Program PWSCF v.5.1.1 starts on 12Nov2015 at 1:25: 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 Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P renormalized 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 174 49 14 7180 1077 166 Max 176 50 15 7183 1094 169 Sum 8395 2383 673 344683 52131 8009 bravais-lattice index = 14 lattice parameter (alat) = 12.3125 a.u. unit-cell volume = 896.6249 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 12.312510 celldm(2)= 1.000000 celldm(3)= 0.554677 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.554677 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.802850 ) 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 Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Ru 16.00 101.07000 Ru( 1.00) Mn 15.00 54.93800 Mn( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3004750), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6009500), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9014250), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3004750), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6009500), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9014250), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3004750), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6009500), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9014250), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3004750), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6009500), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9014250), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 344683 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 52131 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 284, 130) NL pseudopotentials 0.53 Mb ( 142, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 7181) G-vector shells 0.02 Mb ( 3256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.25 Mb ( 284, 520) Each subspace H/S matrix 4.13 Mb ( 520, 520) Each matrix 0.98 Mb ( 246, 2, 130) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 107.99589, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 44.7 secs per-process dynamical memory: 82.4 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.48E-04, avg # of iterations = 1.2 total cpu time spent up to now is 87.3 secs total energy = -1282.87217137 Ry Harris-Foulkes estimate = -1283.35064758 Ry estimated scf accuracy < 1.04314661 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.66E-04, avg # of iterations = 3.4 total cpu time spent up to now is 116.2 secs total energy = -1282.20147446 Ry Harris-Foulkes estimate = -1284.32027281 Ry estimated scf accuracy < 24.39045456 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.66E-04, avg # of iterations = 3.9 total cpu time spent up to now is 148.3 secs total energy = -1283.23351996 Ry Harris-Foulkes estimate = -1283.25939171 Ry estimated scf accuracy < 0.21111073 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 1.4 total cpu time spent up to now is 170.6 secs total energy = -1283.24123108 Ry Harris-Foulkes estimate = -1283.24296170 Ry estimated scf accuracy < 0.06494664 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 192.8 secs total energy = -1283.22985279 Ry Harris-Foulkes estimate = -1283.24228736 Ry estimated scf accuracy < 0.10351730 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-05, avg # of iterations = 2.1 total cpu time spent up to now is 215.9 secs total energy = -1283.23715340 Ry Harris-Foulkes estimate = -1283.23479017 Ry estimated scf accuracy < 0.06393168 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 2.0 total cpu time spent up to now is 239.1 secs total energy = -1283.23753068 