Program PWSCF v.5.1.1 starts on 15Nov2015 at 0:13:44 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 7192 1076 166 Max 175 50 15 7197 1098 169 Sum 8395 2395 673 345355 52167 8009 bravais-lattice index = 14 lattice parameter (alat) = 12.3172 a.u. unit-cell volume = 898.5545 (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)= 12.317234 celldm(2)= 1.000000 celldm(3)= 0.555232 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 0.555232 ) 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 1.801050 ) 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 0.3001750), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6003500), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9005250), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3001750), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6003500), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9005250), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3001750), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6003500), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9005250), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3001750), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6003500), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9005250), 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: 345355 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 52167 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 280, 130) NL pseudopotentials 0.53 Mb ( 140, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 7197) G-vector shells 0.02 Mb ( 3263) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.22 Mb ( 280, 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 43.1 secs per-process dynamical memory: 82.2 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 = 9.55E-04, avg # of iterations = 1.1 total cpu time spent up to now is 85.5 secs total energy = -1282.86022036 Ry Harris-Foulkes estimate = -1283.34184912 Ry estimated scf accuracy < 1.04985920 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 3.4 total cpu time spent up to now is 116.6 secs total energy = -1282.17267379 Ry Harris-Foulkes estimate = -1284.33746273 Ry estimated scf accuracy < 25.15158769 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 3.8 total cpu time spent up to now is 144.5 secs total energy = -1283.22353748 Ry Harris-Foulkes estimate = -1283.25001709 Ry estimated scf accuracy < 0.22188612 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 1.4 total cpu time spent up to now is 163.8 secs total energy = -1283.23105743 Ry Harris-Foulkes estimate = -1283.23350513 Ry estimated scf accuracy < 0.04731634 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 1.6 total cpu time spent up to now is 183.6 secs total energy = -1283.22293056 Ry Harris-Foulkes estimate = -1283.23252207 Ry estimated scf accuracy < 0.10928356 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 2.2 total cpu time spent up to now is 205.7 secs total energy = -1283.22869691 Ry Harris-Foulkes estimate = -1283.22668996 Ry estimated scf accuracy < 0.02475983 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 1.1 total cpu time spent up to now is 224.5 secs total energy = -1283.22924881 Ry Harris-Foulkes estimate = -1283.22979857 Ry estimated scf accuracy < 0.00588867 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 1.7 total cpu time spent up to now is 244.4 secs total energy = -1283.22983085 Ry Harris-Foulkes estimate = -1283.22943752 Ry estimated scf accuracy < 0.00025939 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 4.5 total cpu time spent up to now is 276.3 secs total energy = -1283.23001755 Ry Harris-Foulkes estimate = -1283.22989980 Ry estimated scf accuracy < 0.00024886 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 