Program PWSCF v.5.4.0 starts on 10Apr2017 at 16:59:21 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 33 9 1818 1773 258 Max 35 34 10 1826 1794 262 Sum 2475 2447 677 131041 128575 18661 bravais-lattice index = 14 lattice parameter (alat) = 8.8704 a.u. unit-cell volume = 1330.0403 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 5 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.870374 celldm(2)= 1.278867 celldm(3)= 1.655518 celldm(4)= -0.215485 celldm(5)= -0.169367 celldm(6)= -0.304199 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.389030 1.218259 0.000000 ) a(3) = ( -0.280390 -0.464025 1.564225 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.319333 0.273981 ) b(2) = ( 0.000000 0.820843 0.243502 ) b(3) = ( 0.000000 0.000000 0.639294 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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. # 5 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 1.00) Mn 15.00 54.93800 Mn( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2130980), wk = 0.0333333 k( 3) = ( 0.0000000 0.2052109 0.0608755), wk = 0.0333333 k( 4) = ( 0.0000000 0.2052109 0.2739735), wk = 0.0333333 k( 5) = ( 0.0000000 0.2052109 -0.1522225), wk = 0.0333333 k( 6) = ( 0.0000000 -0.4104217 -0.1217509), wk = 0.0166667 k( 7) = ( 0.0000000 -0.4104217 0.0913471), wk = 0.0333333 k( 8) = ( 0.2000000 0.0638666 0.0547962), wk = 0.0333333 k( 9) = ( 0.2000000 0.0638666 0.2678942), wk = 0.0333333 k( 10) = ( 0.2000000 0.0638666 -0.1583018), wk = 0.0333333 k( 11) = ( 0.2000000 0.2690775 0.1156717), wk = 0.0333333 k( 12) = ( 0.2000000 0.2690775 0.3287697), wk = 0.0333333 k( 13) = ( 0.2000000 0.2690775 -0.0974263), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3465551 -0.0669547), wk = 0.0333333 k( 15) = ( 0.2000000 -0.3465551 0.1461433), wk = 0.0333333 k( 16) = ( 0.2000000 -0.3465551 -0.2800527), wk = 0.0333333 k( 17) = ( 0.2000000 -0.1413443 -0.0060793), wk = 0.0333333 k( 18) = ( 0.2000000 -0.1413443 0.2070187), wk = 0.0333333 k( 19) = ( 0.2000000 -0.1413443 -0.2191773), wk = 0.0333333 k( 20) = ( 0.4000000 0.1277332 0.1095924), wk = 0.0333333 k( 21) = ( 0.4000000 0.1277332 0.3226904), wk = 0.0333333 k( 22) = ( 0.4000000 0.1277332 -0.1035056), wk = 0.0333333 k( 23) = ( 0.4000000 0.3329441 0.1704679), wk = 0.0333333 k( 24) = ( 0.4000000 0.3329441 0.3835659), wk = 0.0333333 k( 25) = ( 0.4000000 0.3329441 -0.0426301), wk = 0.0333333 k( 26) = ( 0.4000000 -0.2826885 -0.0121585), wk = 0.0333333 k( 27) = ( 0.4000000 -0.2826885 0.2009395), wk = 0.0333333 k( 28) = ( 0.4000000 -0.2826885 -0.2252565), wk = 0.0333333 k( 29) = ( 0.4000000 -0.0774776 0.0487169), wk = 0.0333333 k( 30) = ( 0.4000000 -0.0774776 0.2618149), wk = 0.0333333 k( 31) = ( 0.4000000 -0.0774776 -0.1643811), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0333333 k( 10) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0333333 k( 11) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2500000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0333333 k( 22) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0333333 k( 23) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 24) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0333333 k( 25) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 27) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 k( 28) = ( 0.4000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2500000 0.3333333), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2500000 -0.3333333), wk = 0.0333333 Dense grid: 131041 G-vectors FFT dimensions: ( 54, 72, 90) Smooth grid: 128575 G-vectors FFT dimensions: ( 54, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 462, 128) NL pseudopotentials 0.95 Mb ( 231, 270) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.01 Mb ( 1821) G-vector shells 0.01 Mb ( 1821) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.61 Mb ( 462, 512) Each subspace H/S matrix 0.11 Mb ( 85, 85) Each matrix 1.05 Mb ( 270, 2, 128) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 105.98657, renormalised to 106.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 12.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 51.4 secs total energy = -795.90913894 Ry Harris-Foulkes estimate = -802.63165745 Ry estimated scf accuracy < 8.22643609 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 3.3 total cpu time spent up to now is 91.7 secs total energy = -794.59081396 Ry Harris-Foulkes estimate = -819.75433380 Ry estimated scf accuracy < 94.22484276 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 4.0 total cpu time spent up to now is 133.0 secs total energy = -799.70859642 Ry Harris-Foulkes estimate = -802.45272452 Ry estimated scf accuracy < 11.66074119 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-03, avg # of iterations = 1.0 total cpu time spent up to now is 156.9 secs total energy = -800.76931607 Ry Harris-Foulkes estimate = -801.32986890 Ry estimated scf accuracy < 2.37500460 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 4.1 total cpu time spent up to now is 187.6 secs total energy = -801.15439789 Ry Harris-Foulkes estimate = -801.37016586 Ry estimated scf accuracy < 7.10089678 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 1.0 total cpu time spent up to now is 210.6 secs total energy = -801.09463285 Ry Harris-Foulkes estimate = -801.21310381 Ry estimated scf accuracy < 2.14084635 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 233.1 secs total energy = -801.04723204 Ry Harris-Foulkes estimate = -801.19211682 Ry estimated scf accuracy < 0.86252101 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 1.2 total cpu time spent up to now is 257.4 secs total energy = -801.29519789 Ry Harris-Foulkes estimate = -801.36463938 Ry estimated scf accuracy < 7.13445429 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 280.8 secs total energy = -801.19735784 Ry Harris-Foulkes estimate = -801.31857003 Ry estimated scf accuracy < 6.31972337 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 303.8 secs total energy = -801.15536612 Ry Harris-Foulkes estimate = -801.22246335 Ry estimated scf accuracy < 3.59236980 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 327.1 secs total energy = -801.17444848 Ry Harris-Foulkes estimate = -801.18545383 Ry estimated scf accuracy < 0.13233206 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.8 total cpu time spent up to now is 353.3 secs