Ry Harris-Foulkes estimate = -1283.23961763 Ry estimated scf accuracy < 0.02809206 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 2.0 total cpu time spent up to now is 263.4 secs total energy = -1283.23899520 Ry Harris-Foulkes estimate = -1283.23812965 Ry estimated scf accuracy < 0.00207392 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 3.5 total cpu time spent up to now is 289.4 secs total energy = -1283.23921577 Ry Harris-Foulkes estimate = -1283.23907997 Ry estimated scf accuracy < 0.00010216 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.46E-08, avg # of iterations = 4.1 total cpu time spent up to now is 325.7 secs total energy = -1283.23932383 Ry Harris-Foulkes estimate = -1283.23924225 Ry estimated scf accuracy < 0.00001203 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 1.6 total cpu time spent up to now is 348.1 secs total energy = -1283.23935551 Ry Harris-Foulkes estimate = -1283.23932417 Ry estimated scf accuracy < 0.00001706 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 373.5 secs total energy = -1283.23940449 Ry Harris-Foulkes estimate = -1283.23935700 Ry estimated scf accuracy < 0.00004694 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 397.7 secs total energy = -1283.23941636 Ry Harris-Foulkes estimate = -1283.23940508 Ry estimated scf accuracy < 0.00000188 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 1.0 total cpu time spent up to now is 419.5 secs total energy = -1283.23942089 Ry Harris-Foulkes estimate = -1283.23941639 Ry estimated scf accuracy < 0.00000583 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 1.0 total cpu time spent up to now is 442.2 secs total energy = -1283.23942448 Ry Harris-Foulkes estimate = -1283.23942092 Ry estimated scf accuracy < 0.00000110 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 466.2 secs total energy = -1283.23942756 Ry Harris-Foulkes estimate = -1283.23942451 Ry estimated scf accuracy < 0.00000018 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 2.2 total cpu time spent up to now is 490.7 secs total energy = -1283.23942875 Ry Harris-Foulkes estimate = -1283.23942757 Ry estimated scf accuracy < 0.00000018 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 512.4 secs total energy = -1283.23942941 Ry Harris-Foulkes estimate = -1283.23942876 Ry estimated scf accuracy < 0.00000059 Ry iteration # 19 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 2.0 total cpu time spent up to now is 536.5 secs total energy = -1283.23942945 Ry Harris-Foulkes estimate = -1283.23942942 Ry estimated scf accuracy < 0.00000285 Ry iteration # 20 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 2.0 total cpu time spent up to now is 560.9 secs total energy = -1283.23942967 Ry Harris-Foulkes estimate = -1283.23942945 Ry estimated scf accuracy < 0.00000107 Ry iteration # 21 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 580.2 secs total energy = -1283.23942978 Ry Harris-Foulkes estimate = -1283.23942967 Ry estimated scf accuracy < 0.00000121 Ry iteration # 22 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 599.6 secs total energy = -1283.23942988 Ry Harris-Foulkes estimate = -1283.23942978 Ry estimated scf accuracy < 0.00000085 Ry iteration # 23 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 618.7 secs total energy = -1283.23942993 Ry Harris-Foulkes estimate = -1283.23942988 Ry estimated scf accuracy < 0.00000069 Ry iteration # 24 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 637.2 secs total energy = -1283.23943002 Ry Harris-Foulkes estimate = -1283.23942993 Ry estimated scf accuracy < 0.00000016 Ry iteration # 25 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 655.8 secs total energy = -1283.23943012 Ry Harris-Foulkes estimate = -1283.23943002 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 676.7 secs total energy = -1283.23943014 Ry Harris-Foulkes estimate = -1283.23943012 Ry estimated scf accuracy < 0.00000016 Ry iteration # 27 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 697.