1.0 total cpu time spent up to now is 295.0 secs total energy = -1283.23013571 Ry Harris-Foulkes estimate = -1283.23002062 Ry estimated scf accuracy < 0.00004180 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 1.0 total cpu time spent up to now is 313.6 secs total energy = -1283.23020625 Ry Harris-Foulkes estimate = -1283.23013617 Ry estimated scf accuracy < 0.00001941 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 1.0 total cpu time spent up to now is 332.2 secs total energy = -1283.23025239 Ry Harris-Foulkes estimate = -1283.23020648 Ry estimated scf accuracy < 0.00000621 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 350.7 secs total energy = -1283.23027829 Ry Harris-Foulkes estimate = -1283.23025251 Ry estimated scf accuracy < 0.00000442 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 1.0 total cpu time spent up to now is 369.3 secs total energy = -1283.23029240 Ry Harris-Foulkes estimate = -1283.23027833 Ry estimated scf accuracy < 0.00000367 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 387.8 secs total energy = -1283.23030027 Ry Harris-Foulkes estimate = -1283.23029243 Ry estimated scf accuracy < 0.00000100 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 414.9 secs total energy = -1283.23030826 Ry Harris-Foulkes estimate = -1283.23030040 Ry estimated scf accuracy < 0.00000308 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 436.8 secs total energy = -1283.23031016 Ry Harris-Foulkes estimate = -1283.23030836 Ry estimated scf accuracy < 0.00000321 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 1.0 total cpu time spent up to now is 455.4 secs total energy = -1283.23031091 Ry Harris-Foulkes estimate = -1283.23031016 Ry estimated scf accuracy < 0.00000600 Ry iteration # 19 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 1.0 total cpu time spent up to now is 473.9 secs total energy = -1283.23031143 Ry Harris-Foulkes estimate = -1283.23031091 Ry estimated scf accuracy < 0.00000674 Ry iteration # 20 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 1.0 total cpu time spent up to now is 492.5 secs total energy = -1283.23031117 Ry Harris-Foulkes estimate = -1283.23031143 Ry estimated scf accuracy < 0.00001110 Ry iteration # 21 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 513.1 secs total energy = -1283.23031149 Ry Harris-Foulkes estimate = -1283.23031119 Ry estimated scf accuracy < 0.00000398 Ry iteration # 22 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 1.0 total cpu time spent up to now is 531.7 secs total energy = -1283.23031206 Ry Harris-Foulkes estimate = -1283.23031151 Ry estimated scf accuracy < 0.00000099 Ry iteration # 23 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.17E-10, avg # of iterations = 1.0 total cpu time spent up to now is 550.4 secs total energy = -1283.23031241 Ry Harris-Foulkes estimate = -1283.23031207 Ry estimated scf accuracy < 0.00000072 Ry iteration # 24 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 569.0 secs total energy = -1283.23031253 Ry Harris-Foulkes estimate = -1283.23031241 Ry estimated scf accuracy < 0.00000038 Ry iteration # 25 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 590.1 secs total energy = -1283.23031295 Ry Harris-Foulkes estimate = -1283.23031256 Ry estimated scf accuracy < 0.00000069 Ry iteration # 26 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 608.6 secs total energy = -1283.23031312 Ry Harris-Foulkes estimate = -1283.23031295 Ry estimated scf accuracy < 0.00000031 Ry iteration # 27 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 629.2 secs total energy = -1283.23031313 Ry Harris-Foulkes estimate = -1283.23031313 Ry estimated scf accuracy < 0.00000013 Ry iteration # 28 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 1.0 total cpu time spent up to now is 647.7 secs total energy = -1283.23031315 Ry Harris-Foulkes estimate = -1283.23031313 Ry estimated scf accuracy < 0.00000002 Ry iteration # 29 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 2.1 total cpu time spent up to now is 668.3 secs total energy = -1283.23031316 Ry Harris-Foulkes estimate = -1283.23031316 Ry estimated scf accuracy < 0.00000003 Ry iteration # 30 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 1.1 total cpu time spent up to now is 687.