total energy = -801.19272305 Ry Harris-Foulkes estimate = -801.18250986 Ry estimated scf accuracy < 0.45345528 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 376.9 secs total energy = -801.19523487 Ry Harris-Foulkes estimate = -801.19526837 Ry estimated scf accuracy < 0.61829907 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 400.3 secs total energy = -801.14057746 Ry Harris-Foulkes estimate = -801.19618346 Ry estimated scf accuracy < 0.63844762 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.1 total cpu time spent up to now is 425.5 secs total energy = -801.15103564 Ry Harris-Foulkes estimate = -801.17993280 Ry estimated scf accuracy < 0.16719232 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 448.7 secs total energy = -801.16234161 Ry Harris-Foulkes estimate = -801.16544593 Ry estimated scf accuracy < 0.01420762 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 6.8 total cpu time spent up to now is 483.4 secs total energy = -801.15832844 Ry Harris-Foulkes estimate = -801.16972243 Ry estimated scf accuracy < 0.08809584 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 506.0 secs total energy = -801.16450801 Ry Harris-Foulkes estimate = -801.16506008 Ry estimated scf accuracy < 0.00834931 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-06, avg # of iterations = 2.0 total cpu time spent up to now is 530.6 secs total energy = -801.16446270 Ry Harris-Foulkes estimate = -801.16547546 Ry estimated scf accuracy < 0.01340617 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-06, avg # of iterations = 1.2 total cpu time spent up to now is 553.2 secs total energy = -801.16449657 Ry Harris-Foulkes estimate = -801.16503318 Ry estimated scf accuracy < 0.01241466 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-06, avg # of iterations = 1.0 total cpu time spent up to now is 576.1 secs total energy = -801.16439164 Ry Harris-Foulkes estimate = -801.16481071 Ry estimated scf accuracy < 0.00628977 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 598.1 secs total energy = -801.16443183 Ry Harris-Foulkes estimate = -801.16477259 Ry estimated scf accuracy < 0.00729926 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 621.1 secs total energy = -801.16457369 Ry Harris-Foulkes estimate = -801.16461622 Ry estimated scf accuracy < 0.00053397 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-07, avg # of iterations = 2.2 total cpu time spent up to now is 646.7 secs total energy = -801.16459922 Ry Harris-Foulkes estimate = -801.16460581 Ry estimated scf accuracy < 0.00002096 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 4.2 total cpu time spent up to now is 685.0 secs total energy = -801.16460659 Ry Harris-Foulkes estimate = -801.16461224 Ry estimated scf accuracy < 0.00002383 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 1.1 total cpu time spent up to now is 709.4 secs total energy = -801.16460862 Ry Harris-Foulkes estimate = -801.16460945 Ry estimated scf accuracy < 0.00001481 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 733.4 secs total energy = -801.16460903 Ry Harris-Foulkes estimate = -801.16460975 Ry estimated scf accuracy < 0.00000592 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-09, avg # of iterations = 1.0 total cpu time spent up to now is 757.3 secs total energy = -801.16460927 Ry Harris-Foulkes estimate = -801.16460951 Ry estimated scf accuracy < 0.00000100 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 786.7 secs total energy = -801.16460942 Ry Harris-Foulkes estimate = -801.16460953 Ry estimated scf accuracy < 0.00000217 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 809.6 secs total energy = -801.16460940 Ry Harris-Foulkes estimate = -801.16460953 Ry estimated scf accuracy < 0.00000084 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 832.7 secs total energy = -801.16460940 Ry Harris-Foulkes estimate = -801.16460952 Ry estimated scf accuracy < 0.00000320 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 855.0 secs total energy = -801.16460933 Ry Harris-Foulkes estimate = -801.16460958 Ry estimated scf accuracy < 0.00000195 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 878.2 secs total energy = -801.16460944 Ry Harris-Foulkes estimate = -801.16460951 Ry estimated scf accuracy < 0.00000153 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 903.0 secs total energy = -801.16460947 Ry Harris-Foulkes estimate = -801.16460948 Ry estimated scf accuracy < 0.00000009 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-11, avg # of iterations = 2.1 total cpu time spent up to now is 930.0 secs total energy = -801.16460947 Ry Harris-Foulkes estimate = -801.16460948 Ry estimated scf accuracy < 0.00000009 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-11, avg # of iterations = 1.0 total cpu time spent up to now is 953.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16077 PWs) bands (ev): -76.7158 -76.7158 -46.6871 -46.6871 -46.4600 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1085 -45.1085 -21.8836 -21.8836 -19.9644 -19.9644 -19.6620 -19.6620 -18.7314 -18.7314 -18.5658 -18.5658 -18.5475 -18.5475 -18.4384 -18.4384 -18.2742 -18.2742 -18.2532 -18.2532 -17.9442 -17.9442 -17.5067 -17.5067 -16.0074 -16.0074 -15.9413 -15.9413 -14.9283 -14.9283 -14.6183 -14.6183 -13.8428 -13.8428 -5.8699 -5.8699 -4.9056 -4.9056 -3.6157 -3.6157 -3.4639 -3.4639 -3.2152 -3.2152 -3.0305 -3.0305 -2.6323 -2.6323 -2.2522 -2.2522 -2.1490 -2.1490 -1.8307 -1.8307 -1.5053 -1.5053 -1.4178 -1.4178 -1.2107 -1.2107 -1.1313 -1.1313 -0.9499 -0.9499 -0.7766 -0.7766 -0.6573 -0.6573 -0.4631 -0.4631 -0.2312 -0.2312 0.0261 0.0261 0.1941 0.1941 0.4866 0.4866 0.8026 0.8026 0.9715 0.9715 1.1816 1.1816 1.6627 1.6627 1.9831 1.9831 2.4092 2.4092 2.6305 2.6305 2.8510 2.8510 2.9318 2.9318 3.0172 3.0172 3.0772 3.0772 4.2432 4.2432 5.2427 5.2427 8.1797 8.1797 10.8850 10.8850 11.5223 11.5223 11.7221 11.7221 12.3874 12.3874 12.5498 12.5498 12.5786 12.5786 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 0.9998 0.9998 0.9272 0.9272 0.0234 0.0234 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 k = 0.0000 0.0000 0.2131 ( 16088 PWs) bands (ev): -76.7162 -76.7162 -46.6871 -46.6871 -46.4600 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1085 -45.1085 -21.8835 -21.8835 -19.9645 -19.9645 -19.6620 -19.6620 -18.7315 -18.7313 -18.5659 -18.5657 -18.5476 -18.5475 -18.4388 -18.4382 -18.2748 -18.2744 -18.2534 -18.2527 -17.9416 -17.9412 -17.5115 -17.5115 -16.0075 -16.0075 -15.9401 -15.9401 -14.8995 -14.8994 -14.6472 -14.6471 -13.8422 -13.8421 -5.8284 -5.8283 -4.9718 -4.9716 -3.6138 -3.6136 -3.4371 -3.4361 -3.2606 -3.2597 -3.0293 -3.0290 -2.6364 -2.6358 -2.2965 -2.2942 -2.1345 -2.1318 -1.7887 -1.7867 -1.4754 -1.4644 -1.4218 -1.4084 -1.2007 -1.1969 -1.1296 -1.1271 -0.9586 -0.9544 -0.7746 -0.7689 -0.6598 -0.6570 -0.4083 -0.4068 -0.2270 -0.2195 -0.0580 -0.0506 0.2821 0.2854 0.4808 0.4818 0.8615 0.8633 0.9856 0.9879 1.1114 1.1128 1.7001 1.7027 1.8595 1.8639 2.2496 2.2519 2.7528 2.7562 2.8558 2.8691 2.9059 2.9258 2.9607 2.9705 3.0330 3.0378 4.3202 4.3203 5.2365 5.2365 8.6566 8.6569 9.9463 9.9475 11.5487 11.5504 11.9684 11.9724 12.3404 12.3499 12.4422 12.4482 12.7617 12.7650 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 0.9997 0.9992 0.9884 0.9520 0.6028 0.4261 0.0074 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2052 0.0609 ( 16091 PWs) bands (ev): -76.7164 -76.7164 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1085 -45.1085 -21.8835 -21.8835 -19.9411 -19.9406 -19.6899 -19.6891 -18.7375 -18.7321 -18.5753 -18.5713 -18.5530 -18.5466 -18.4439 -18.4395 -18.2843 -18.2803 -18.2556 -18.2505 -17.9209 -17.9181 -17.4871 -17.4849 -16.0177 -16.0172 -15.9495 -15.9490 -14.9114 -14.9113 -14.6394 -14.6394 -13.8458 -13.8458 -5.8381 -5.8379 -4.9155 -4.9152 -3.6199 -3.6195 -3.4457 -3.4445 -3.2489 -3.2477 -2.9088 -2.9084 -2.5939 -2.5928 -2.2759 -2.2742 -2.1134 -2.1104 -1.8208 -1.8191 -1.5660 -1.5600 -1.3840 -1.3778 -1.2763 -1.2661 -1.1961 -1.1914 -0.9974 -0.9858 -0.8404 -0.8263 -0.7007 -0.6973 -0.4267 -0.4212 -0.1818 -0.1745 -0.0000 0.0057 0.2247 0.2273 0.4699 0.4719 0.7860 0.7886 0.9872 0.9892 1.1677 1.1716 1.6862 1.6890 1.8977 1.9018 2.3055 2.3085 2.7031 2.7103 2.8322 2.8571 2.8771 2.9080 3.0000 3.0106 3.0544 3.0629 4.3015 4.3019 5.2701 5.2701 8.6843 8.6851 10.9268 10.9285 11.2600 11.2639 11.6633 11.6663 11.8716 11.8769 12.3612 12.3634 12.5126 12.5200 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 0.9999 0.9997 0.9986 0.9865 0.0781 0.0373 0.0016 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2052 0.2740 ( 16079 PWs) bands (ev): -76.7160 -76.7160 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1085 -45.1085 -21.8834 -21.8834 -19.9412 -19.9407 -19.6899 -19.6891 -18.7376 -18.7321 -18.5756 -18.5714 -18.5531 -18.5464 -18.4439 -18.4396 -18.2845 -18.2808 -18.2554 -18.2505 -17.9188 -17.9157 -17.4901 -17.4878 -16.0175 -16.0170 -15.9490 -15.9485 -14.8937 -14.8936 -14.6573 -14.6571 -13.8453 -13.8453 -5.8067 -5.8066 -4.9703 -4.9700 -3.6126 -3.6123 -3.4202 -3.4198 -3.2859 -3.2857 -2.9107 -2.9100 -2.6010 -2.6003 -2.2966 -2.2936 -2.1113 -2.1099 -1.8057 -1.8020 -1.5036 -1.4979 -1.3574 -1.3438 -1.2917 -1.2854 -1.1673 -1.1647 -0.9771 -0.9715 -0.8450 -0.8385 -0.6898 -0.6892 -0.4334 -0.4286 -0.1751 -0.1677 -0.1009 -0.0940 0.2583 0.2611 0.4939 0.4957 0.8317 0.8331 0.9700 0.9740 1.1495 1.1509 1.7313 1.7338 1.8333 1.8374 2.1966 2.1979 2.7843 2.7868 2.8351 2.8526 2.8871 2.9068 2.9678 2.9824 3.0220 3.0337 4.3424 4.3425 5.2662 5.2664 9.2480 9.2488 9.9900 9.9905 11.1414 11.1449 11.7536 11.7550 12.0710 12.0769 12.2743 12.2771 12.8249 12.8295 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 0.9999 0.9998 0.9971 0.9876 0.4736 0.2360 0.0165 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2052-0.1522 ( 16089 PWs) bands (ev): -76.7163 -76.7163 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1086 -45.1085 -21.8835 -21.8835 -19.9412 -19.9408 -19.6899 -19.6891 -18.7374 -18.7321 -18.5754 -18.5715 -18.5530 -18.5466 -18.4443 -18.4394 -18.2850 -18.2808 -18.2562 -18.2505 -17.9209 -17.9184 -17.4838 -17.4817 -16.0170 -16.0165 -15.9510 -15.9505 -14.9302 -14.9301 -14.6210 -14.6208 -13.8458 -13.8458 -5.8384 -5.8384 -4.9343 -4.9342 -3.5936 -3.5931 -3.4437 -3.4430 -3.2533 -3.2529 -2.9108 -2.9105 -2.6065 -2.6056 -2.2868 -2.2852 -2.1291 -2.1275 -1.8178 -1.8146 -1.5201 -1.5167 -1.3732 -1.3673 -1.2396 -1.2309 -1.1282 -1.1267 -0.9678 -0.9637 -0.7801 -0.7776 -0.7483 -0.7468 -0.5242 -0.5193 -0.1678 -0.1661 -0.0921 -0.0870 0.1719 0.1751 0.4786 0.4792 0.7825 0.7852 0.9608 0.9613 1.1816 1.1830 1.6676 1.6685 1.9730 1.9752 2.4070 2.4088 2.6377 2.6417 2.8421 2.8489 2.9301 2.9322 2.9952 2.9980 3.0685 3.0727 4.2417 4.2419 5.2648 5.2649 8.8915 8.8922 10.5056 10.5079 11.2918 11.2970 11.7723 11.7793 11.9135 11.9185 12.3935 12.3992 12.6050 12.6097 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 0.9999 0.9998 0.9352 0.9254 0.1077 0.0895 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4104-0.1218 ( 16052 PWs) bands (ev): -76.7154 -76.7154 -46.6871 -46.6871 -46.4600 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1085 -45.1085 -21.8834 -21.8834 -19.9107 -19.9107 -19.7236 -19.7236 -18.7389 -18.7389 -18.5816 -18.5816 -18.5497 -18.5497 -18.4454 -18.4454 -18.2903 -18.2903 -18.2517 -18.2517 -17.8953 -17.8953 -17.4663 -17.4663 -16.0274 -16.0274 -15.9575 -15.9575 -14.8909 -14.8909 -14.6639 -14.6639 -13.8487 -13.8487 -5.8047 -5.8047 -4.9259 -4.9259 -3.6254 -3.6254 -3.4181 -3.4181 -3.2899 -3.2899 -2.7674 -2.7674 -2.5498 -2.5498 -2.2561 -2.2561 -2.0828 -2.0828 -1.8286 -1.8286 -1.6430 -1.6430 -1.4364 -1.4364 -1.2894 -1.2894 -1.2248 -1.2248 -1.0157 -1.0157 -0.8795 -0.8795 -0.7382 -0.7382 -0.4431 -0.4431 -0.0677 -0.0677 -0.0475 -0.0475 0.2595 0.2595 0.4615 0.4615 0.7872 0.7872 0.9776 0.9776 1.1729 1.1729 1.7594 1.7594 1.8105 1.8105 2.1623 2.1623 2.7923 2.7923 2.8141 2.8141 2.8749 2.8749 2.9995 2.9995 3.0501 3.0501 4.3611 4.3611 5.3004 5.3004 9.8171 9.8171 9.9614 9.9614 11.1795 11.1795 11.5551 11.5551 11.9394 11.9394 12.1893 12.1893 12.4199 12.4199 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 0.9988 0.9988 0.0805 0.0805 0.0021 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 = 0.0000-0.4104 0.0913 ( 16100 PWs) bands (ev): -76.7167 -76.7167 -46.6871 -46.6871 -46.4601 -46.4601 -46.3922 -46.3922 -45.3390 -45.3390 -45.1086 -45.1086 -21.8834 -21.8834 -19.9109 -19.9109 -19.7236 -19.7236 -18.7390 -18.7388 -18.5820 -18.5818 -18.5497 -18.5494 -18.4457 -18.4455 -18.2909 -18.2908 -18.2523 -18.2521 -17.8966 -17.8964 -17.4606 -17.4605 -16.0266 -16.0266 -15.9597 -15.9597 -14.9260 -14.9260 -14.6292 -14.6292 -13.8489 -13.8489 -5.8174 -5.8173 -4.9319 -4.9315 -3.5934 -3.5929 -3.4303 -3.4295 -3.2772 -3.2762 -2.7775 -2.7772 -2.5621 -2.5608 -2.2581 -2.2567 -2.0995 -2.0968 -1.8432 -1.8406 -1.6387 -1.6378 -1.3691 -1.3639 -1.2441 -1.2389 -1.1442 -1.1397 -0.9943 -0.9883 -0.8380 -0.8291 -0.7784 -0.7736 -0.5711 -0.5687 -0.1969 -0.1958 -0.0645 -0.0624 0.1865 0.1876 0.4914 0.4930 0.7529 0.7550 0.9583 0.9619 1.1996 1.2007 1.6644 1.6662 1.9504 1.9537 2.3706 2.3724 2.6658 2.6702 2.8075 2.8236 2.9021 2.9253 2.9984 3.0219 3.0556 3.0734 4.2647 4.2650 5.2930 5.2932 9.8637 9.8655 10.2480 10.2494 10.7795 10.7830 11.5415 11.5434 11.7590 11.7641 12.2173 12.2218 12.8000 12.8046 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 0.9912 0.9536 0.0871 0.0167 0.0014 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0639 0.0548 ( 16057 PWs) bands (ev): -76.7153 -76.7153 -46.6871 -46.6871 -46.4600 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1085 -45.1085 -21.8821 -21.8821 -19.9494 -19.9489 -19.6869 -19.6857 -18.7358 -18.7237 -18.5709 -18.5627 -18.5497 -18.5385 -18.4426 -18.4325 -18.2793 -18.2730 -18.2531 -18.2441 -17.9159 -17.9138 -17.4869 -17.4855 -16.0596 -16.0587 -15.9588 -15.9579 -14.9125 -14.9121 -14.6424 -14.6420 -13.8402 -13.8400 -5.7961 -5.7952 -4.9396 -4.9384 -3.6895 -3.6872 -3.4544 -3.4524 -3.2376 -3.2328 -2.9328 -2.9322 -2.6828 -2.6809 -2.3030 -2.2967 -2.1493 -2.1435 -1.7670 -1.7636 -1.5750 -1.5632 -1.4171 -1.4080 -1.3121 -1.3071 -1.0714 -1.0651 -0.8882 -0.8771 -0.8187 -0.8065 -0.5309 -0.5222 -0.4363 -0.4338 -0.2627 -0.2601 0.0261 0.0356 0.2105 0.2185 0.3984 0.4077 0.7869 0.7924 0.9317 0.9375 1.1160 1.1223 1.6656 1.6695 2.0333 2.0380 2.3141 2.3198 2.7143 2.7210 2.8988 2.9214 2.9361 2.9515 2.9802 3.0047 3.0541 3.0799 4.2872 4.2875 5.2556 5.2557 8.6948 8.6957 10.9651 10.9681 11.4945 11.5017 11.7786 11.7806 12.2658 12.2743 12.5446 12.5509 12.6383 12.6438 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 0.9931 0.9647 0.9030 0.7497 0.2667 0.0566 0.0016 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 k = 0.2000 0.0639 0.2679 ( 16061 PWs) bands (ev): -76.7154 -76.7154 -46.6871 -46.6871 -46.4600 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1085 -45.1085 -21.8821 -21.8821 -19.9495 -19.9490 -19.6869 -19.6857 -18.7358 -18.7237 -18.5711 -18.5627 -18.5496 -18.5384 -18.4428 -18.4326 -18.2796 -18.2737 -18.2532 -18.2438 -17.9130 -17.9108 -17.4910 -17.4895 -16.0617 -16.0608 -15.9567 -15.9559 -14.8864 -14.8860 -14.6677 -14.6673 -13.8393 -13.8391 -5.7745 -5.7736 -4.9860 -4.9847 -3.7072 -3.7050 -3.4623 -3.4605 -3.1743 -3.1706 -2.9313 -2.9307 -2.6629 -2.6611 -2.3254 -2.3193 -2.2182 -2.2118 -1.7719 -1.7687 -1.5469 -1.5360 -1.3857 -1.3758 -1.2504 -1.2432 -1.1087 -1.0969 -0.8734 -0.8689 -0.8075 -0.8031 -0.4829 -0.4751 -0.4057 -0.4030 -0.2530 -0.2497 -0.0697 -0.0637 0.1629 0.1685 0.4249 0.4315 0.8007 0.8069 0.9624 0.9643 1.1033 1.1051 1.6120 1.6184 1.9550 1.9617 2.3701 2.3767 2.7578 2.7651 2.8919 2.9029 2.9254 2.9498 2.9853 3.0120 3.0388 3.0484 4.2839 4.2843 5.2501 5.2502 9.2678 9.2688 9.9908 9.9922 11.4757 11.4793 11.9955 12.0034 12.1722 12.1821 12.4272 12.4333 12.8179 12.8201 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 0.9958 0.9907 0.9532 0.7718 0.1993 0.0337 0.0049 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0639-0.1583 ( 16073 PWs) bands (ev): -76.7158 -76.7158 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1085 -45.1085 -21.8822 -21.8821 -19.9494 -19.9489 -19.6869 -19.6857 -18.7359 -18.7237 -18.5711 -18.5628 -18.5497 -18.5384 -18.4424 -18.4327 -18.2796 -18.2732 -18.2527 -18.2444 -17.9142 -17.9121 -17.4887 -17.4872 -16.0609 -16.0600 -15.9585 -15.9577 -14.8963 -14.8958 -14.6584 -14.6579 -13.8392 -13.8390 -5.8000 -5.7990 -4.9303 -4.9289 -3.7053 -3.7030 -3.4658 -3.4646 -3.2124 -3.2089 -2.9232 -2.9228 -2.6594 -2.6578 -2.2979 -2.2924 -2.1673 -2.1609 -1.7555 -1.7510 -1.5225 -1.5106 -1.4662 -1.4569 -1.3743 -1.3731 -1.0689 -1.0660 -0.9336 -0.9275 -0.8117 -0.8021 -0.5237 -0.5171 -0.4313 -0.4249 -0.3083 -0.3060 -0.0101 -0.0001 0.3062 0.3160 0.4296 0.4365 0.8723 0.8784 0.9050 0.9088 1.1376 1.1391 1.8024 1.8053 1.9299 1.9335 2.2862 2.2907 2.6072 2.6119 2.8630 2.8766 2.9102 2.9273 2.9769 2.9991 3.0764 3.0992 4.3565 4.3568 5.2530 5.2532 8.9001 8.9011 10.5465 10.5478 11.5303 11.5331 11.9023 11.9043 12.2879 12.2928 12.4806 12.4852 12.8287 12.8356 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 0.9995 0.9986 0.9842 0.9465 0.3166 0.0830 0.0003 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 = 0.2000 0.2691 0.1157 ( 16075 PWs) bands (ev): -76.7159 -76.7159 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1085 -45.1085 -21.8821 -21.8820 -19.9113 -19.9111 -19.7292 -19.7285 -18.7437 -18.7260 -18.5890 -18.5657 -18.5505 -18.5376 -18.4480 -18.4350 -18.2945 -18.2764 -18.2520 -18.2430 -17.8866 -17.8844 -17.4631 -17.4610 -16.0745 -16.0737 -15.9673 -15.9667 -14.8938 -14.8935 -14.6647 -14.6643 -13.8427 -13.8425 -5.7675 -5.7667 -4.9482 -4.9469 -3.7034 -3.7009 -3.4648 -3.4631 -3.1744 -3.1702 -2.7681 -2.7676 -2.6363 -2.6348 -2.2971 -2.2903 -2.1671 -2.1603 -1.8438 -1.8427 -1.6683 -1.6664 -1.4607 -1.4545 -1.2476 -1.2416 -1.1664 -1.1601 -0.9004 -0.8939 -0.8145 -0.8091 -0.5716 -0.5658 -0.4311 -0.4284 -0.1869 -0.1844 -0.0380 -0.0297 0.1620 0.1689 0.3924 0.3997 0.7819 0.7880 0.9686 0.9713 1.1152 1.1210 1.6002 1.6069 1.9712 1.9775 2.3526 2.3584 2.7833 2.7939 2.8642 2.8828 2.9390 2.9594 2.9714 3.0000 3.0740 3.0822 4.2651 4.2655 5.2885 5.2886 9.4273 9.4286 10.8492 10.8512 11.1759 11.1783 11.5178 11.5209 12.0467 12.0485 12.3177 12.3227 12.4826 12.4880 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 0.9995 0.9979 0.8824 0.6256 0.4095 0.0782 0.0004 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 k = 0.2000 0.2691 0.3288 ( 16072 PWs) bands (ev): -76.7158 -76.7158 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1085 -45.1085 -21.8821 -21.8820 -19.9114 -19.9111 -19.7292 -19.7285 -18.7437 -18.7260 -18.5895 -18.5657 -18.5502 -18.5376 -18.4479 -18.4353 -18.2948 -18.2769 -18.2521 -18.2430 -17.8854 -17.8833 -17.4627 -17.4606 -16.0745 -16.0738 -15.9688 -15.9682 -14.8915 -14.8910 -14.6671 -14.6665 -13.8417 -13.8415 -5.7714 -5.7705 -4.9492 -4.9478 -3.6832 -3.6805 -3.4806 -3.4793 -3.1788 -3.1754 -2.7667 -2.7661 -2.6189 -2.6177 -2.2979 -2.2935 -2.1767 -2.1718 -1.8507 -1.8474 -1.6291 -1.6271 -1.4271 -1.4229 -1.2951 -1.2887 -1.1341 -1.1302 -0.9679 -0.9632 -0.7808 -0.7736 -0.6159 -0.6133 -0.4405 -0.4327 -0.2836 -0.2815 -0.0528 -0.0474 0.2590 0.2665 0.4601 0.4652 0.7887 0.7944 0.9507 0.9554 1.1354 1.1405 1.7554 1.7612 1.9451 1.9507 2.2874 2.2939 