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6515 PWs) bands (ev): -63.0204 -63.0204 -63.0194 -63.0194 -63.0194 -63.0194 -56.5482 -56.5482 -56.5303 -56.5303 -56.5303 -56.5303 -32.6521 -32.6521 -32.6504 -32.6504 -32.6462 -32.6462 -31.4522 -31.4522 -31.4473 -31.4473 -31.4425 -31.4425 -31.3011 -31.3011 -31.2982 -31.2982 -31.2976 -31.2976 -28.9366 -28.9366 -28.9283 -28.9283 -28.8798 -28.8798 -25.6760 -25.6760 -25.6247 -25.6247 -25.5347 -25.5347 -25.4631 -25.4631 -25.4628 -25.4628 -25.4306 -25.4306 2.6583 2.6583 3.9654 3.9654 4.3111 4.3111 10.0917 10.0917 10.1364 10.1364 10.2963 10.2963 10.3258 10.3258 10.6672 10.6672 11.8356 11.8356 11.8887 11.8887 11.9496 11.9496 12.3337 12.3337 12.8285 12.8285 12.9163 12.9163 13.5690 13.5690 13.6257 13.6257 13.7128 13.7128 14.0387 14.0387 14.0451 14.0451 14.0488 14.0488 14.1087 14.1087 14.3878 14.3878 15.1980 15.1980 15.2557 15.2557 15.3280 15.3280 15.3478 15.3478 15.3580 15.3580 15.7299 15.7299 16.0161 16.0161 16.0793 16.0793 16.1456 16.1456 16.2016 16.2016 16.3252 16.3252 16.3861 16.3861 16.4049 16.4049 16.4345 16.4345 16.4365 16.4365 16.5191 16.5191 17.7729 17.7729 19.4164 19.4164 20.1396 20.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3556 0.3556 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3005 ( 6491 PWs) bands (ev): -63.0203 -63.0203 -63.0193 -63.0193 -63.0193 -63.0193 -56.5479 -56.5479 -56.5301 -56.5301 -56.5300 -56.5300 -32.6524 -32.6524 -32.6509 -32.6509 -32.6464 -32.6464 -31.4525 -31.4525 -31.4478 -31.4478 -31.4432 -31.4430 -31.3018 -31.3018 -31.2991 -31.2989 -31.2980 -31.2980 -28.9377 -28.9377 -28.9291 -28.9282 -28.8816 -28.8816 -25.6764 -25.6764 -25.6237 -25.6237 -25.5368 -25.5348 -25.4681 -25.4681 -25.4662 -25.4658 -25.4339 -25.4339 2.8845 2.8845 4.0403 4.0403 4.4159 4.4159 10.3286 10.3286 10.3633 10.3711 10.3855 10.3855 10.4537 10.4537 10.4886 10.5035 11.5146 11.5146 11.7966 11.7966 11.8508 11.8577 12.0165 12.0165 12.8532 12.8532 12.9230 12.9231 13.1140 13.1579 13.1579 13.2062 13.4140 13.4140 13.8850 13.8850 13.9604 14.0229 14.0796 14.0796 14.5119 14.5152 14.5510 14.5510 15.2829 15.2829 15.4001 15.4001 15.4110 15.4162 15.4273 15.4273 15.5124 15.5201 15.5431 15.5431 16.0078 16.0078 16.0583 16.0720 16.1371 16.1371 16.1979 16.1979 16.3109 16.3109 16.3216 16.3902 16.4713 16.4713 16.5064 16.5156 16.5156 16.5591 16.6596 16.6596 18.0286 18.0286 18.2790 18.2790 19.9832 19.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5030 0.5030 0.0242 0.0089 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6010 ( 6532 PWs) bands (ev): -63.0202 -63.0202 -63.0192 -63.0192 -63.0192 -63.0192 -56.5475 -56.5475 -56.5296 -56.5296 -56.5296 -56.5296 -32.6531 -32.6531 -32.6519 -32.6518 -32.6470 -32.6470 -31.4533 -31.4533 -31.4487 -31.4487 -31.4444 -31.4443 -31.3031 -31.3031 -31.3006 -31.3004 -31.2988 -31.2988 -28.9400 -28.9400 -28.9302 -28.9293 -28.8852 -28.8852 -25.6776 -25.6776 -25.6221 -25.6221 -25.5394 -25.5373 -25.4786 -25.4786 -25.4716 -25.4711 -25.4404 -25.4404 3.4417 3.4417 4.1673 4.1673 4.6473 4.6473 9.8712 9.8712 10.2366 10.2366 10.6895 10.6895 10.7126 10.7290 10.8490 10.8490 10.8838 10.8931 11.3454 11.3454 11.6822 11.6822 11.7502 11.7608 12.8956 12.8956 12.9383 12.9586 13.2472 13.2472 13.2552 13.3123 13.3575 13.3575 13.6671 13.6671 13.7209 13.7687 14.2298 14.2298 14.6633 14.6633 14.6836 14.7322 14.8299 14.8299 