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6515 PWs) bands (ev): -63.0517 -63.0517 -63.0506 -63.0506 -63.0506 -63.0506 -56.5897 -56.5897 -56.5700 -56.5700 -56.5700 -56.5700 -32.6849 -32.6849 -32.6830 -32.6830 -32.6782 -32.6782 -31.4869 -31.4869 -31.4816 -31.4816 -31.4760 -31.4760 -31.3291 -31.3291 -31.3261 -31.3261 -31.3249 -31.3249 -28.9791 -28.9791 -28.9698 -28.9698 -28.9177 -28.9177 -25.7241 -25.7241 -25.6682 -25.6682 -25.5736 -25.5736 -25.5013 -25.5013 -25.4998 -25.4998 -25.4650 -25.4650 2.6336 2.6336 3.9379 3.9379 4.2699 4.2699 10.0337 10.0337 10.0722 10.0722 10.2855 10.2855 10.3233 10.3233 10.5927 10.5927 11.8425 11.8425 11.8748 11.8748 11.8971 11.8971 12.2813 12.2813 12.8093 12.8093 12.8972 12.8972 13.5465 13.5465 13.6282 13.6282 13.7165 13.7165 13.9350 13.9350 13.9552 13.9552 13.9919 13.9919 14.0358 14.0358 14.3268 14.3268 15.0653 15.0653 15.2653 15.2653 15.3296 15.3296 15.3320 15.3320 15.3364 15.3364 15.7473 15.7473 16.0154 16.0154 16.0320 16.0320 16.0755 16.0755 16.0903 16.0903 16.2603 16.2603 16.3761 16.3761 16.3861 16.3861 16.4250 16.4250 16.4357 16.4357 16.5200 16.5200 17.7969 17.7969 19.4843 19.4843 20.0366 20.0367 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 0.1209 0.1209 0.0390 0.0390 0.0017 0.0017 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3002 ( 6515 PWs) bands (ev): -63.0517 -63.0517 -63.0506 -63.0506 -63.0506 -63.0506 -56.5894 -56.5894 -56.5698 -56.5698 -56.5698 -56.5698 -32.6852 -32.6852 -32.6835 -32.6834 -32.6784 -32.6784 -31.4873 -31.4873 -31.4820 -31.4820 -31.4766 -31.4765 -31.3299 -31.3299 -31.3270 -31.3269 -31.3254 -31.3254 -28.9802 -28.9802 -28.9706 -28.9698 -28.9196 -28.9196 -25.7246 -25.7246 -25.6673 -25.6673 -25.5759 -25.5738 -25.5065 -25.5065 -25.5027 -25.5022 -25.4682 -25.4682 2.8609 2.8609 4.0118 4.0118 4.3703 4.3703 10.2707 10.2707 10.2990 10.3072 10.3213 10.3213 10.4524 10.4524 10.4953 10.5084 11.4521 11.4521 11.7924 11.7924 11.8478 11.8557 11.9648 11.9648 12.8379 12.8379 12.8984 12.9102 13.0891 13.1205 13.1205 13.1703 13.3266 13.3266 13.8271 13.8271 13.9021 13.9574 14.0217 14.0217 14.4776 14.4840 14.5270 14.5270 15.2669 15.2669 15.3493 15.3493 15.4076 15.4180 15.4221 15.4221 15.4873 15.4992 15.5193 15.5193 16.0007 16.0007 16.0453 16.0453 16.0480 16.0662 16.1716 16.1716 16.2735 16.2735 16.2859 16.3614 16.4289 16.4289 16.4895 16.4895 16.4922 16.5509 16.5641 16.5641 18.0321 18.0321 18.2761 18.2761 19.8952 19.8956 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 0.2883 0.2883 0.0150 0.0150 0.0124 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6004 ( 6556 PWs) bands (ev): -63.0515 -63.0515 -63.0505 -63.0505 -63.0505 -63.0505 -56.5890 -56.5890 -56.5693 -56.5693 -56.5693 -56.5693 -32.6859 -32.6859 -32.6844 -32.6844 -32.6790 -32.6790 -31.4880 -31.4880 -31.4829 -31.4829 -31.4778 -31.4777 -31.3313 -31.3313 -31.3286 -31.3285 -31.3262 -31.3262 -28.9824 -28.9824 -28.9717 -28.9708 -28.9233 -28.9233 -25.7258 -25.7258 -25.6657 -25.6657 -25.5789 -25.5767 -25.5170 -25.5170 -25.5078 -25.5072 -25.4745 -25.4745 3.4223 3.4223 4.1351 4.1351 4.5912 4.5912 9.8277 9.8277 10.1673 10.1673 10.6868 10.6868 10.7028 10.7156 10.8141 10.8141 10.8578 10.8661 11.3034 11.3034 11.6580 11.6580 11.7269 11.7389 12.8737 12.8737 12.9135 12.9391 13.2214 13.2214 13.2336 