2.6533 2.6551 2.8188 2.8331 2.9250 2.9388 3.0042 3.0130 3.0621 3.0756 4.3584 4.3587 5.2896 5.2897 9.8875 9.8895 10.3481 10.3489 11.0032 11.0059 11.5135 11.5157 12.0005 12.0097 12.3013 12.3107 12.7579 12.7610 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 0.9999 0.9546 0.8839 0.0586 0.0315 0.0009 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 k = 0.2000 0.2691-0.0974 ( 16088 PWs) bands (ev): -76.7163 -76.7163 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8821 -21.8821 -19.9114 -19.9111 -19.7292 -19.7285 -18.7437 -18.7260 -18.5894 -18.5657 -18.5504 -18.5376 -18.4479 -18.4353 -18.2949 -18.2766 -18.2520 -18.2436 -17.8872 -17.8853 -17.4591 -17.4571 -16.0725 -16.0717 -15.9701 -15.9695 -14.9173 -14.9169 -14.6424 -14.6418 -13.8429 -13.8427 -5.7836 -5.7827 -4.9155 -4.9143 -3.6916 -3.6890 -3.4667 -3.4655 -3.2212 -3.2171 -2.7670 -2.7664 -2.6239 -2.6221 -2.2890 -2.2835 -2.1369 -2.1327 -1.8087 -1.8074 -1.6743 -1.6709 -1.4415 -1.4369 -1.3486 -1.3459 -1.1161 -1.1114 -0.9762 -0.9720 -0.7955 -0.7856 -0.5995 -0.5928 -0.4946 -0.4878 -0.1893 -0.1849 -0.0253 -0.0136 0.2542 0.2618 0.4018 0.4097 0.7814 0.7875 0.9143 0.9225 1.1575 1.1607 1.6987 1.7011 2.0385 2.0431 2.2747 2.2797 2.6734 2.6814 2.8556 2.8658 2.9342 2.9508 2.9930 3.0218 3.0520 3.0847 4.3108 4.3111 5.2881 5.2883 9.4448 9.4464 10.8914 10.8931 11.2831 11.2861 11.6633 11.6653 11.8530 11.8591 12.2209 12.2257 12.5106 12.5133 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 0.9997 0.9994 0.9144 0.7583 0.1241 0.0168 0.0019 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 k = 0.2000-0.3466-0.0670 ( 16082 PWs) bands (ev): -76.7162 -76.7162 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1085 -45.1085 -21.8819 -21.8819 -19.9338 -19.9332 -19.7053 -19.7043 -18.7447 -18.7254 -18.5880 -18.5688 -18.5510 -18.5372 -18.4501 -18.4358 -18.2953 -18.2805 -18.2544 -18.2429 -17.8859 -17.8824 -17.4589 -17.4556 -16.0732 -16.0725 -15.9617 -15.9612 -14.8877 -14.8873 -14.6788 -14.6784 -13.8461 -13.8459 -5.7681 -5.7671 -4.9354 -4.9340 -3.7053 -3.7029 -3.4755 -3.4744 -3.1689 -3.1656 -2.8576 -2.8576 -2.5750 -2.5735 -2.2951 -2.2913 -2.1164 -2.1111 -1.8201 -1.8139 -1.5298 -1.5256 -1.4564 -1.4465 -1.3214 -1.3103 -1.1796 -1.1705 -0.9825 -0.9751 -0.8393 -0.8324 -0.6515 -0.6499 -0.3700 -0.3646 -0.2176 -0.2133 -0.0825 -0.0763 0.2312 0.2398 0.4257 0.4317 0.7726 0.7789 0.9829 0.9852 1.1221 1.1244 1.6889 1.6961 1.9580 1.9650 2.3030 2.3089 2.6708 2.6773 2.8034 2.8093 2.9484 2.9557 3.0065 3.0140 3.0663 3.0740 4.3289 4.3294 5.2629 5.2631 9.7042 9.7055 10.6245 10.6273 11.2829 11.2857 11.5725 11.5749 11.9371 11.9410 12.2697 12.2762 12.5974 12.6024 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 0.7901 0.6864 0.0499 0.0293 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3466 0.1461 ( 16074 PWs) bands (ev): -76.7159 -76.7159 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1085 -45.1085 -21.8819 -21.8819 -19.9340 -19.9333 -19.7053 -19.7043 -18.7447 -18.7254 -18.5886 -18.5685 -18.5508 -18.5372 -18.4502 -18.4361 -18.2957 -18.2811 -18.2550 -18.2432 -17.8864 -17.8832 -17.4544 -17.4512 -16.0706 -16.0699 -15.9645 -15.9639 -14.9202 -14.9199 -14.6476 -14.6471 -13.8464 -13.8462 -5.7712 -5.7703 -4.9359 -4.9347 -3.6742 -3.6718 -3.4778 -3.4771 -3.2217 -3.2182 -2.8545 -2.8543 -2.5804 -2.5784 -2.3115 -2.3081 -2.0983 -2.0951 -1.7972 -1.7901 -1.4748 -1.4666 -1.4136 -1.4007 -1.3457 -1.3439 -1.1681 -1.1597 -1.0167 -1.0126 -0.8081 -0.7974 -0.6423 -0.6401 -0.4579 -0.4490 -0.2430 -0.2403 -0.0879 -0.0834 0.2577 0.2633 0.4382 0.4449 0.7742 0.7776 0.8865 0.8914 1.1555 1.1590 1.7396 1.7407 2.0400 2.0432 2.2592 2.2645 2.6492 2.6556 2.7943 2.8083 2.9401 2.9551 2.9908 3.0056 3.0679 3.0866 4.3362 4.3365 5.2673 5.2675 9.8710 9.8723 10.7481 10.7511 11.0232 11.0259 11.5009 11.5060 11.7842 11.7871 12.3075 12.3103 12.7703 12.7755 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 0.8736 0.6972 0.1431 0.0532 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 = 0.2000-0.3466-0.2801 ( 16088 PWs) bands (ev): -76.7163 -76.7163 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1086 -45.1086 -21.8819 -21.8819 -19.9339 -19.9333 -19.7053 -19.7043 -18.7447 -18.7254 -18.5883 -18.5688 -18.5510 -18.5371 -18.4503 -18.4359 -18.2957 -18.2808 -18.2547 -18.2432 -17.8857 -17.8822 -17.4572 -17.4539 -16.0717 -16.0710 -15.9619 -15.9613 -14.9095 -14.9092 -14.6581 -14.6578 -13.8470 -13.8468 -5.7627 -5.7618 -4.9418 -4.9406 -3.7206 -3.7185 -3.4660 -3.4646 -3.1785 -3.1745 -2.8613 -2.8612 -2.5692 -2.5666 -2.3046 -2.2998 -2.1153 -2.1118 -1.7993 -1.7940 -1.5461 -1.5412 -1.4519 -1.4408 -1.2640 -1.2577 -1.1604 -1.1539 -0.9811 -0.9718 -0.8364 -0.8286 -0.6050 -0.6027 -0.4340 -0.4320 -0.1988 -0.1917 -0.0761 -0.0716 0.1515 0.1570 0.4047 0.4116 0.7821 0.7883 0.9396 0.9467 1.1422 1.1472 1.5810 1.5875 1.9795 1.9867 2.3575 2.3629 2.7726 2.7797 2.8707 2.8862 2.9450 2.9606 2.9915 3.0016 3.0437 3.0534 4.2406 4.2411 5.2657 5.2659 10.0830 10.0839 10.5030 10.5061 10.8653 10.8674 11.6251 11.6271 11.9296 11.9374 12.1830 12.1892 12.8866 12.8923 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 0.9991 0.9972 0.8287 0.6046 0.1367 0.0699 0.0034 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1413-0.0061 ( 16076 PWs) bands (ev): -76.7159 -76.7159 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1085 -45.1085 -21.8820 -21.8820 -19.9656 -19.9653 -19.6685 -19.6679 -18.7382 -18.7222 -18.5711 -18.5665 -18.5490 -18.5372 -18.4454 -18.4324 -18.2805 -18.2778 -18.2553 -18.2436 -17.9147 -17.9127 -17.4821 -17.4801 -16.0582 -16.0575 -15.9530 -15.9524 -14.9084 -14.9080 -14.6546 -14.6542 -13.8435 -13.8433 -5.7964 -5.7954 -4.9267 -4.9253 -3.6924 -3.6902 -3.4660 -3.4650 -3.2345 -3.2308 -2.9997 -2.9993 -2.6262 -2.6243 -2.2681 -2.2635 -2.1110 -2.1059 -1.7774 -1.7720 -1.5177 -1.5119 -1.4032 -1.3989 -1.3078 -1.3052 -1.0822 -1.0755 -0.9656 -0.9553 -0.8465 -0.8369 -0.5592 -0.5559 -0.4411 -0.4317 -0.2702 -0.2660 -0.0196 -0.0134 0.2835 0.2922 0.4266 0.4345 0.8169 0.8236 0.8928 0.8967 1.1343 1.1382 1.7805 1.7830 1.9957 1.9975 2.2757 2.2789 2.6140 2.6189 2.8167 2.8309 2.9358 2.9526 2.9807 2.9975 3.0751 3.0941 4.3479 4.3483 5.2273 5.2276 8.8136 8.8146 11.0864 11.0881 11.6005 11.6046 11.6885 11.6901 12.1621 12.1692 12.3779 12.3833 12.7125 12.7182 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 0.9047 0.7337 0.2598 0.0924 0.0003 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 = 0.2000-0.1413 0.2070 ( 16080 PWs) bands (ev): -76.7160 -76.7160 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8819 -21.8819 -19.9657 -19.9654 -19.6685 -19.6679 -18.7381 -18.7222 -18.5712 -18.5665 -18.5490 -18.5372 -18.4459 -18.4324 -18.2813 -18.2783 -18.2557 -18.2435 -17.9132 -17.9114 -17.4825 -17.4805 -16.0578 -16.0570 -15.9522 -15.9516 -14.9154 -14.9151 -14.6479 -14.6476 -13.8440 -13.8438 -5.7743 -5.7734 -4.9728 -4.9716 -3.7024 -3.7003 -3.4569 -3.4551 -3.2146 -3.2103 -3.0054 -3.0050 -2.6223 -2.6197 -2.3163 -2.3117 -2.1425 -2.1384 -1.7617 -1.7565 -1.5117 -1.5050 -1.3161 -1.3108 -1.2358 -1.2298 -1.1210 -1.1096 -0.9244 -0.9146 -0.8076 -0.8007 -0.5176 -0.5140 -0.4604 -0.4565 -0.2455 -0.2423 -0.0413 -0.0359 0.1453 0.1500 0.4093 0.4175 0.7700 0.7742 0.9187 0.9254 1.1025 1.1088 1.6226 1.6272 2.0032 2.0095 2.3581 2.3636 2.7586 2.7633 2.8945 2.9085 2.9434 2.9583 2.9717 3.0067 3.0127 3.0430 4.2558 4.2563 5.2250 5.2252 9.2177 9.2183 10.3460 10.3482 11.4562 11.4611 11.9451 11.9519 12.1615 12.1646 12.4704 12.4799 12.9404 12.9440 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 0.9950 0.9860 0.8447 0.6447 0.4048 0.0491 0.0323 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1413-0.2192 ( 16073 PWs) bands (ev): -76.7158 -76.7158 -46.6871 -46.6871 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3390 -45.1085 -45.1085 -21.8820 -21.8820 -19.9656 -19.9653 -19.6685 -19.6679 -18.7383 -18.7222 -18.5712 -18.5667 -18.5491 -18.5370 -18.4455 -18.4324 -18.2808 -18.2779 -18.2551 -18.2436 -17.9122 -17.9099 -17.4861 -17.4841 -16.0599 -16.0592 -15.9505 -15.9499 -14.8862 -14.8858 -14.6763 -14.6761 -13.8433 -13.8431 -5.7794 -5.7784 -4.9559 -4.9545 -3.7340 -3.7320 -3.4651 -3.4638 -3.1683 -3.1650 -2.9998 -2.9995 -2.6080 -2.6058 -2.2809 -2.2752 -2.1549 -2.1483 -1.7834 -1.7784 -1.5588 -1.5513 -1.3355 -1.3303 -1.2852 -1.2804 -1.1089 -1.0988 -0.9297 -0.9179 -0.8196 -0.8107 -0.5576 -0.5553 -0.3723 -0.3671 -0.2740 -0.2683 -0.0855 -0.0788 0.1922 0.2005 0.4236 0.4298 0.8266 0.8329 0.9667 0.9711 1.1281 1.1318 1.6388 1.6466 1.9449 1.9526 2.3513 2.3573 2.6882 2.6945 2.8611 2.8652 2.9475 2.9537 2.9929 3.0091 3.0449 3.0600 4.2911 4.2916 5.2267 5.2269 9.2055 9.2065 10.3768 10.3774 11.4609 11.4642 11.8374 11.8388 12.1765 12.1809 12.4790 12.4813 12.9101 12.9154 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 0.9996 0.9994 0.8003 0.7181 0.1251 0.0415 0.0031 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1277 0.1096 ( 16072 PWs) bands (ev): -76.7158 -76.7158 -46.6870 -46.6870 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8798 -21.8798 -19.9159 -19.9155 -19.7344 -19.7335 -18.7328 -18.7255 -18.5748 -18.5680 -18.5385 -18.5322 -18.4404 -18.4340 -18.2820 -18.2777 -18.2440 -18.2383 -17.8629 -17.8617 -17.4479 -17.4471 -16.1561 -16.1557 -15.9823 -15.9820 -14.8837 -14.8834 -14.6818 -14.6815 -13.8353 -13.8352 -5.7162 -5.7156 -4.9226 -4.9216 -3.8151 -3.8134 -3.5520 -3.5506 -3.0942 -3.0923 -2.8081 -2.8073 -2.7436 -2.7423 -2.3569 -2.3541 -2.1051 -2.1019 -1.7813 -1.7782 -1.5587 -1.5532 -1.4814 -1.4712 -1.3043 -1.3013 -1.1487 -1.1455 -0.9282 -0.9197 -0.8105 -0.8064 -0.6112 -0.6092 -0.4039 -0.3989 -0.0761 -0.0729 0.1060 0.1116 0.1856 0.1876 0.3645 0.3720 0.8027 0.8079 0.8852 0.8899 1.0758 1.0818 1.5693 1.5705 2.1325 2.1368 2.3749 2.3819 2.7214 2.7361 2.8293 2.8363 2.9130 2.9190 3.0148 3.0160 3.1059 3.1086 4.3714 4.3718 5.2713 5.2714 9.8623 9.8641 11.0046 11.0087 11.2698 11.2726 11.8952 11.8983 12.2411 12.2430 12.5139 12.5220 12.6424 12.6494 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 0.9999 0.9807 0.9702 0.0278 0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1277 0.3227 ( 16059 PWs) bands (ev): -76.7153 -76.7153 -46.6870 -46.6870 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8798 -21.8798 -19.9159 -19.9155 -19.7343 -19.7334 -18.7328 -18.7255 -18.5750 -18.5681 -18.5383 -18.5321 -18.4406 -18.4341 -18.2822 -18.2782 -18.2442 -18.2381 -17.8611 -17.8599 -17.4493 -17.4485 -16.1557 -16.1553 -15.9833 -15.9830 -14.8720 -14.8717 -14.6936 -14.6933 -13.8347 -13.8346 -5.7202 -5.7196 -4.9131 -4.9122 -3.8479 -3.8459 -3.5449 -3.5431 -3.0261 -3.0248 -2.8000 -2.7989 -2.7393 -2.7376 -2.3811 -2.3788 -2.1355 -2.1324 -1.7803 -1.7788 -1.5717 -1.5705 -1.4952 -1.4864 -1.3303 -1.3240 -1.1546 -1.1439 -0.9123 -0.9014 -0.7511 -0.7448 -0.6057 -0.5976 -0.3402 -0.3350 -0.1236 -0.1206 0.0168 0.0220 0.1730 0.1758 0.3830 0.3911 0.7377 0.7421 0.9085 0.9114 1.0831 1.0895 1.6105 1.6189 2.0643 2.0741 2.4579 2.4666 2.7286 2.7339 2.8553 2.8741 2.9132 2.9350 3.0033 3.0149 3.1425 3.1452 4.3053 4.3055 5.2730 5.2731 10.2594 10.2622 10.6933 10.6945 11.0796 11.0838 11.8326 11.8361 12.0975 12.0991 12.5117 12.5173 12.7418 12.7443 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 0.9997 0.9989 0.9803 0.9094 0.0623 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1277-0.1035 ( 16056 PWs) bands (ev): -76.7152 -76.7152 -46.6870 -46.6870 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8799 -21.8798 -19.9159 -19.9154 -19.7343 -19.7334 -18.7328 -18.7255 -18.5750 -18.5682 -18.5384 -18.5321 -18.4404 -18.4341 -18.2823 -18.2779 -18.2437 -18.2385 -17.8617 -17.8606 -17.4485 -17.4476 -16.1534 -16.1530 -15.9851 -15.9847 -14.8772 -14.8769 -14.6895 -14.6891 -13.8350 -13.8349 -5.7157 -5.7150 -4.8959 -4.8948 -3.8559 -3.8545 -3.5519 -3.5506 -3.0588 -3.0568 -2.8027 -2.8014 -2.7364 -2.7347 -2.3873 -2.3843 -2.0777 -2.0738 -1.7598 -1.7568 -1.5774 -1.5728 -1.5217 -1.5140 -1.3859 -1.3828 -1.1497 -1.1403 -0.9144 -0.8982 -0.7483 -0.7428 -0.6191 -0.6159 -0.3517 -0.3475 -0.1422 -0.1363 0.1101 0.1131 0.2032 0.2071 0.3510 0.3583 0.7087 0.7133 0.9096 0.9126 1.0875 1.0911 1.7466 1.7529 2.0456 2.0530 2.3412 2.3459 2.7085 2.7196 2.8638 2.8715 2.9119 2.9189 2.9837 2.9958 3.1660 3.1744 4.3486 4.3489 5.2773 5.2774 9.8727 9.8745 11.1691 11.1707 11.2334 11.2360 11.9706 11.9742 12.1319 12.1329 12.3674 12.3700 12.7078 12.7105 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 0.9995 0.9991 0.9821 0.9705 0.2190 0.1032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3329 0.1705 ( 16043 PWs) bands (ev): -76.7149 -76.7149 -46.6870 -46.6870 -46.4601 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1085 -45.1085 -21.8797 -21.8796 -19.9248 -19.9240 -19.7255 -19.7243 -18.7378 -18.7227 -18.5837 -18.5638 -18.5418 -18.5306 -18.4442 -18.4334 -18.2916 -18.2741 -18.2471 -18.2383 -17.8571 -17.8534 -17.4405 -17.4369 -16.1564 -16.1561 -15.9805 -15.9801 -14.8766 -14.8764 -14.6971 -14.6967 -13.8385 -13.8383 -5.7107 -5.7102 -4.9161 -4.9153 -3.8246 -3.8226 -3.5602 -3.5587 -3.0469 -3.0458 -2.8102 -2.8092 -2.7243 -2.7238 -2.3595 -2.3568 -2.0999 -2.0976 -1.7742 -1.7675 -1.5385 -1.5335 -1.4729 -1.4663 -1.2850 -1.2804 -1.1658 -1.1622 -0.9633 -0.9551 -0.7778 -0.7730 -0.6674 -0.6647 -0.3413 -0.3355 -0.1287 -0.1249 0.0155 0.0219 0.1504 0.1523 0.3819 0.3898 0.7730 0.7756 0.9211 0.9242 1.0761 1.0823 1.5604 1.5695 2.0750 2.0849 2.4620 2.4706 2.7054 2.7131 2.8388 2.8599 2.9343 2.9632 3.0110 3.0327 3.1113 3.1192 4.3068 4.3070 5.2614 5.2615 10.5085 10.5099 10.7451 10.7461 11.2340 11.2390 11.6734 11.6774 12.1499 12.1535 12.4165 12.4179 12.5782 12.5814 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 0.9999 0.9996 0.9137 0.5578 0.0364 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3329 0.3836 ( 16058 PWs) bands (ev): -76.7152 -76.7152 -46.6870 -46.6870 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8797 -21.8797 -19.9248 -19.9240 -19.7254 -19.7242 -18.7379 -18.7227 -18.5842 -18.5638 -18.5416 -18.5305 -18.4441 -18.4336 -18.2919 -18.2745 -18.2473 -18.2384 -17.8561 -17.8525 -17.4403 -17.4367 -16.1536 -16.1532 -15.9832 -15.9828 -14.8785 -14.8781 -14.6967 -14.6961 -13.8383 -13.8381 -5.7083 -5.7078 -4.8964 -4.8954 -3.8477 -3.8465 -3.5706 -3.5697 -3.0290 -3.0279 -2.8106 -2.8096 -2.7179 -2.7167 -2.3744 -2.3718 -2.1029 -2.1009 -1.7578 -1.7477 -1.5467 -1.5431 -1.4476 -1.4398 -1.3786 -1.3743 -1.1725 -1.1657 -0.9377 -0.9258 -0.7711 -0.7675 -0.6242 -0.6231 -0.3036 -0.2960 -0.1789 -0.1735 0.0230 0.0316 0.1576 0.1627 0.3690 0.3770 0.7024 0.7053 0.9258 0.9283 1.0793 1.0828 1.7502 1.7523 2.0205 2.0222 2.3632 2.3686 2.7347 2.7390 2.8341 2.8458 2.9213 2.9526 2.9671 2.9915 3.1678 3.1742 4.3248 4.3250 5.2626 5.2627 10.6663 10.6679 10.9084 10.9098 11.1270 11.1289 11.4944 11.4993 12.0143 12.0189 12.3415 12.3472 12.6327 12.6349 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 0.9999 0.9999 0.9650 0.7341 0.4864 0.1362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3329-0.0426 ( 16056 PWs) bands (ev): -76.7152 -76.7152 -46.6870 -46.6870 -46.4601 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1086 -45.1086 -21.8797 -21.8797 -19.9248 -19.9240 -19.7254 -19.7242 -18.7379 -18.7227 -18.5839 -18.5638 -18.5418 -18.5306 -18.4441 -18.4337 -18.2920 -18.2743 -18.2473 -18.2388 -17.8567 -17.8531 -17.4392 -17.4357 -16.1555 -16.1552 -15.9807 -15.9804 -14.8915 -14.8912 -14.6836 -14.6831 -13.8391 -13.8389 -5.7075 -5.7069 -4.9059 -4.9048 -3.8440 -3.8428 -3.5484 -3.5479 -3.0598 -3.0581 -2.8079 -2.8074 -2.7076 -2.7067 -2.3490 -2.3449 -2.0796 -2.0769 -1.7478 -1.7417 -1.5906 -1.5839 -1.4980 -1.4908 -1.3449 -1.3436 -1.2011 -1.1917 -0.9706 -0.9585 -0.8165 -0.8131 -0.6241 -0.6201 -0.3157 -0.3080 -0.0679 -0.0631 0.0936 0.1022 0.1325 0.1375 0.3715 0.3790 0.7739 0.7803 0.8880 0.8924 1.1032 1.1096 1.5935 1.5971 2.1359 2.1412 2.3243 2.3299 2.6962 2.7126 2.8129 2.8249 2.9289 2.9528 2.9816 3.0009 3.1273 3.1341 4.3778 4.3783 5.2682 5.2683 10.5098 10.5118 10.9269 10.9298 11.2563 11.2576 11.6980 11.7010 12.0139 12.0166 12.1765 12.1816 12.6186 12.6220 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 0.9403 0.7306 0.2463 0.0737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2827-0.0122 ( 16065 PWs) bands (ev): -76.7154 -76.7154 -46.6870 -46.6870 -46.4601 -46.4601 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8795 -21.8795 -19.9651 -19.9648 -19.6805 -19.6800 -18.7340 -18.7224 -18.5733 -18.5650 -18.5420 -18.5332 -18.4427 -18.4345 -18.2851 -18.2777 -18.2493 -18.2419 -17.8685 -17.8664 -17.4455 -17.4434 -16.1411 -16.1407 -15.9711 -15.9709 -14.8777 -14.8774 -14.7080 -14.7077 -13.8425 -13.8424 -5.7052 -5.7046 -4.9122 -4.9113 -3.8316 -3.8299 -3.5820 -3.5807 -3.0552 -3.0539 -2.9896 -2.9892 -2.6564 -2.6559 -2.3410 -2.3389 -2.0620 -2.0589 -1.6943 -1.6870 -1.5079 -1.4974 -1.3965 -1.3872 -1.2621 -1.2524 -1.1644 -1.1588 -0.9514 -0.9425 -0.7843 -0.7821 -0.6195 -0.6175 -0.3695 -0.3646 -0.2599 -0.2550 0.0163 0.0207 0.1677 0.1715 0.3578 0.3648 0.7634 0.7661 0.9040 0.9069 1.0395 1.0414 1.7048 1.7095 2.0248 2.0308 2.3892 2.3959 2.7376 2.7429 2.8156 2.8274 2.9352 2.9423 3.0083 3.0144 3.1558 3.1614 4.2823 4.2825 5.2085 5.2087 10.1397 10.1410 11.0957 11.0973 11.5422 11.5454 11.8675 11.8694 12.0551 12.0583 12.3451 12.3500 12.7534 12.7552 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 0.9086 0.8548 0.0439 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2827 0.2009 ( 16068 PWs) bands (ev): -76.7156 -76.7156 -46.6870 -46.6870 -46.4601 -46.4601 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8795 -21.8795 -19.9651 -19.9648 -19.6805 -19.6800 -18.7340 -18.7224 -18.5737 -18.5648 -18.5419 -18.5333 -18.4428 -18.4348 -18.2855 -18.2782 -18.2497 -18.2422 -17.8679 -17.8659 -17.4441 -17.4421 -16.1416 -16.1412 -15.9701 -15.9698 -14.8972 -14.8970 -14.6892 -14.6889 -13.8431 -13.8430 -5.7029 -5.7022 -4.9172 -4.9161 -3.8391 -3.8381 -3.5664 -3.5660 -3.0710 -3.0696 -2.9860 -2.9858 -2.6381 -2.6372 -2.3272 -2.3240 -2.0347 -2.0321 -1.6895 -1.6827 -1.5853 -1.5756 -1.3675 -1.3614 -1.3066 -1.2987 -1.2158 -1.2104 -0.9899 -0.9812 -0.7762 -0.7740 -0.5764 -0.5721 -0.3775 -0.3719 -0.1156 -0.1120 0.0110 0.0165 0.1371 0.1401 0.3825 0.3898 0.7543 0.7585 0.8898 0.8946 1.0957 1.1016 1.6326 1.6398 2.1207 2.1309 2.3045 2.3096 2.6718 2.6859 2.8018 2.8105 2.9235 2.9327 2.9951 3.0088 3.1347 3.1405 4.3683 4.3690 5.2148 5.2149 10.4321 10.4334 11.0000 11.0015 11.4420 11.4457 11.8323 11.8347 11.9182 11.9228 12.1487 12.1522 12.7844 12.7908 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 0.9592 0.9225 0.1080 0.0424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2827-0.2253 ( 16100 PWs) bands (ev): -76.7166 -76.7166 -46.6870 -46.6870 -46.4601 -46.4601 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8795 -21.8795 -19.9650 -19.9648 -19.6805 -19.6800 -18.7340 -18.7223 -18.5733 -18.5651 -18.5421 -18.5332 -18.4429 -18.4347 -18.2855 -18.2780 -18.2496 -18.2423 -17.8676 -17.8654 -17.4451 -17.4430 -16.1439 -16.1435 -15.9682 -15.9680 -14.8903 -14.8902 -14.6951 -14.6949 -13.8431 -13.8430 -5.7083 -5.7077 -4.9222 -4.9213 -3.8504 -3.8490 -3.5461 -3.5450 -3.0378 -3.0365 -2.9902 -2.9898 -2.6285 -2.6279 -2.3031 -2.3012 -2.0533 -2.0505 -1.7864 -1.7812 -1.5593 -1.5491 -1.3284 -1.3176 -1.2926 -1.2829 -1.2117 -1.2043 -1.0028 -0.9962 -0.7859 -0.7818 -0.6236 -0.6220 -0.3706 -0.3683 -0.0894 -0.0850 -0.0006 0.0056 