15.3649 15.3649 15.5882 15.6112 15.6112 15.6141 15.8041 15.8041 15.8149 15.8187 15.9023 15.9023 15.9515 15.9515 15.9736 15.9750 15.9966 15.9966 16.2747 16.3120 16.3231 16.3231 16.6357 16.6357 16.6362 16.6915 16.9821 16.9821 17.0834 17.0834 17.5845 17.5845 17.8630 17.8630 19.1273 19.1280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9845 0.9845 0.9259 0.9187 0.6970 0.6970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9014 ( 6556 PWs) bands (ev): -63.0202 -63.0202 -63.0192 -63.0192 -63.0192 -63.0192 -56.5472 -56.5472 -56.5293 -56.5293 -56.5293 -56.5293 -32.6534 -32.6534 -32.6524 -32.6524 -32.6472 -32.6472 -31.4537 -31.4537 -31.4492 -31.4492 -31.4450 -31.4450 -31.3037 -31.3037 -31.3012 -31.3012 -31.2992 -31.2992 -28.9412 -28.9412 -28.9303 -28.9303 -28.8870 -28.8870 -25.6782 -25.6782 -25.6213 -25.6213 -25.5399 -25.5399 -25.4837 -25.4837 -25.4739 -25.4739 -25.4437 -25.4437 3.8553 3.8553 4.1556 4.1556 4.7768 4.7768 9.5337 9.5337 9.6534 9.6534 10.7399 10.7399 10.7776 10.7776 10.9757 10.9757 11.1475 11.1475 11.1503 11.1503 11.6275 11.6275 11.7051 11.7051 12.9796 12.9796 13.0545 13.0545 13.3273 13.3273 13.4019 13.4019 13.4073 13.4073 13.9137 13.9137 13.9437 13.9437 14.5874 14.5874 14.6850 14.6850 14.8074 14.8074 14.8557 14.8557 14.9375 14.9375 15.3359 15.3359 15.3393 15.3393 15.7830 15.7830 15.7897 15.7897 15.8349 15.8349 15.8409 15.8409 15.8881 15.8881 15.9176 15.9176 16.3671 16.3671 16.4344 16.4344 16.8047 16.8047 16.8447 16.8447 17.1393 17.1393 17.3708 17.3708 17.3949 17.3949 17.8273 17.8273 18.3249 18.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6502 PWs) bands (ev): -63.0202 -63.0202 -63.0195 -63.0195 -63.0194 -63.0194 -56.5482 -56.5482 -56.5303 -56.5303 -56.5303 -56.5303 -32.6517 -32.6517 -32.6502 -32.6502 -32.6468 -32.6468 -31.4513 -31.4513 -31.4474 -31.4474 -31.4433 -31.4433 -31.3007 -31.3007 -31.2984 -31.2984 -31.2978 -31.2977 -28.9363 -28.9363 -28.9275 -28.9275 -28.8808 -28.8808 -25.6753 -25.6753 -25.6238 -25.6238 -25.5360 -25.5360 -25.4640 -25.4639 -25.4633 -25.4632 -25.4297 -25.4297 2.8569 2.8578 3.8526 3.8593 4.1638 4.1701 9.5773 9.5982 9.7738 9.7921 10.3870 10.4109 10.7299 10.7419 10.7831 10.8001 11.6421 11.6463 11.8999 11.9113 12.2330 12.2471 12.3733 12.3769 12.8887 12.9100 13.1662 13.1850 13.2455 13.2926 13.4620 13.5062 13.8982 13.9537 14.0071 14.0246 14.1047 14.1490 14.1666 14.1813 14.2815 14.3034 14.6347 14.6559 14.9296 14.9425 15.2138 15.2227 15.3155 15.3659 15.3936 15.4176 15.4656 15.4673 15.6293 15.6687 15.8174 15.8212 16.0125 16.0184 16.1165 16.1181 16.1449 16.1579 16.1934 16.2281 16.2378 16.2468 16.3953 16.4191 16.5808 16.6053 16.9834 16.9998 17.1874 17.1945 18.2595 18.2759 19.1515 19.1519 19.3271 19.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4169 0.3174 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3005 ( 6512 PWs) bands (ev): -63.0202 -63.0202 -63.0195 -63.0195 -63.0193 -63.0193 -56.5479 -56.5479 -56.5301 -56.5301 -56.5301 -56.5301 -32.6520 -32.6520 -32.6506 -32.6506 -32.6471 -32.6471 -31.4518 -31.4516 -31.4479 -31.4478 -31.4439 -31.4439 -31.3014 -31.3014 -31.2991 -31.2991 -31.2982 -31.2981 -28.9376 -28.9373 -28.9290 -28.9277 -28.8824 -28.8822 -25.6758 -25.6756 -25.6232 -25.6230 -25.5377 -25.5362 -25.4688 -25.4686 -25.4668 -25.4663 -25.4332 -25.4331 3.0635 3.0645 3.9533 3.9583 4.2830 4.2875 9.7531 9.7733 9.9795 10.0028 10.3585 10.3698 10.5657 10.5869 10.9576 10.9819 11.5778 11.6008 11.7392 11.7756 11.9762 11.9948 12.0320 12.0396 12.8878 12.9589 12.9854 13.0166 13.0877 13.0947 13.3807 13.4203 13.5141 13.5571 13.9052 13.9589 14.0387 14.0623 14.2959 14.3212 14.3505 14.4123 14.5619 14.6177 14.9954 15.0251 15.2299 15.2675 15.3937 15.4165 15.4783 15.5154 15.5817 15.6153 15.6777 15.6884 15.7853 15.7905 15.9963 16.0023 16.0654 16.0829 16.1237 16.1494 16.3058 16.3283 16.3940 16.4102 16.5672 16.5921 16.6027 16.6470 16.9539 16.9844 17.1785 17.2140 18.1254 18.1309 18.2549 18.2838 19.3174 19.