13.2925 13.2961 13.2961 13.6395 13.6395 13.6973 13.7504 14.1306 14.1306 14.6274 14.6274 14.6328 14.6839 14.9006 14.9006 15.2852 15.2852 15.5718 15.5896 15.5896 15.5970 15.7928 15.7928 15.8033 15.8053 15.8517 15.8517 15.9233 15.9233 15.9452 15.9469 16.0022 16.0022 16.2010 16.2376 16.2448 16.2448 16.6046 16.6046 16.6067 16.6648 16.8792 16.8792 16.9927 16.9927 17.5077 17.5077 17.8151 17.8151 19.0819 19.0820 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 0.9917 0.9917 0.9598 0.9546 0.2653 0.2653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9005 ( 6556 PWs) bands (ev): -63.0515 -63.0515 -63.0504 -63.0504 -63.0504 -63.0504 -56.5887 -56.5887 -56.5691 -56.5691 -56.5691 -56.5691 -32.6862 -32.6862 -32.6848 -32.6848 -32.6793 -32.6793 -31.4883 -31.4883 -31.4834 -31.4834 -31.4784 -31.4784 -31.3320 -31.3320 -31.3293 -31.3293 -31.3266 -31.3266 -28.9835 -28.9835 -28.9717 -28.9717 -28.9251 -28.9251 -25.7264 -25.7264 -25.6650 -25.6650 -25.5794 -25.5794 -25.5220 -25.5220 -25.5097 -25.5097 -25.4776 -25.4776 3.8473 3.8473 4.1129 4.1129 4.7143 4.7143 9.4568 9.4568 9.6211 9.6211 10.7458 10.7458 10.7809 10.7809 10.9425 10.9425 11.1180 11.1180 11.1196 11.1196 11.5925 11.5925 11.6748 11.6748 12.9601 12.9601 13.0370 13.0370 13.3459 13.3459 13.3886 13.3886 13.4254 13.4254 13.8533 13.8533 13.8849 13.8849 14.4871 14.4871 14.6686 14.6686 14.7931 14.7931 14.7944 14.7944 14.8566 14.8566 15.3251 15.3251 15.3277 15.3277 15.7381 15.7381 15.7391 15.7391 15.7798 15.7798 15.8406 15.8406 15.8657 15.8657 15.9178 15.9178 16.2745 16.2745 16.3448 16.3448 16.7669 16.7669 16.8124 16.8124 17.0942 17.0942 17.2161 17.2161 17.2777 17.2777 17.8021 17.8021 18.3129 18.3129 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 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6524 PWs) bands (ev): -63.0516 -63.0516 -63.0508 -63.0508 -63.0506 -63.0506 -56.5897 -56.5897 -56.5701 -56.5701 -56.5700 -56.5700 -32.6844 -32.6844 -32.6827 -32.6827 -32.6789 -32.6789 -31.4859 -31.4859 -31.4816 -31.4816 -31.4770 -31.4769 -31.3287 -31.3287 -31.3263 -31.3262 -31.3253 -31.3252 -28.9789 -28.9789 -28.9690 -28.9690 -28.9188 -28.9188 -25.7234 -25.7234 -25.6674 -25.6673 -25.5747 -25.5747 -25.5022 -25.5022 -25.5002 -25.5002 -25.4642 -25.4642 2.8342 2.8351 3.8226 3.8297 4.1195 4.1262 9.5459 9.5660 9.7582 9.7762 10.3738 10.3983 10.6577 10.6641 10.7440 10.7680 11.6042 11.6088 11.8723 11.8840 12.1761 12.1911 12.3168 12.3201 12.8780 12.9017 13.1549 13.1724 13.1957 13.2453 13.4362 13.4850 13.8765 13.9370 13.9775 13.9903 14.0289 14.0874 14.1029 14.1124 14.2377 14.2539 14.5794 14.5982 14.8225 14.8327 15.2061 15.2135 15.3085 15.3565 15.3727 15.3938 15.4491 15.4497 15.6495 15.6896 15.8070 15.8072 15.9970 16.0091 16.0097 16.0193 16.0872 16.1185 16.1505 16.1936 16.2261 16.2365 16.3763 16.4041 16.5580 16.5846 16.9655 16.9859 17.1025 17.1103 18.2355 18.2544 19.1670 19.1682 19.2716 19.3127 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 0.3460 0.1784 0.1727 0.0930 0.0007 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 k = 0.0000 0.2887 0.3002 ( 6516 PWs) bands (ev): -63.0515 -63.0515 -63.0507 -63.0507 -63.0506 -63.0506 -56.5894 -56.5894 -56.5698 -56.5698 -56.5698 -56.5698 -32.6848 -32.6848 -32.6832 -32.6831 -32.6792 -32.6791 -31.4864 -31.4862 -31.4821 -31.4820 -31.4776 -31.4774 -31.3295 -31.3294 -31.3271 -31.3270 -31.3257 -31.3256 -28.9801 -28.9798 -28.9705 -28.9692 -28.9203 -28.9202 -25.7240 -25.7238 -25.6668 -25.6666 -25.5767 -25.5751 -25.5072 -25.5070 -25.5032 -25.5029 -25.4675 -25.4674 3.0424 3.0434 3.9220 3.9272 4.2357 4.2405 9.7200 9.7385 9.9622 9.9845 10.3121 10.3239 10.5454 10.5674 10.9251 10.9501 11.5301 11.5537 11.6986 11.7333 11.9443 11.9614 11.9794 11.9886 12.8566 12.9237 12.9636 12.9767 13.0407 13.0497 13.3585 13.3992 13.4692 13.5144 13.8741 