0.1090 0.1141 0.3791 0.3861 0.8366 0.8400 0.8684 0.8745 1.1165 1.1188 1.5242 1.5325 2.0693 2.0794 2.4657 2.4730 2.6540 2.6604 2.8245 2.8345 2.9510 2.9546 3.0052 3.0101 3.1006 3.1048 4.3142 4.3145 5.2141 5.2143 10.3979 10.3990 11.1558 11.1566 11.3796 11.3841 11.6219 11.6255 12.0279 12.0331 12.1549 12.1605 12.7764 12.7805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7565 0.7038 0.0544 0.0387 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 = 0.4000-0.0775 0.0487 ( 16048 PWs) bands (ev): -76.7150 -76.7150 -46.6870 -46.6870 -46.4601 -46.4600 -46.3922 -46.3922 -45.3390 -45.3390 -45.1086 -45.1086 -21.8796 -21.8796 -19.9591 -19.9586 -19.6874 -19.6862 -18.7300 -18.7232 -18.5685 -18.5629 -18.5406 -18.5353 -18.4408 -18.4327 -18.2807 -18.2749 -18.2476 -18.2421 -17.8760 -17.8732 -17.4545 -17.4520 -16.1408 -16.1404 -15.9732 -15.9727 -14.8853 -14.8850 -14.6920 -14.6918 -13.8394 -13.8393 -5.7106 -5.7098 -4.9189 -4.9178 -3.8214 -3.8200 -3.5724 -3.5714 -3.1168 -3.1150 -2.9426 -2.9419 -2.7194 -2.7175 -2.3476 -2.3442 -2.0675 -2.0642 -1.6529 -1.6478 -1.5234 -1.5161 -1.3743 -1.3706 -1.3414 -1.3336 -1.1721 -1.1670 -0.9060 -0.8943 -0.7888 -0.7844 -0.5893 -0.5848 -0.4123 -0.4057 -0.1793 -0.1720 0.0638 0.0700 0.1909 0.1932 0.3628 0.3692 0.7502 0.7558 0.8810 0.8863 1.0624 1.0698 1.6950 1.7036 2.0956 2.1073 2.3203 2.3275 2.6899 2.7048 2.8349 2.8408 2.9247 2.9442 2.9817 2.9986 3.1463 3.1543 4.3539 4.3544 5.2207 5.2209 9.7140 9.7159 11.2771 11.2784 11.5225 11.5277 11.9918 11.9939 12.0812 12.0854 12.6263 12.6317 12.7650 12.7692 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 0.9999 0.9999 0.9556 0.8361 0.2455 0.0858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0775 0.2618 ( 16059 PWs) bands (ev): -76.7153 -76.7153 -46.6870 -46.6870 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8796 -21.8796 -19.9592 -19.9586 -19.6873 -19.6862 -18.7300 -18.7232 -18.5684 -18.5630 -18.5406 -18.5353 -18.4412 -18.4328 -18.2813 -18.2751 -18.2480 -18.2422 -17.8746 -17.8718 -17.4547 -17.4523 -16.1438 -16.1433 -15.9706 -15.9701 -14.8905 -14.8903 -14.6862 -14.6861 -13.8395 -13.8395 -5.7151 -5.7143 -4.9332 -4.9321 -3.8398 -3.8383 -3.5400 -3.5388 -3.0769 -3.0755 -2.9428 -2.9418 -2.6949 -2.6945 -2.3265 -2.3233 -2.1075 -2.1036 -1.7448 -1.7403 -1.5348 -1.5260 -1.3482 -1.3409 -1.2934 -1.2896 -1.2063 -1.2015 -0.9496 -0.9427 -0.7831 -0.7809 -0.5880 -0.5827 -0.3691 -0.3632 -0.0626 -0.0589 0.0248 0.0304 0.1251 0.1297 0.3662 0.3739 0.8196 0.8239 0.8553 0.8589 1.1072 1.1102 1.5319 1.5357 2.0972 2.1047 2.4355 2.4435 2.6789 2.6893 2.8368 2.8426 2.9388 2.9560 2.9851 2.9957 3.1009 3.1061 4.3495 4.3499 5.2254 5.2254 10.1427 10.1446 10.7288 10.7311 11.5133 11.5199 11.8383 11.8441 12.0703 12.0760 12.5093 12.5141 12.6561 12.6656 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 0.9999 0.9999 0.8840 0.6822 0.2020 0.1039 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 = 0.4000-0.0775-0.1644 ( 16066 PWs) bands (ev): -76.7155 -76.7155 -46.6870 -46.6870 -46.4601 -46.4600 -46.3922 -46.3922 -45.3391 -45.3391 -45.1086 -45.1086 -21.8797 -21.8796 -19.9591 -19.9585 -19.6873 -19.6862 -18.7302 -18.7231 -18.5688 -18.5628 -18.5407 -18.5352 -18.4410 -18.4328 -18.2809 -18.2752 -18.2475 -18.2422 -17.8743 -17.8715 -17.4559 -17.4534 -16.1420 -16.1415 -15.9726 -15.9721 -14.8753 -14.8751 -14.7018 -14.7016 -13.8391 -13.8390 -5.7164 -5.7156 -4.9126 -4.9117 -3.8621 -3.8603 -3.5495 -3.5478 -3.0541 -3.0527 -2.9347 -2.9338 -2.7040 -2.7032 -2.3399 -2.3383 -2.0941 -2.0907 -1.7212 -1.7188 -1.5728 -1.5640 -1.3711 -1.3616 -1.2993 -1.2931 -1.1739 -1.1624 -0.9037 -0.8907 -0.7714 -0.7676 -0.5856 -0.5791 -0.3991 -0.3924 -0.2048 -0.1994 0.0481 0.0498 0.1466 0.1517 0.3637 0.3698 0.7622 0.7662 0.8946 0.8962 1.0972 1.0987 1.6651 1.6730 2.0366 2.0467 2.4236 2.4318 2.7214 2.7252 2.8513 2.8580 2.9277 2.9458 2.9873 3.0045 3.1516 3.1609 4.2811 4.2815 5.2256 5.2258 9.8755 9.8772 11.1104 11.1126 11.5596 11.5663 11.8685 11.8712 12.0957 12.0974 12.4517 12.4603 12.6852 12.6882 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 0.9998 0.9997 0.9449 0.8201 0.1771 0.0574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.9664 ev ! total energy = -801.16460947 Ry Harris-Foulkes estimate = -801.16460947 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -572.95308128 Ry hartree contribution = 330.86935907 Ry xc contribution = -142.48750197 Ry ewald contribution = -416.59202443 Ry smearing contrib. (-TS) = -0.00136086 Ry convergence has been achieved in 36 iterations Writing output data file Na2MnP2O7F3.save init_run : 18.03s CPU 9.78s WALL ( 1 calls) electrons : 1461.50s CPU 940.57s WALL ( 1 calls) Called by init_run: wfcinit : 16.54s CPU 8.81s WALL ( 1 calls) potinit : 0.20s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 1142.36s CPU 775.31s WALL ( 36 calls) sum_band : 308.96s CPU 159.60s WALL ( 36 calls) v_of_rho : 0.71s CPU 0.38s WALL ( 37 calls) v_h : 0.07s CPU 0.03s WALL ( 37 calls) v_xc : 0.64s CPU 0.34s WALL ( 37 calls) newd : 7.94s CPU 4.39s WALL ( 37 calls) mix_rho : 1.11s CPU 0.63s WALL ( 36 calls) Called by c_bands: init_us_2 : 2.76s CPU 1.49s WALL ( 2263 calls) cegterg : 1113.95s CPU 760.46s WALL ( 1116 calls) Called by sum_band: sum_band:bec : 14.52s CPU 7.39s WALL ( 1116 calls) addusdens : 2.60s CPU 1.70s WALL ( 36 calls) Called by *egterg: h_psi : 872.98s CPU 553.37s WALL ( 3192 calls) s_psi : 28.85s CPU 20.77s WALL ( 3192 calls) g_psi : 0.66s CPU 0.50s WALL ( 2045 calls) cdiaghg : 135.04s CPU 122.72s WALL ( 3161 calls) cegterg:over : 23.10s CPU 23.04s WALL ( 2045 calls) cegterg:upda : 20.45s CPU 15.35s WALL ( 2045 calls) cegterg:last : 7.94s CPU 7.93s WALL ( 1116 calls) cdiaghg:chol : 4.58s CPU 4.22s WALL ( 3161 calls) cdiaghg:inve : 2.82s CPU 2.93s WALL ( 3161 calls) cdiaghg:para : 8.57s CPU 7.94s WALL ( 6322 calls) Called by h_psi: h_psi:vloc : 796.90s CPU 499.71s WALL ( 3192 calls) h_psi:vnl : 75.02s CPU 52.94s WALL ( 3192 calls) add_vuspsi : 37.11s CPU 25.99s WALL ( 3192 calls) General routines calbec : 64.79s CPU 40.70s WALL ( 4308 calls) fft : 2.44s CPU 1.34s WALL ( 1131 calls) ffts : 0.46s CPU 0.25s WALL ( 292 calls) fftw : 1022.14s CPU 612.45s WALL ( 1539508 calls) interpolate : 0.95s CPU 0.51s WALL ( 292 calls) Parallel routines fft_scatter : 678.11s CPU 430.43s WALL ( 1540931 calls) PWSCF : 24m59.22s CPU 16m13.69s WALL This run was terminated on: 17:15:34 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=