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7017 0.6025 0.0144 0.0041 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6010 ( 6518 PWs) bands (ev): -63.0200 -63.0200 -63.0193 -63.0193 -63.0192 -63.0192 -56.5474 -56.5474 -56.5296 -56.5296 -56.5296 -56.5296 -32.6527 -32.6527 -32.6515 -32.6515 -32.6477 -32.6477 -31.4526 -31.4524 -31.4488 -31.4487 -31.4452 -31.4451 -31.3028 -31.3027 -31.3007 -31.3005 -31.2990 -31.2989 -28.9397 -28.9394 -28.9306 -28.9293 -28.8854 -28.8853 -25.6767 -25.6766 -25.6219 -25.6217 -25.5401 -25.5385 -25.4787 -25.4786 -25.4722 -25.4720 -25.4398 -25.4397 3.5505 3.5515 4.1615 4.1630 4.5504 4.5512 9.5771 9.5791 10.1158 10.1245 10.3635 10.3936 10.6140 10.6262 10.9610 10.9891 11.2219 11.2337 11.4005 11.4251 11.6683 11.6716 11.7514 11.7761 13.0807 13.1078 13.1632 13.1959 13.2702 13.2921 13.3599 13.3811 13.4337 13.4715 13.6483 13.7053 13.7732 13.8504 14.2913 14.3148 14.4292 14.4761 14.5376 14.5674 14.7106 14.7575 15.2758 15.2817 15.5043 15.5107 15.5535 15.5706 15.7113 15.7243 15.7726 15.7806 15.8619 15.8749 15.9228 15.9467 16.0161 16.0303 16.0877 16.0975 16.3552 16.3844 16.4497 16.4712 16.4890 16.4948 16.5394 16.5790 17.3706 17.4308 17.5972 17.6645 17.7537 17.7940 18.0220 18.0635 18.9468 18.9867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9981 0.9890 0.3551 0.1627 0.0028 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.9014 ( 6512 PWs) bands (ev): -63.0200 -63.0200 -63.0193 -63.0193 -63.0192 -63.0192 -56.5471 -56.5471 -56.5293 -56.5293 -56.5293 -56.5293 -32.6530 -32.6530 -32.6520 -32.6520 -32.6480 -32.6480 -31.4530 -31.4529 -31.4493 -31.4492 -31.4458 -31.4457 -31.3035 -31.3034 -31.3014 -31.3012 -31.2994 -31.2993 -28.9407 -28.9406 -28.9308 -28.9308 -28.8868 -28.8868 -25.6772 -25.6772 -25.6212 -25.6212 -25.5407 -25.5407 -25.4835 -25.4835 -25.4747 -25.4746 -25.4430 -25.4430 3.8549 3.8549 4.2632 4.2638 4.7021 4.7030 9.3613 9.3626 9.5651 9.5668 10.2561 10.2651 10.9616 10.9810 11.0359 11.0396 11.2642 11.2933 11.4476 11.4492 11.5007 11.5390 11.6229 11.6327 13.2280 13.2284 13.2870 13.2994 13.3580 13.3781 13.4154 13.4346 13.5960 13.6056 13.7337 13.7515 13.8020 13.8224 14.4068 14.4820 14.5315 14.5382 14.6164 14.6624 14.6941 14.7153 14.9296 14.9360 15.3071 15.3166 15.3949 15.4008 15.6668 15.6705 15.7357 15.7539 15.7898 15.8069 15.8791 15.8856 15.9733 15.9842 16.0262 16.0313 16.4072 16.4138 16.4461 16.4715 16.5593 16.5676 16.5898 16.5982 17.5039 17.5461 17.6555 17.7441 17.7988 17.8096 18.3004 18.3116 18.4539 18.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9273 0.8513 0.2080 0.1528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6520 PWs) bands (ev): -63.0200 -63.0200 -63.0197 -63.0197 -63.0194 -63.0194 -56.5481 -56.5481 -56.5304 -56.5304 -56.5303 -56.5303 -32.6514 -32.6514 -32.6495 -32.6495 -32.6477 -32.6477 -31.4502 -31.4502 -31.4473 -31.4473 -31.4445 -31.4445 -31.3001 -31.3001 -31.2990 -31.2990 -31.2978 -31.2978 -28.9361 -28.9361 -28.9266 -28.9266 -28.8820 -28.8820 -25.6745 -25.6745 -25.6229 -25.6229 -25.5374 -25.5374 -25.4646 -25.4646 -25.4639 -25.4639 -25.4289 -25.4289 3.2129 3.2129 3.5816 3.5816 4.0259 4.0259 9.3239 9.3239 9.8396 9.8396 10.0102 10.0102 10.8303 10.8303 11.1009 11.1009 11.6401 11.6401 11.8488 11.8488 12.4190 12.4190 12.4567 12.4567 12.8612 12.8612 12.9583 12.9583 13.3510 13.3510 13.6467 13.6467 14.0776 14.0776 14.1155 14.1155 14.1500 14.1500 14.3624 14.3624 14.3929 14.3929 14.6778 14.6778 14.8504 14.8504 15.1027 