13.9339 13.9942 14.0241 14.2529 14.2789 14.3065 14.3757 14.5001 14.5603 14.9740 14.9999 15.1698 15.2135 15.3767 15.3956 15.4498 15.4890 15.5882 15.6164 15.6654 15.6707 15.7606 15.7739 15.9835 15.9921 16.0065 16.0263 16.1017 16.1243 16.2638 16.2805 16.3579 16.3685 16.5351 16.5563 16.5794 16.6240 16.8846 16.9166 17.1277 17.1639 18.0895 18.0950 18.2416 18.2738 19.2458 19.2908 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 0.5892 0.4315 0.2088 0.0581 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 0.6004 ( 6527 PWs) bands (ev): -63.0514 -63.0514 -63.0506 -63.0506 -63.0504 -63.0504 -56.5889 -56.5889 -56.5693 -56.5693 -56.5693 -56.5693 -32.6854 -32.6854 -32.6840 -32.6840 -32.6798 -32.6798 -31.4871 -31.4870 -31.4830 -31.4829 -31.4787 -31.4786 -31.3310 -31.3309 -31.3287 -31.3285 -31.3266 -31.3265 -28.9821 -28.9818 -28.9721 -28.9708 -28.9234 -28.9233 -25.7250 -25.7248 -25.6656 -25.6654 -25.5795 -25.5777 -25.5171 -25.5169 -25.5082 -25.5081 -25.4739 -25.4738 3.5351 3.5361 4.1246 4.1262 4.4958 4.4967 9.5361 9.5373 10.0713 10.0788 10.3505 10.3805 10.5739 10.5864 10.9402 10.9698 11.1955 11.2066 11.3636 11.3884 11.6396 11.6450 11.7174 11.7449 13.0467 13.0787 13.1230 13.1581 13.2245 13.2536 13.3267 13.3473 13.4028 13.4393 13.6348 13.6951 13.7675 13.8474 14.2471 14.2652 14.3517 14.4166 14.4882 14.5232 14.7246 14.7697 15.2098 15.2169 15.4662 15.4740 15.5203 15.5374 15.6992 15.7116 15.7460 15.7582 15.8478 15.8534 15.8898 15.9025 15.9996 16.0089 16.0609 16.0722 16.2968 16.3270 16.4031 16.4172 16.4413 16.4544 16.5278 16.5700 17.2761 17.3300 17.5030 17.5553 17.7095 17.7490 17.9931 18.0386 18.8918 18.9291 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 0.9993 0.9982 0.3041 0.1808 0.0048 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.9005 ( 6536 PWs) bands (ev): -63.0513 -63.0513 -63.0505 -63.0505 -63.0504 -63.0504 -56.5887 -56.5887 -56.5691 -56.5691 -56.5691 -56.5690 -32.6858 -32.6857 -32.6845 -32.6844 -32.6801 -32.6801 -31.4875 -31.4875 -31.4834 -31.4833 -31.4792 -31.4792 -31.3317 -31.3316 -31.3295 -31.3293 -31.3270 -31.3269 -28.9831 -28.9830 -28.9723 -28.9723 -28.9248 -28.9248 -25.7255 -25.7255 -25.6650 -25.6649 -25.5802 -25.5802 -25.5218 -25.5218 -25.5105 -25.5105 -25.4770 -25.4770 3.8473 3.8473 4.2189 4.2195 4.6429 4.6438 9.3279 9.3291 9.5009 9.5023 10.2385 10.2470 10.9564 10.9747 11.0057 11.0092 11.2352 11.2642 11.4270 11.4322 11.4704 11.5076 11.5853 11.5973 13.1998 13.2027 13.2784 13.2937 13.3503 13.3666 13.4013 13.4263 13.5784 13.5957 13.6918 13.7054 13.7694 13.7866 14.3582 14.4305 14.4543 14.4609 14.5934 14.6606 14.6788 14.6879 14.8544 14.8607 15.2666 15.2767 15.3573 15.3638 15.6611 15.6661 15.6870 15.7065 15.7624 15.7811 15.8399 15.8455 15.9434 15.9524 15.9967 16.0018 16.3532 16.3558 16.3890 16.4053 16.5204 16.5248 16.5601 16.5642 17.4266 17.4530 17.6097 17.6569 17.6733 17.6866 18.2480 18.2573 18.4402 18.4686 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 0.9646 0.9334 0.3515 0.2707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6524 PWs) bands (ev): -63.0513 -63.0513 -63.0510 -63.0510 -63.0506 -63.0506 -56.5896 -56.5896 -56.5701 -56.5701 -56.5700 -56.5700 -32.6841 -32.6841 -32.6820 -32.6820 -32.6799 -32.6799 -31.4847 -31.4847 -31.4815 -31.4815 -31.4783 -31.4783 -31.3280 -31.3280 -31.3267 -31.3267 -31.3255 -31.3255 -28.9786 -28.9786 -28.9682 -28.9682 -28.9199 -28.9199 -25.7227 -25.7227 -25.6664 -25.6664 -25.5760 -25.5760 -25.5030 -25.5030 -25.5007 -25.5007 -25.4634 -25.4634 3.2066 3.2066 3.5316 3.5316 3.9830 3.9830 9.2981 9.2981 9.8399 9.8399 10.0045 10.0045 10.7450 10.7450 11.0740 11.0740 11.5844 11.5844 11.8131 11.8131 12.3599 12.3599 12.3968 12.3968 12.8092 12.8092 12.9531 12.9531 13.3237 13.3237 13.6144 13.6144 14.0421 14.0421 14.0549 14.0549 14.1030 14.1030 14.3567 