9998 8.0393 8.8194 8.8716 9.3063 9.3162 11.0605 11.0858 15.0747 15.0863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1949 PWs) bands (ev): -70.4406 -70.4406 -40.0819 -40.0815 -38.8237 -38.8231 -38.8207 -38.8207 -2.7728 -2.7682 4.5718 4.5751 5.7420 5.7485 5.9652 5.9801 7.7634 7.7890 8.0171 8.0241 9.2935 9.3090 10.3966 10.3988 11.7040 11.7268 14.8806 14.8836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1949 PWs) bands (ev): -70.4405 -70.4405 -40.0821 -40.0821 -38.8246 -38.8246 -38.8206 -38.8206 -2.5534 -2.5534 4.0897 4.0897 5.9087 5.9087 5.9726 5.9838 7.9565 7.9565 7.9847 8.0119 8.6404 8.6404 11.1342 11.1342 11.2337 11.2549 13.9944 13.9944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 1962 PWs) bands (ev): -70.4406 -70.4406 -40.0822 -40.0818 -38.8243 -38.8238 -38.8209 -38.8209 -2.6070 -2.6021 4.3457 4.3462 5.8320 5.8373 5.9716 5.9785 7.7659 7.7892 8.0570 8.0622 8.8887 8.9017 10.7020 10.7028 10.9361 10.9627 14.6039 14.6124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1957 PWs) bands (ev): -70.4405 -70.4405 -40.0826 -40.0822 -38.8244 -38.8239 -38.8217 -38.8217 -2.4653 -2.4602 4.3421 4.3459 5.9284 5.9396 6.0926 6.0961 7.5086 7.5261 8.1319 8.1352 9.1437 9.1544 9.9683 9.9740 10.1747 10.1932 14.0222 14.0447 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 0.9994 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1964 PWs) bands (ev): -70.4404 -70.4404 -40.0830 -40.0830 -38.8250 -38.8250 -38.8222 -38.8222 -2.1896 -2.1896 4.0514 4.0514 6.1902 6.1902 6.2885 6.2885 7.3473 7.3473 8.1981 8.1981 9.1531 9.1531 9.3434 9.3434 9.3955 9.3955 13.4198 13.4198 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 0.9262 0.9262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1961 PWs) bands (ev): -70.4404 -70.4404 -40.0838 -40.0832 -38.8260 -38.8253 -38.8228 -38.8227 -1.9484 -1.9394 3.9649 3.9669 6.0569 6.0913 6.3350 6.3416 7.3924 7.4196 8.1594 8.1858 8.3040 8.3287 9.1519 9.1866 9.2206 9.2348 13.7198 13.7289 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 0.9954 0.9688 0.0052 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1938 PWs) bands (ev): -70.4403 -70.4403 -40.0840 -40.0831 -38.8263 -38.8247 -38.8233 -38.8228 -1.9056 -1.8896 4.2995 4.3026 5.3536 5.3984 6.2780 6.2926 7.3593 7.4076 8.0051 8.0488 8.3356 8.3671 8.9862 9.0545 9.6112 9.6402 14.0749 14.0769 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 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1952 PWs) bands (ev): -70.4404 -70.4404 -40.0837 -40.0827 -38.8260 -38.8245 -38.8226 -38.8222 -2.0796 -2.0646 4.3827 4.3956 5.1861 5.1980 6.1475 6.1623 7.6611 7.7195 7.9077 7.9481 8.4736 8.4907 9.2254 9.2691 10.3223 10.3473 14.5310 14.5361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1949 PWs) bands (ev): -70.4404 -70.4404 -40.0829 -40.0823 -38.8254 -38.8247 -38.8212 -38.8211 -2.3447 -2.3368 4.0497 4.0570 5.7312 5.7318 6.0182 6.0295 7.9026 7.9157 8.0300 8.0640 8.4050 8.4509 10.1659 10.1807 10.9973 11.0171 14.6370 14.6493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1946 PWs) bands (ev): -70.4404 -70.4404 -40.0826 -40.0826 -38.8255 -38.8255 -38.8208 -38.8208 -2.3133 -2.3133 3.7589 3.7589 5.9284 5.9284 5.9954 5.9954 8.0255 8.0255 8.0838 8.0838 8.2634 8.2634 10.8793 10.8793 10.9848 10.9848 13.9376 13.9376 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 0.0937 0.0937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1953 