15.1027 15.1843 15.1843 15.4476 15.4476 15.5671 15.5671 15.6224 15.6224 15.9101 15.9101 15.9581 15.9581 16.0668 16.0668 16.1461 16.1461 16.3363 16.3363 16.4551 16.4551 16.5117 16.5117 16.5666 16.5666 17.3810 17.3810 18.1467 18.1467 18.2456 18.2456 18.4096 18.4096 18.4753 18.4753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9750 0.9750 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3005 ( 6514 PWs) bands (ev): -63.0200 -63.0200 -63.0197 -63.0197 -63.0193 -63.0193 -56.5479 -56.5479 -56.5301 -56.5301 -56.5301 -56.5301 -32.6518 -32.6517 -32.6499 -32.6498 -32.6481 -32.6480 -31.4508 -31.4504 -31.4478 -31.4478 -31.4452 -31.4448 -31.3009 -31.3008 -31.2997 -31.2994 -31.2984 -31.2982 -28.9374 -28.9368 -28.9287 -28.9270 -28.8832 -28.8830 -25.6751 -25.6747 -25.6227 -25.6222 -25.5387 -25.5377 -25.4694 -25.4691 -25.4677 -25.4665 -25.4324 -25.4323 3.3606 3.3624 3.7597 3.7606 4.1431 4.1457 9.4750 9.4806 10.0197 10.0214 10.0267 10.0378 10.5416 10.5671 11.3477 11.3736 11.6286 11.6730 11.6997 11.7003 11.9080 11.9227 12.2501 12.2665 12.6696 12.6759 13.0682 13.1074 13.1388 13.1469 13.7736 13.8062 13.8177 13.8183 13.9330 14.0123 14.0424 14.0700 14.0855 14.1081 14.3890 14.4412 14.5714 14.6481 14.8268 14.8995 15.3494 15.3639 15.3751 15.3898 15.4005 15.4283 15.4877 15.4976 15.7613 15.7832 15.8746 15.8822 15.9386 15.9487 16.0684 16.0750 16.1321 16.1614 16.2446 16.2691 16.3837 16.4014 16.7559 16.7598 16.9227 16.9296 17.5294 17.6119 17.6837 17.6875 17.7788 17.8296 18.2720 18.3178 18.7513 18.7575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9939 0.9873 0.0116 0.0072 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6010 ( 6528 PWs) bands (ev): -63.0199 -63.0199 -63.0195 -63.0195 -63.0192 -63.0192 -56.5473 -56.5473 -56.5296 -56.5296 -56.5296 -56.5296 -32.6524 -32.6524 -32.6507 -32.6506 -32.6489 -32.6488 -31.4517 -31.4513 -31.4488 -31.4488 -31.4463 -31.4459 -31.3024 -31.3024 -31.3009 -31.3007 -31.2993 -31.2991 -28.9395 -28.9389 -28.9312 -28.9295 -28.8855 -28.8853 -25.6760 -25.6756 -25.6219 -25.6215 -25.5409 -25.5397 -25.4788 -25.4786 -25.4734 -25.4724 -25.4391 -25.4391 3.6808 3.6825 4.1775 4.1786 4.4129 4.4153 9.2893 9.2913 10.0697 10.0831 10.2093 10.2438 10.4881 10.5064 11.0612 11.0893 11.2572 11.3106 11.6406 11.6444 11.6724 11.7133 11.8428 11.8511 13.0749 13.0818 13.2511 13.2928 13.3548 13.3648 13.4657 13.4693 13.5432 13.5935 13.7618 13.7839 13.9456 13.9626 14.0898 14.1269 14.2530 14.2680 14.4873 14.4959 14.6401 14.6957 15.1501 15.1955 15.5174 15.5346 15.5649 15.5684 15.6670 15.6789 15.8267 15.8438 15.8669 15.8689 15.9534 15.9672 16.0848 16.0877 16.1916 16.2044 16.2657 16.2980 16.4160 16.4293 16.4888 16.4969 16.5617 16.6034 17.7302 17.7744 17.8420 17.9038 17.9494 18.0253 18.4160 18.4257 18.5861 18.6150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9524 0.0035 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.9014 ( 6500 PWs) bands (ev): -63.0198 -63.0198 -63.0195 -63.0195 -63.0192 -63.0192 -56.5471 -56.5471 -56.5294 -56.5294 -56.5293 -56.5293 -32.6528 -32.6528 -32.6510 -32.6510 -32.6493 -32.6493 -31.4519 -31.4519 -31.4493 -31.4493 -31.4467 -31.4467 -31.3032 -31.3032 -31.3014 -31.3014 -31.2996 -31.2996 -28.9402 -28.9402 -28.9315 -28.9315 -28.8865 -28.8865 -25.6762 -25.6762 -25.6213 -25.6213 -25.5415 -25.5415 -25.4833 -25.4833 -25.4754 -25.4754 -25.4423 -25.4423 3.8545 3.8545 4.4322 4.4322 4.5730 4.5730 9.0905 9.0905 9.6750 9.6750 9.9312 9.9312 10.8362 10.8362 11.2412 11.2412 11.3763 11.3763 11.4289 11.4289 11.5987 11.5987 11.8765 11.8765 13.3071 13.3071 13.3319 13.3319 13.4150 13.4150 13.5025 13.5025 13.5889 13.5889 13.6906 13.6906 13.9534 13.9534 14.1262 14.1262 14.3557 14.3557 14.4825 14.4825 