14.3567 14.3920 14.3920 14.5809 14.5809 14.8340 14.8340 15.0967 15.0967 15.1158 15.1158 15.4140 15.4140 15.5137 15.5137 15.5979 15.5979 15.9174 15.9174 15.9664 15.9664 16.0220 16.0220 16.0699 16.0699 16.3143 16.3143 16.4138 16.4138 16.4620 16.4620 16.5511 16.5511 17.3601 17.3601 18.0357 18.0357 18.2072 18.2072 18.3936 18.3936 18.4428 18.4428 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 0.9946 0.9946 0.8342 0.8342 0.0781 0.0781 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3002 ( 6542 PWs) bands (ev): -63.0513 -63.0513 -63.0509 -63.0509 -63.0506 -63.0506 -56.5894 -56.5894 -56.5698 -56.5698 -56.5698 -56.5698 -32.6845 -32.6844 -32.6824 -32.6823 -32.6804 -32.6803 -31.4852 -31.4850 -31.4820 -31.4819 -31.4790 -31.4786 -31.3288 -31.3288 -31.3276 -31.3272 -31.3260 -31.3259 -28.9800 -28.9794 -28.9703 -28.9685 -28.9212 -28.9210 -25.7233 -25.7230 -25.6663 -25.6658 -25.5775 -25.5765 -25.5078 -25.5075 -25.5042 -25.5031 -25.4668 -25.4667 3.3543 3.3561 3.7101 3.7111 4.0977 4.1006 9.4463 9.4511 9.9965 9.9975 10.0203 10.0321 10.5034 10.5265 11.3210 11.3454 11.5783 11.6209 11.6508 11.6529 11.8534 11.8669 12.2036 12.2201 12.6025 12.6095 13.0491 13.0999 13.1260 13.1277 13.7195 13.7324 13.7815 13.7967 13.9346 13.9899 14.0269 14.0510 14.0611 14.0656 14.3424 14.4056 14.5311 14.6192 14.7525 14.8288 15.3140 15.3313 15.3349 15.3390 15.3679 15.3686 15.4731 15.4818 15.7338 15.7564 15.8679 15.8806 15.9017 15.9205 16.0536 16.0627 16.0887 16.1115 16.2102 16.2333 16.3536 16.3655 16.7245 16.7246 16.9213 16.9290 17.4403 17.5135 17.6294 17.6350 17.7042 17.7496 18.2568 18.3059 18.7382 18.7449 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 0.9996 0.9983 0.9932 0.0082 0.0042 0.0006 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 k = 0.0000-0.5774 0.6004 ( 6540 PWs) bands (ev): -63.0512 -63.0512 -63.0508 -63.0508 -63.0504 -63.0504 -56.5889 -56.5889 -56.5694 -56.5694 -56.5693 -56.5693 -32.6851 -32.6851 -32.6831 -32.6830 -32.6811 -32.6810 -31.4861 -31.4858 -31.4829 -31.4828 -31.4800 -31.4797 -31.3305 -31.3305 -31.3288 -31.3285 -31.3270 -31.3269 -28.9820 -28.9813 -28.9727 -28.9709 -28.9234 -28.9233 -25.7243 -25.7239 -25.6656 -25.6651 -25.5801 -25.5788 -25.5171 -25.5169 -25.5094 -25.5085 -25.4733 -25.4732 3.6742 3.6760 4.1290 4.1304 4.3617 4.3644 9.2500 9.2509 10.0340 10.0472 10.1941 10.2275 10.4494 10.4689 11.0349 11.0629 11.2209 11.2740 11.6064 11.6077 11.6547 11.6954 11.8031 11.8115 13.0158 13.0210 13.2269 13.2704 13.3312 13.3434 13.4119 13.4125 13.5273 13.5827 13.7337 13.7594 13.9352 13.9514 14.0837 14.1244 14.2138 14.2302 14.4499 14.4632 14.5488 14.6108 15.0939 15.1363 15.5022 15.5188 15.5259 15.5315 15.6229 15.6393 15.7890 15.8038 15.8582 15.8636 15.9285 15.9398 16.0621 16.0672 16.1585 16.1745 16.2333 16.2603 16.3743 16.3814 16.4768 16.4954 16.5226 16.5632 17.7049 17.7060 17.7233 17.7948 17.9167 17.9899 18.3434 18.3497 18.5069 18.5393 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 0.9879 0.9726 0.0044 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.9005 ( 6508 PWs) bands (ev): -63.0511 -63.0511 -63.0507 -63.0507 -63.0504 -63.0504 -56.5886 -56.5886 -56.5691 -56.5691 -56.5691 -56.5691 -32.6854 -32.6854 -32.6834 -32.6834 -32.6814 -32.6814 -31.4863 -31.4863 -31.4833 -31.4833 -31.4804 -31.4804 -31.3313 -31.3313 -31.3293 -31.3293 -31.3274 -31.3274 -28.9826 -28.9826 -28.9729 -28.9729 -28.9244 -28.9244 -25.7246 -25.7246 -25.6650 -25.6650 -25.5809 -25.5809 -25.5216 -25.5216 -25.5113 -25.5113 -25.4764 -25.4764 3.8473 3.8473 4.3847 4.3847 4.5184 4.5184 9.0557 9.0557 9.6238 9.6238 9.9042 9.9042 10.8028 10.8028 11.2351 11.2351 11.3341 11.3341 11.4047 11.4047 11.5806 11.5806 11.8396 11.8396 13.2615 13.2615 13.3019 13.3019 13.3791 13.3791 13.5009 13.5009 13.5459 13.5459 13.6931 13.6931 13.9336 13.9336 14.0977 