PWs) bands (ev): -70.4404 -70.4404 -40.0830 -40.0825 -38.8257 -38.8250 -38.8213 -38.8212 -2.2637 -2.2556 3.9391 3.9448 5.7690 5.7753 6.0171 6.0201 7.9032 7.9690 8.0579 8.0798 8.2564 8.2967 10.3734 10.3964 10.5958 10.6042 14.5152 14.5237 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 0.1480 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1949 PWs) bands (ev): -70.4404 -70.4404 -40.0835 -40.0827 -38.8257 -38.8247 -38.8224 -38.8222 -2.1209 -2.1089 4.2003 4.2003 5.5855 5.6115 6.1536 6.1603 7.6332 7.6842 8.0857 8.1129 8.2803 8.2961 9.6553 9.6874 9.8771 9.8938 14.2660 14.2703 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 0.9998 0.0291 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1961 PWs) bands (ev): -70.4404 -70.4404 -40.0838 -40.0832 -38.8260 -38.8253 -38.8228 -38.8227 -1.9484 -1.9394 3.9649 3.9669 6.0569 6.0913 6.3350 6.3416 7.3924 7.4196 8.1594 8.1858 8.3040 8.3287 9.1519 9.1866 9.2206 9.2348 13.7198 13.7289 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 0.9954 0.9688 0.0052 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1964 PWs) bands (ev): -70.4403 -70.4403 -40.0836 -40.0836 -38.8260 -38.8260 -38.8227 -38.8227 -1.8634 -1.8634 3.7759 3.7759 6.3580 6.3580 6.4706 6.4706 7.3916 7.3916 8.2503 8.2503 8.3961 8.3961 8.8610 8.8610 8.9279 8.9279 13.3787 13.3787 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 0.2138 0.2138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1957 PWs) bands (ev): -70.4407 -70.4407 -40.0810 -40.0808 -38.8221 -38.8219 -38.8203 -38.8203 -3.0825 -3.0809 4.9390 4.9416 5.8178 5.8202 5.8941 5.9061 7.7003 7.7111 7.9933 8.0007 10.2398 10.2452 11.2023 11.2034 11.5257 11.5550 14.4893 14.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0000 ( 1955 PWs) bands (ev): -70.4407 -70.4407 -40.0806 -40.0805 -38.8215 -38.8213 -38.8201 -38.8200 -3.2211 -3.2195 5.1217 5.1220 5.7577 5.7636 5.8663 5.8791 7.7800 7.7999 7.9360 7.9526 10.6870 10.6874 11.0045 11.0162 12.3213 12.3429 14.4343 14.4555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1959 PWs) bands (ev): -70.4406 -70.4406 -40.0820 -40.0816 -38.8237 -38.8231 -38.8212 -38.8210 -2.7190 -2.7140 4.6029 4.6055 5.7524 5.7668 5.9961 6.0201 7.6371 7.6587 8.0684 8.0701 9.5868 9.6141 9.9281 9.9465 11.1771 11.2018 14.9767 15.0273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1946 PWs) bands (ev): -70.4404 -70.4404 -40.0831 -40.0824 -38.8253 -38.8242 -38.8219 -38.8217 -2.2998 -2.2893 4.3162 4.3230 5.5346 5.5537 6.0845 6.1114 7.7329 7.7676 8.0249 8.0689 8.5606 8.6047 9.5625 9.5830 10.5716 10.5939 15.2377 15.2697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1954 PWs) bands (ev): -70.4404 -70.4404 -40.0836 -40.0827 -38.8260 -38.8247 -38.8222 -38.8220 -2.1039 -2.0902 4.1979 4.2070 5.4030 5.4256 6.1092 6.1354 7.7161 7.7786 7.9760 8.0339 8.2917 8.3331 9.5459 9.5841 10.2123 10.2311 15.1262 15.1706 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 0.0128 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1962 PWs) bands (ev): -70.4406 -70.4406 -40.0822 -40.0818 -38.8243 -38.8238 -38.8209 -38.8209 -2.6070 -2.6021 4.3457 4.3462 5.8320 5.8373 5.9716 5.9785 7.7659 7.7892 8.0570 8.0622 8.8887 8.9017 10.7020 10.7028 10.9361 10.9627 14.6039 14.6124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1949 PWs) bands (ev): -70.4406 -70.4406 -40.0819 -40.0815 -38.8237 -38.8231 -38.8207 -38.8207 -2.7728 -2.7682 4.5718 4.5751 5.7420 5.7485 5.9652 5.9801 7.7634 7.7890 8.0171 8.0241 9.2935 9.3090 10.3966 10.3988 11.7040 11.7268 14.8806 14.8836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1959 PWs) bands (ev): -70.4406 -70.4406 -40.0820 -40.0816 -38.8236 -38.8231 -38.8212 -38.8210 -2.7190 -2.7140 4.6029 4.6055 5.7524 5.7668 5.9961 6.0201 7.6371 7.6587 8.0684 8.0701 9.5868 9.6141 9.9281 9.9465 11.1771 11.2018 14.9767 15.0273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1957 PWs) bands (ev): -70.4405 -70.4405 -40.0826 -40.0822 -38.8244 -38.8239 -38.8217 -38.8217 -2.4653 -2.4602 4.3421 4.3459 5.9284 5.9396 6.0926 6.0961 7.5086 7.5261 8.1319 8.1352 9.1437 9.1544 9.9683 9.9740 10.1747 10.1932 14.0222 14.0447 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 0.9994 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1944 PWs) bands (ev): -70.4404 -70.4404 -40.0834 -40.0828 -38.8255 -38.8246 -38.8225 -38.8223 -2.1376 -2.1274 4.1919 4.1962 5.7825 5.8125 6.2072 6.2449 7.5220 7.5466 8.0694 8.1162 8.5739 8.5989 9.1466 9.1751 9.8630 9.8806 14.4106 14.4331 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1943 PWs) bands (ev): -70.4403 -70.4403 -40.0840 -40.0830 -38.8261 -38.8246 -38.8232 -38.8228 -1.9393 -1.9230 4.3858 4.3941 5.2855 5.3276 6.2447 6.2793 7.4274 7.4703 7.9304 7.9999 8.3045 8.3424 8.9586 9.0189 9.6881 9.7133 14.8838 14.9009 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 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1948 PWs) bands (ev): -70.4403 -70.4403 -40.0839 -40.0828 -38.8260 -38.8243 -38.8231 -38.8226 -2.0141 -1.9977 4.6274 4.6358 4.9732 5.0060 6.1972 6.2295 7.5534 7.6003 7.8639 7.9213 8.5428 8.5580 8.8670 8.9419 10.0155 10.0387 15.3009 15.3273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1946 PWs) bands (ev): -70.4404 -70.4404 -40.0831 -40.0824 -38.8253 -38.8242 -38.8219 -38.8217 -2.2998 -2.2893 4.3162 4.3230 5.5346 5.5537 6.0845 6.1114 7.7329 7.7676 8.0250 8.0689 8.5606 8.6047 9.5625 9.5830 10.5716 10.5939 15.2377 15.2697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1953 PWs) bands (ev): -70.4404 -70.4404 -40.0830 -40.0825 -38.8257 -38.8250 -38.8213 -38.8212 -2.2637 -2.2556 3.9391 3.9448 5.7690 5.7753 6.0171 6.0201 7.9032 7.9690 8.0579 8.0798 8.2564 8.2967 10.3734 10.3964 10.5958 10.6042 14.5153 14.5237 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 0.1480 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1949 PWs) bands (ev): -70.4404 -70.4404 -40.0829 -40.0823 -38.8254 -38.8247 -38.8212 -38.8211 -2.3447 -2.3368 4.0497 4.0570 5.7312 5.7318 6.0182 6.0295 7.9026 7.9157 8.0300 8.0640 8.4050 8.4509 10.1659 10.1807 10.9973 11.0171 14.6371 14.6493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1946 PWs) bands (ev): -70.4404 -70.4404 -40.0831 -40.0824 -38.8253 -38.8242 -38.8219 -38.8217 -2.2998 -2.2893 4.3162 4.3230 5.5346 5.5537 6.0845 6.1114 7.7329 7.7676 8.0250 8.0689 8.5606 8.6047 9.5625 9.5830 10.5716 10.5939 15.2377 15.2697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1944 PWs) bands (ev): -70.4404 -70.4404 -40.0834 -40.0828 -38.8255 -38.8246 -38.8225 -38.8223 -2.1376 -2.1274 4.1919 4.1962 5.7825 5.8125 6.2072 6.2449 7.5220 7.5466 8.0694 8.1162 8.5739 8.5989 9.1466 9.1751 9.8630 9.8806 14.4106 14.4331 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1961 PWs) bands (ev): -70.4404 -70.4404 -40.0838 -40.0832 -38.8260 -38.8253 -38.8228 -38.8227 -1.9484 -1.9394 3.9649 3.9669 6.0569 6.0913 6.3350 6.3416 7.3924 7.4196 8.1594 8.1858 8.3040 8.3287 9.1519 9.1866 9.2206 9.2348 13.7198 13.7289 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 0.9954 0.9688 0.0052 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1950 PWs) bands (ev): -70.4403 -70.4403 -40.0840 -40.0832 -38.8262 -38.8252 -38.8230 -38.8230 -1.8653 -1.8521 4.0503 4.0545 5.8581 5.8986 6.3480 6.3798 7.3292 7.3548 7.9485 8.0246 8.2950 8.2966 8.8252 8.8548 9.3509 9.3852 14.2186 14.2337 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 0.0101 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1943 PWs) bands (ev): -70.4403 -70.4403 -40.0840 -40.0830 -38.8261 -38.8246 -38.8232 -38.8228 -1.9393 -1.9230 4.3858 4.3941 5.2855 5.3276 6.2447 6.2793 7.4274 7.4703 7.9304 7.9999 8.3045 8.3424 8.9586 9.0189 9.6881 9.7133 14.8838 14.9009 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 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.0000 ( 1954 PWs) bands (ev): -70.4404 -70.4404 -40.0836 -40.0827 -38.8260 -38.8247 -38.8222 -38.8220 -2.1039 -2.0902 4.1979 4.2070 5.4030 5.4256 6.1092 6.1354 7.7161 7.7786 7.9760 8.0339 8.2917 8.3331 9.5459 9.5841 10.2123 10.2311 15.1262 15.1706 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 0.0128 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1949 PWs) bands (ev): -70.4404 -70.4404 -40.0835 -40.0827 -38.8257 -38.8247 -38.8224 -38.8222 -2.1209 -2.1089 4.2003 4.2003 5.5855 5.6115 6.1536 6.1603 7.6332 7.6842 8.0857 8.1129 8.2803 8.2961 9.6553 9.6874 9.8771 9.8938 14.2660 14.2703 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 0.9998 0.0291 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1946 PWs) bands (ev): -70.4404 -70.4404 -40.0831 -40.0824 -38.8253 -38.8242 -38.8219 -38.8217 -2.2998 -2.2893 4.3162 4.3230 5.5346 5.5537 6.0845 6.1114 7.7329 7.7676 8.0250 8.0689 8.5606 8.6047 9.5625 9.5830 10.5716 10.5939 15.2377 15.2697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1947 PWs) bands (ev): -70.4404 -70.4404 -40.0830 -40.0822 -38.8251 -38.8239 -38.8219 -38.8216 -2.3731 -2.3621 4.4888 4.5033 5.3556 5.3609 6.0769 6.0946 7.7564 7.7875 7.9998 8.0393 8.8194 8.8716 9.3063 9.3162 11.0605 11.0858 15.0747 15.0863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1943 PWs) bands (ev): -70.4403 -70.4403 -40.0840 -40.0830 -38.8261 -38.8246 -38.8232 -38.8228 -1.9393 -1.9230 4.3858 4.3941 5.2855 5.3276 6.2447 6.2793 7.4274 7.4703 7.9304 7.9999 8.3045 8.3424 8.9586 9.0189 9.6881 9.7133 14.8838 14.9009 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 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1964 PWs) bands (ev): -70.4404 -70.4403 -40.0842 -40.0831 -38.8262 -38.8242 -38.8238 -38.8233 -1.8634 -1.8447 4.6656 4.7611 4.9136 5.0441 6.2793 6.3197 7.2857 7.3185 7.8279 7.9007 8.2947 8.2980 8.7788 8.8168 9.5710 9.6006 15.7625 15.7805 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 0.0103 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1952 PWs) bands (ev): -70.4404 -70.4404 -40.0837 -40.0827 -38.8260 -38.8245 -38.8226 -38.8222 -2.0796 -2.0646 4.3827 4.3956 5.1861 5.1980 6.1475 6.1623 7.6611 7.7195 7.9077 7.9481 8.4736 8.4907 9.2254 9.2691 10.3223 10.3473 14.5310 14.5361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1954 PWs) bands (ev): -70.4404 -70.4404 -40.0836 -40.0827 -38.8260 -38.8247 -38.8222 -38.8220 -2.1039 -2.0902 4.1979 4.2070 5.4030 5.4256 6.1092 6.1354 7.7161 7.7786 7.9760 8.0339 8.2917 8.3331 9.5459 9.5841 10.2123 10.2311 15.1262 15.1706 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 0.0128 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1948 PWs) bands (ev): -70.4403 -70.4403 -40.0839 -40.0828 -38.8260 -38.8243 -38.8231 -38.8226 -2.0141 -1.9977 4.6274 4.6358 4.9732 5.0060 6.1972 6.2295 7.5534 7.6003 7.8639 7.9213 8.5428 8.5580 8.8670 8.9419 10.0155 10.0387 15.3009 15.3273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1943 PWs) bands (ev): -70.4403 -70.4403 -40.0840 -40.0830 -38.8261 -38.8246 -38.8232 -38.8228 -1.9393 -1.9230 4.3858 4.3941 5.2855 5.3276 6.2447 6.2793 7.4274 7.4703 7.9304 7.9999 8.3045 8.3424 8.9586 9.0189 9.6881 9.7133 14.8838 14.9009 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 0.0050 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1938 PWs) bands (ev): -70.4403 -70.4403 -40.0840 -40.0831 -38.8263 -38.8247 -38.8233 -38.8228 -1.9056 -1.8896 4.2995 4.3026 5.3536 5.3984 6.2780 6.2926 7.3593 7.4076 8.0051 8.0488 8.3356 8.3671 8.9862 9.0545 9.6112 9.6402 14.0749 14.0769 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 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2326 ev ! total energy = -230.60356610 Ry Harris-Foulkes estimate = -230.60355559 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.92925924 Ry hartree contribution = 82.33914279 Ry xc contribution = -36.33629737 Ry ewald contribution = -123.67708346 Ry smearing contrib. (-TS) = -0.00006882 Ry convergence has been achieved in 10 iterations Writing output data file MnAs.save init_run : 4.31s CPU 26.23s WALL ( 1 calls) electrons : 49.22s CPU 52.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 4.68s WALL ( 1 calls) potinit : 0.57s CPU 2.57s WALL ( 1 calls) Called by electrons: c_bands : 38.95s CPU 39.60s WALL ( 10 calls) sum_band : 7.98s CPU 8.67s WALL ( 10 calls) v_of_rho : 0.38s CPU 1.33s WALL ( 11 calls) v_h : 0.04s CPU 0.15s WALL ( 11 calls) v_xc : 0.33s CPU 0.82s WALL ( 11 calls) newd : 1.37s CPU 1.87s WALL ( 11 calls) mix_rho : 0.45s CPU 1.50s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.30s WALL ( 1365 calls) cegterg : 37.56s CPU 37.84s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.45s WALL ( 650 calls) addusdens : 0.69s CPU 0.75s WALL ( 10 calls) Called by *egterg: h_psi : 23.77s CPU 25.38s WALL ( 2461 calls) s_psi : 0.99s CPU 1.40s WALL ( 2461 calls) g_psi : 0.02s CPU 0.04s WALL ( 1746 calls) cdiaghg : 7.36s CPU 7.36s WALL ( 2396 calls) cegterg:over : 2.63s CPU 2.15s WALL ( 1746 calls) cegterg:upda : 0.07s CPU 0.30s WALL ( 1746 calls) cegterg:last : 0.02s CPU 0.14s WALL ( 650 calls) Called by h_psi: h_psi:vloc : 21.04s CPU 22.17s WALL ( 2461 calls) h_psi:vnl : 2.72s CPU 3.14s WALL ( 2461 calls) add_vuspsi : 0.41s CPU 0.90s WALL ( 2461 calls) General routines calbec : 3.13s CPU 2.70s WALL ( 3111 calls) fft : 0.81s CPU 1.66s WALL ( 325 calls) ffts : 0.07s CPU 0.09s WALL ( 84 calls) fftw : 22.95s CPU 23.27s WALL ( 224136 calls) interpolate : 0.20s CPU 0.25s WALL ( 84 calls) Parallel routines fft_scatter : 16.54s CPU 16.82s WALL ( 224545 calls) PWSCF : 1m 0.22s CPU 1m53.52s WALL This run was terminated on: 16:27:41 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=