14.5853 14.5853 14.9461 14.9461 15.3583 15.3583 15.4824 15.4824 15.6132 15.6132 15.7753 15.7753 15.8710 15.8710 15.9445 15.9445 16.0702 16.0702 16.2158 16.2158 16.2232 16.2232 16.4231 16.4231 16.4658 16.4658 16.4933 16.4933 17.5612 17.5612 18.0588 18.0588 18.3349 18.3349 18.4048 18.4048 18.9031 18.9031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6537 PWs) bands (ev): -63.0201 -63.0201 -63.0197 -63.0197 -63.0195 -63.0195 -56.5481 -56.5481 -56.5304 -56.5304 -56.5304 -56.5304 -32.6514 -32.6514 -32.6495 -32.6495 -32.6477 -32.6477 -31.4502 -31.4502 -31.4473 -31.4473 -31.4445 -31.4445 -31.3000 -31.3000 -31.2990 -31.2990 -31.2978 -31.2978 -28.9361 -28.9361 -28.9267 -28.9267 -28.8820 -28.8820 -25.6745 -25.6745 -25.6229 -25.6229 -25.5374 -25.5374 -25.4646 -25.4646 -25.4639 -25.4639 -25.4289 -25.4289 3.1688 3.1688 3.7188 3.7188 3.9289 3.9289 9.4835 9.4835 9.6359 9.6359 9.9845 9.9845 10.8311 10.8311 11.2440 11.2440 11.5178 11.5178 12.0267 12.0267 12.3431 12.3431 12.4716 12.4716 12.7958 12.7958 13.1864 13.1864 13.2891 13.2891 13.6478 13.6478 13.6896 13.6896 13.8978 13.8978 14.2545 14.2545 14.4068 14.4068 14.6416 14.6416 14.7976 14.7976 14.8692 14.8692 15.0048 15.0048 15.2967 15.2967 15.3993 15.3993 15.5519 15.5519 15.5968 15.5968 15.7183 15.7183 16.0018 16.0018 16.1322 16.1322 16.1646 16.1646 16.2548 16.2548 16.4132 16.4132 16.4744 16.4744 16.6291 16.6291 17.6056 17.6056 17.9653 17.9653 18.1821 18.1821 18.7453 18.7453 18.7751 18.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6122 0.6122 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3005 ( 6504 PWs) bands (ev): -63.0200 -63.0200 -63.0196 -63.0196 -63.0193 -63.0193 -56.5479 -56.5479 -56.5301 -56.5301 -56.5301 -56.5301 -32.6517 -32.6517 -32.6499 -32.6498 -32.6481 -32.6481 -31.4509 -31.4504 -31.4479 -31.4477 -31.4451 -31.4449 -31.3009 -31.3008 -31.2996 -31.2996 -31.2983 -31.2983 -28.9372 -28.9369 -28.9287 -28.9270 -28.8832 -28.8831 -25.6750 -25.6748 -25.6226 -25.6223 -25.5387 -25.5377 -25.4693 -25.4692 -25.4676 -25.4665 -25.4323 -25.4323 3.3295 3.3307 3.8601 3.8613 4.0732 4.0734 9.5462 9.5502 9.8301 9.8347 10.0590 10.0643 10.6673 10.6718 11.3267 11.3367 11.5069 11.5327 11.8869 11.9194 12.0414 12.0510 12.0943 12.0961 12.6637 12.6742 13.1266 13.1976 13.2837 13.2894 13.5244 13.5594 13.5847 13.5888 13.9474 13.9622 13.9870 14.0214 14.3012 14.3293 14.4533 14.4765 14.7013 14.7131 14.8311 14.9029 15.2032 15.2233 15.4244 15.4387 15.4713 15.4745 15.5301 15.5351 15.6710 15.6777 15.7680 15.7995 15.9645 15.9687 16.0412 16.0490 16.2362 16.2372 16.3043 16.3168 16.3412 16.3505 16.6871 16.7006 16.7780 16.7974 17.4416 17.4798 17.8480 17.8636 18.0406 18.0559 18.3598 18.3894 18.8393 18.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9608 0.9472 0.0801 0.0469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6010 ( 6501 PWs) bands (ev): -63.0198 -63.0198 -63.0195 -63.0195 -63.0192 -63.0192 -56.5473 -56.5473 -56.5296 -56.5296 -56.5296 -56.5296 -32.6524 -32.6524 -32.6507 -32.6506 -32.6489 -32.6488 -31.4517 -31.4513 -31.4489 -31.4487 -31.4462 -31.4460 -31.3025 -31.3024 -31.3008 -31.3007 -31.2992 -31.2992 -28.9393 -28.9390 -28.9311 -28.9294 -28.8854 -28.8853 -25.6759 -25.6757 -25.6218 -25.6215 -25.5408 -25.5397 -25.4787 -25.4786 -25.4733 -25.4724 -25.4391 -25.4390 3.6735 3.6746 4.1991 4.2002 4.4014 4.4017 9.2834 9.2842 10.0538 10.0553 10.0759 10.0910 10.8021 10.8125 11.0987 11.1082 11.1663 11.1927 11.5524 11.5647 11.5837 11.6071 11.9736 11.9787 13.0360 13.0379 13.2241 13.3047 13.3497 13.3854 13.5070 13.5255 13.6414 13.6803 13.7084 13.7507 13.8551 13.8754 14.0664 14.0966 14.3411 14.3524 14.5264 14.5658 14.5790 14.6584 15.1905 15.1977 15.5112 15.5133 15.6143 15.6160 15.6230 15.6319 15.8068 15.8161 15.8361 15.8498 15.9235 15.9255 16.0767 16.0971 16.1530 16.1719 16.2949 16.2994 16.3967 16.4030 16.5181 16.5251 16.5757 16.5995 17.5892 17.5958 17.6521 17.6762 18.0485 18.0801 18.6428 18.6924 18.8484 18.