14.0977 14.3082 14.3082 14.4160 14.4160 14.5907 14.5907 14.8668 14.8668 15.3089 15.3089 15.4539 15.4539 15.6061 15.6061 15.7194 15.7194 15.8507 15.8507 15.9037 15.9037 16.0320 16.0320 16.1947 16.1947 16.2234 16.2234 16.3743 16.3743 16.4170 16.4170 16.4358 16.4358 17.5149 17.5149 17.9484 17.9484 18.2464 18.2464 18.3921 18.3921 18.8459 18.8459 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 0.9980 0.0390 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6541 PWs) bands (ev): -63.0514 -63.0514 -63.0510 -63.0510 -63.0506 -63.0506 -56.5896 -56.5896 -56.5701 -56.5701 -56.5701 -56.5701 -32.6841 -32.6841 -32.6820 -32.6820 -32.6800 -32.6800 -31.4847 -31.4847 -31.4815 -31.4815 -31.4783 -31.4783 -31.3280 -31.3280 -31.3268 -31.3268 -31.3255 -31.3255 -28.9786 -28.9786 -28.9682 -28.9682 -28.9200 -28.9200 -25.7227 -25.7227 -25.6665 -25.6665 -25.5760 -25.5760 -25.5030 -25.5030 -25.5007 -25.5007 -25.4634 -25.4634 3.1556 3.1556 3.6804 3.6804 3.8810 3.8810 9.4578 9.4578 9.6299 9.6299 9.9795 9.9795 10.7456 10.7456 11.2208 11.2208 11.4812 11.4812 11.9788 11.9788 12.2761 12.2761 12.4130 12.4130 12.7423 12.7423 13.1740 13.1740 13.2769 13.2769 13.6057 13.6057 13.6522 13.6522 13.8807 13.8807 14.2544 14.2544 14.3473 14.3473 14.5840 14.5840 14.7374 14.7374 14.8213 14.8213 14.9771 14.9771 15.2642 15.2642 15.3646 15.3646 15.4987 15.4987 15.5691 15.5691 15.7511 15.7511 15.9848 15.9848 16.0437 16.0437 16.1166 16.1166 16.2247 16.2247 16.3700 16.3700 16.4647 16.4647 16.6077 16.6077 17.5924 17.5924 17.8686 17.8686 18.1556 18.1556 18.7058 18.7058 18.7397 18.7397 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 0.5652 0.5652 0.0168 0.0168 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 k = 0.2500 0.4330 0.3002 ( 6518 PWs) bands (ev): -63.0513 -63.0513 -63.0509 -63.0509 -63.0506 -63.0506 -56.5894 -56.5894 -56.5698 -56.5698 -56.5698 -56.5698 -32.6844 -32.6844 -32.6824 -32.6823 -32.6803 -32.6803 -31.4853 -31.4850 -31.4820 -31.4818 -31.4789 -31.4787 -31.3289 -31.3288 -31.3275 -31.3273 -31.3260 -31.3259 -28.9798 -28.9794 -28.9702 -28.9685 -28.9211 -28.9210 -25.7232 -25.7230 -25.6661 -25.6659 -25.5775 -25.5764 -25.5078 -25.5076 -25.5041 -25.5031 -25.4667 -25.4667 3.3183 3.3195 3.8194 3.8205 4.0242 4.0243 9.5094 9.5129 9.8216 9.8268 10.0474 10.0517 10.6194 10.6232 11.3073 11.3174 11.4674 11.4930 11.8321 11.8650 11.9875 11.9964 12.0420 12.0425 12.5890 12.6007 13.1009 13.1745 13.2648 13.2747 13.4984 13.5372 13.5603 13.5646 13.9248 13.9454 13.9889 14.0179 14.2451 14.2733 14.3953 14.4239 14.6464 14.6538 14.7930 14.8647 15.1427 15.1606 15.3985 15.4097 15.4374 15.4439 15.5138 15.5159 15.6192 15.6281 15.7865 15.8133 15.9388 15.9423 16.0186 16.0288 16.2155 16.2156 16.2431 16.2553 16.3014 16.3067 16.6588 16.6698 16.7562 16.7739 17.3487 17.3862 17.7941 17.8101 17.9909 18.0056 18.3532 18.3828 18.8135 18.8550 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 0.9745 0.9674 0.0975 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6004 ( 6519 PWs) bands (ev): -63.0512 -63.0512 -63.0508 -63.0508 -63.0504 -63.0504 -56.5889 -56.5889 -56.5693 -56.5693 -56.5693 -56.5693 -32.6851 -32.6851 -32.6832 -32.6831 -32.6811 -32.6810 -31.4861 -31.4858 -31.4830 -31.4828 -31.4799 -31.4797 -31.3305 -31.3304 -31.3287 -31.3286 -31.3270 -31.3269 -28.9818 -28.9815 -28.9726 -28.9709 -28.9234 -28.9233 -25.7242 -25.7240 -25.6654 -25.6652 -25.5801 -25.5788 -25.5171 -25.5169 -25.5094 -25.5085 -25.4732 -25.4732 3.6658 3.6670 4.1531 4.1541 4.3493 4.3494 9.2420 9.2424 10.0206 10.0229 10.0534 10.0691 10.7699 10.7808 11.0706 11.0803 11.1317 11.1592 11.5279 11.5399 11.5554 11.5815 11.9275 11.9331 12.9668 12.9673 13.2016 13.2826 13.3198 13.3578 13.4881 13.5087 13.6268 13.6591 13.6918 13.7449 13.8446 13.8683 14.0272 14.0494 14.2788 14.2867 14.4998 14.5205 14.5211 