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9977 0.0063 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9014 ( 6530 PWs) bands (ev): -63.0198 -63.0198 -63.0195 -63.0195 -63.0192 -63.0192 -56.5471 -56.5471 -56.5294 -56.5294 -56.5293 -56.5293 -32.6527 -32.6527 -32.6511 -32.6511 -32.6492 -32.6492 -31.4519 -31.4519 -31.4493 -31.4493 -31.4467 -31.4467 -31.3032 -31.3032 -31.3013 -31.3013 -31.2996 -31.2996 -28.9402 -28.9402 -28.9315 -28.9315 -28.8866 -28.8866 -25.6763 -25.6763 -25.6213 -25.6213 -25.5416 -25.5416 -25.4834 -25.4834 -25.4755 -25.4755 -25.4424 -25.4424 3.8545 3.8545 4.4147 4.4147 4.5926 4.5926 9.0721 9.0721 9.6680 9.6680 9.9452 9.9452 11.0351 11.0351 11.1681 11.1681 11.2583 11.2583 11.3565 11.3565 11.5513 11.5513 11.9476 11.9476 13.3124 13.3124 13.3605 13.3605 13.5444 13.5444 13.6113 13.6113 13.6464 13.6464 13.6764 13.6764 13.7057 13.7057 14.1190 14.1190 14.4134 14.4134 14.4741 14.4741 14.5788 14.5788 14.9650 14.9650 15.3764 15.3764 15.4715 15.4715 15.5682 15.5682 15.8183 15.8183 15.8515 15.8515 15.9025 15.9025 16.0651 16.0651 16.1181 16.1181 16.2957 16.2957 16.4384 16.4384 16.4598 16.4598 16.4912 16.4912 17.7161 17.7161 17.7791 17.7791 18.2238 18.2238 18.3700 18.3700 18.6027 18.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0148 0.0148 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.0080 ev ! total energy = -1283.23943023 Ry Harris-Foulkes estimate = -1283.23943014 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -520.59001845 Ry hartree contribution = 317.04240541 Ry xc contribution = -196.39190885 Ry ewald contribution = -883.29905280 Ry smearing contrib. (-TS) = -0.00085555 Ry convergence has been achieved in 27 iterations Writing output data file MnAsRu.save init_run : 12.53s CPU 19.25s WALL ( 1 calls) electrons : 640.15s CPU 653.51s WALL ( 1 calls) Called by init_run: wfcinit : 5.46s CPU 6.33s WALL ( 1 calls) potinit : 0.67s CPU 2.13s WALL ( 1 calls) Called by electrons: c_bands : 458.49s CPU 468.71s WALL ( 28 calls) sum_band : 141.14s CPU 142.26s WALL ( 28 calls) v_of_rho : 1.53s CPU 2.38s WALL ( 28 calls) v_h : 0.15s CPU 0.23s WALL ( 28 calls) v_xc : 1.38s CPU 1.83s WALL ( 28 calls) newd : 38.80s CPU 38.95s WALL ( 28 calls) mix_rho : 1.01s CPU 1.90s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.68s WALL ( 912 calls) cegterg : 445.02s CPU 455.02s WALL ( 448 calls) Called by sum_band: sum_band:bec : 7.79s CPU 7.95s WALL ( 448 calls) addusdens : 18.17s CPU 18.20s WALL ( 28 calls) Called by *egterg: h_psi : 214.91s CPU 217.85s WALL ( 1302 calls) s_psi : 29.45s CPU 29.48s WALL ( 1302 calls) g_psi : 0.29s CPU 0.31s WALL ( 838 calls) cdiaghg : 120.58s CPU 120.84s WALL ( 1270 calls) cegterg:over : 34.10s CPU 34.10s WALL ( 838 calls) cegterg:upda : 8.16s CPU 8.17s WALL ( 838 calls) cegterg:last : 6.64s CPU 6.64s WALL ( 448 calls) Called by h_psi: h_psi:vloc : 161.66s CPU 163.03s WALL ( 1302 calls) h_psi:vnl : 52.71s CPU 54.22s WALL ( 1302 calls) add_vuspsi : 22.06s CPU 22.98s WALL ( 1302 calls) General routines calbec : 44.03s CPU 44.58s WALL ( 1750 calls) fft : 3.19s CPU 4.57s WALL ( 862 calls) ffts : 0.14s CPU 0.17s WALL ( 224 calls) fftw : 169.72s CPU 171.09s WALL ( 618560 calls) interpolate : 0.87s CPU 0.95s WALL ( 224 calls) Parallel routines fft_scatter : 108.04s CPU 108.20s WALL ( 619646 calls) PWSCF : 11m 3.47s CPU 11m50.56s WALL This run was terminated on: 1:36:58 12Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=