14.6061 15.1345 15.1368 15.4927 15.4952 15.5634 15.5668 15.6015 15.6074 15.7796 15.7929 15.8318 15.8425 15.8831 15.8852 16.0639 16.0835 16.1193 16.1387 16.2841 16.2882 16.3513 16.3539 16.4727 16.4852 16.5365 16.5577 17.5001 17.5109 17.5831 17.6047 17.9957 18.0258 18.5909 18.6398 18.7882 18.8236 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 0.9995 0.0039 0.0009 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 = 0.2500 0.4330-0.9005 ( 6550 PWs) bands (ev): -63.0511 -63.0511 -63.0507 -63.0507 -63.0504 -63.0504 -56.5886 -56.5886 -56.5691 -56.5691 -56.5691 -56.5691 -32.6854 -32.6854 -32.6835 -32.6835 -32.6814 -32.6814 -31.4863 -31.4863 -31.4833 -31.4833 -31.4804 -31.4804 -31.3313 -31.3313 -31.3293 -31.3293 -31.3275 -31.3275 -28.9827 -28.9827 -28.9730 -28.9730 -28.9245 -28.9245 -25.7246 -25.7246 -25.6650 -25.6650 -25.5810 -25.5810 -25.5216 -25.5216 -25.5113 -25.5113 -25.4765 -25.4765 3.8473 3.8473 4.3670 4.3670 4.5381 4.5381 9.0376 9.0376 9.6184 9.6184 9.9163 9.9163 11.0016 11.0016 11.1365 11.1365 11.2486 11.2486 11.3237 11.3237 11.5372 11.5372 11.9048 11.9048 13.2815 13.2815 13.3246 13.3246 13.5366 13.5366 13.5804 13.5804 13.6248 13.6248 13.6561 13.6561 13.6912 13.6912 14.0741 14.0741 14.3602 14.3602 14.4289 14.4289 14.5655 14.5655 14.8847 14.8847 15.3336 15.3336 15.4338 15.4338 15.5750 15.5750 15.7815 15.7815 15.8348 15.8348 15.8635 15.8635 16.0245 16.0245 16.0864 16.0864 16.2830 16.2830 16.3889 16.3889 16.4046 16.4046 16.4412 16.4412 17.6499 17.6499 17.7434 17.7434 18.1117 18.1117 18.3098 18.3098 18.5321 18.5321 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 0.0656 0.0656 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.9884 ev ! total energy = -1283.23031319 Ry Harris-Foulkes estimate = -1283.23031316 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -520.85444140 Ry hartree contribution = 317.03168027 Ry xc contribution = -196.38141423 Ry ewald contribution = -883.02512233 Ry smearing contrib. (-TS) = -0.00101550 Ry convergence has been achieved in 30 iterations Writing output data file MnAsRu.save init_run : 10.78s CPU 19.31s WALL ( 1 calls) electrons : 630.95s CPU 644.32s WALL ( 1 calls) Called by init_run: wfcinit : 5.43s CPU 6.58s WALL ( 1 calls) potinit : 0.79s CPU 2.24s WALL ( 1 calls) Called by electrons: c_bands : 440.34s CPU 450.70s WALL ( 31 calls) sum_band : 149.03s CPU 150.24s WALL ( 31 calls) v_of_rho : 1.64s CPU 2.43s WALL ( 31 calls) v_h : 0.12s CPU 0.12s WALL ( 31 calls) v_xc : 1.51s CPU 1.94s WALL ( 31 calls) newd : 39.57s CPU 39.85s WALL ( 31 calls) mix_rho : 1.10s CPU 1.90s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.70s WALL ( 1008 calls) cegterg : 427.06s CPU 437.17s WALL ( 496 calls) Called by sum_band: sum_band:bec : 8.12s CPU 8.32s WALL ( 496 calls) addusdens : 18.90s CPU 18.93s WALL ( 31 calls) Called by *egterg: h_psi : 215.17s CPU 218.29s WALL ( 1329 calls) s_psi : 28.82s CPU 28.94s WALL ( 1329 calls) g_psi : 0.29s CPU 0.29s WALL ( 817 calls) cdiaghg : 103.35s CPU 103.67s WALL ( 1297 calls) cegterg:over : 34.13s CPU 34.17s WALL ( 817 calls) cegterg:upda : 7.36s CPU 7.39s WALL ( 817 calls) cegterg:last : 6.24s CPU 6.26s WALL ( 496 calls) Called by h_psi: h_psi:vloc : 162.00s CPU 163.49s WALL ( 1329 calls) h_psi:vnl : 52.71s CPU 54.25s WALL ( 1329 calls) add_vuspsi : 21.89s CPU 22.83s WALL ( 1329 calls) General routines calbec : 45.18s CPU 45.70s WALL ( 1825 calls) fft : 3.52s CPU 4.90s WALL ( 955 calls) ffts : 0.17s CPU 0.21s WALL ( 248 calls) fftw : 177.54s CPU 176.95s WALL ( 679600 calls) interpolate : 1.01s CPU 1.08s WALL ( 248 calls) Parallel routines fft_scatter : 117.16s CPU 116.36s WALL ( 680803 calls) PWSCF : 10m53.40s CPU 11m40.30s WALL This run was terminated on: 0:25:23 15Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=