Program PWSCF v.5.4.0 starts on 21Mar2017 at 23:48:10 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 49 37 10 2909 1967 284 Max 50 38 11 2915 1992 291 Sum 3541 2727 757 209647 142421 20665 bravais-lattice index = 14 lattice parameter (alat) = 12.0659 a.u. unit-cell volume = 3379.5596 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 12.065900 celldm(2)= 1.290838 celldm(3)= 1.539546 celldm(4)= 0.071323 celldm(5)= 0.218484 celldm(6)= 0.116671 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.150603 1.282022 0.000000 ) a(3) = ( 0.336366 0.071047 1.500670 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.117473 -0.218582 ) b(2) = ( 0.000000 0.780018 -0.036929 ) b(3) = ( 0.000000 0.000000 0.666369 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 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 0.2221229), wk = 0.0333333 k( 3) = ( 0.0000000 0.1950044 -0.0092322), wk = 0.0333333 k( 4) = ( 0.0000000 0.1950044 0.2128908), wk = 0.0333333 k( 5) = ( 0.0000000 0.1950044 -0.2313551), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3900088 0.0184643), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3900088 0.2405873), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0234946 -0.0437164), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0234946 0.1784065), wk = 0.0333333 k( 10) = ( 0.2000000 -0.0234946 -0.2658394), wk = 0.0333333 k( 11) = ( 0.2000000 0.1715098 -0.0529486), wk = 0.0333333 k( 12) = ( 0.2000000 0.1715098 0.1691743), wk = 0.0333333 k( 13) = ( 0.2000000 0.1715098 -0.2750716), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4135034 -0.0252521), wk = 0.0333333 k( 15) = ( 0.2000000 -0.4135034 0.1968708), wk = 0.0333333 k( 16) = ( 0.2000000 -0.4135034 -0.2473751), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2184990 -0.0344843), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2184990 0.1876387), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2184990 -0.2566072), wk = 0.0333333 k( 20) = ( 0.4000000 -0.0469892 -0.0874329), wk = 0.0333333 k( 21) = ( 0.4000000 -0.0469892 0.1346901), wk = 0.0333333 k( 22) = ( 0.4000000 -0.0469892 -0.3095558), wk = 0.0333333 k( 23) = ( 0.4000000 0.1480152 -0.0966650), wk = 0.0333333 k( 24) = ( 0.4000000 0.1480152 0.1254579), wk = 0.0333333 k( 25) = ( 0.4000000 0.1480152 -0.3187880), wk = 0.0333333 k( 26) = ( 0.4000000 -0.4369980 -0.0689686), wk = 0.0333333 k( 27) = ( 0.4000000 -0.4369980 0.1531544), wk = 0.0333333 k( 28) = ( 0.4000000 -0.4369980 -0.2910915), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2419936 -0.0782007), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2419936 0.1439222), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2419936 -0.3003237), 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: 209647 G-vectors FFT dimensions: ( 60, 80, 96) Smooth grid: 142421 G-vectors FFT dimensions: ( 54, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 502, 152) NL pseudopotentials 2.19 Mb ( 251, 572) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.02 Mb ( 2912) G-vector shells 0.02 Mb ( 2868) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.66 Mb ( 502, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 2.65 Mb ( 572, 2, 152) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 125.99868, renormalised to 126.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 18.5 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 60.2 secs total energy = -648.23339667 Ry Harris-Foulkes estimate = -649.20763446 Ry estimated scf accuracy < 1.36530164 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.5 total cpu time spent up to now is 115.9 secs total energy = -646.48818248 Ry Harris-Foulkes estimate = -650.34884246 Ry estimated scf accuracy < 19.18109265 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 5.0 total cpu time spent up to now is 166.3 secs total energy = -647.88069245 Ry Harris-Foulkes estimate = -651.47827280 Ry estimated scf accuracy < 37.49442990 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.1 total cpu time spent up to now is 210.8 secs total energy = -648.06484651 Ry Harris-Foulkes estimate = -650.01716208 Ry estimated scf accuracy < 25.12561139 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 251.9 secs total energy = -648.90735157 Ry Harris-Foulkes estimate = -649.12559905 Ry estimated scf accuracy < 1.81105078 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 287.5 secs total energy = -648.95599817 Ry Harris-Foulkes estimate = -648.99532410 Ry estimated scf accuracy < 0.88185697 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 320.4 secs total energy = -648.94453629 Ry Harris-Foulkes estimate = -648.97271929 Ry estimated scf accuracy < 0.35784356 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 354.0 secs total energy = -648.94180662 Ry Harris-Foulkes estimate = -648.96701920 Ry estimated scf accuracy < 0.66107358 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 389.2 secs total energy = -648.94886061 Ry Harris-Foulkes estimate = -648.96416188 Ry estimated scf accuracy < 0.52867726 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 1.5 total cpu time spent up to now is 423.4 secs total energy = -648.95418862 Ry Harris-Foulkes estimate = -648.95659372 Ry estimated scf accuracy < 0.05481738 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 5.7 total cpu time spent up to now is 466.7 secs total energy = -648.95468037 Ry Harris-Foulkes estimate = -648.95576634 Ry estimated scf accuracy < 0.00662071 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-06, avg # of iterations = 4.6 total cpu time spent up to now is 509.7 secs total energy = -648.95512600 Ry Harris-Foulkes estimate = -648.95558942 Ry estimated scf accuracy < 0.00195887 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 2.2 total cpu time spent up to now is 546.7 secs total energy = -648.95530091 Ry Harris-Foulkes estimate = -648.95540160 Ry estimated scf accuracy < 0.00100130 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 1.0 total cpu time spent up to now is 581.8 secs total energy = -648.95530566 Ry Harris-Foulkes estimate = -648.95539822 Ry estimated scf accuracy < 0.00151140 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 1.0 total cpu time spent up to now is 615.2 secs total energy = -648.95532815 Ry Harris-Foulkes estimate = -648.95539098 Ry estimated scf accuracy < 0.00132197 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 1.0 total cpu time spent up to now is 649.0 secs total energy = -648.95534754 Ry Harris-Foulkes estimate = -648.95536956 Ry estimated scf accuracy < 0.00043996 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 1.0 total cpu time spent up to now is 683.9 secs total energy = -648.95535553 Ry Harris-Foulkes estimate = -648.95536896 Ry estimated scf accuracy < 0.00059471 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 1.0 total cpu time spent up to now is 718.2 secs total energy = -648.95536111 Ry Harris-Foulkes estimate = -648.95536279 Ry estimated scf accuracy < 0.00002909 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 751.9 secs total energy = -648.95536176 Ry Harris-Foulkes estimate = -648.95536251 Ry estimated scf accuracy < 0.00002527 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 787.6 secs total energy = -648.95536205 Ry Harris-Foulkes estimate = -648.95536222 Ry estimated scf accuracy < 0.00000128 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 819.9 secs total energy = -648.95536213 Ry Harris-Foulkes estimate = -648.95536215 Ry estimated scf accuracy < 0.00000009 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 3.0 total cpu time spent up to now is 860.7 secs total energy = -648.95536213 Ry Harris-Foulkes estimate = -648.95536216 Ry estimated scf accuracy < 0.00000018 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 1.0 total cpu time spent up to now is 895.3 secs total energy = -648.95536214 Ry Harris-Foulkes estimate = -648.95536216 Ry estimated scf accuracy < 0.00000067 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 1.0 total cpu time spent up to now is 928.9 secs total energy = -648.95536215 Ry Harris-Foulkes estimate = -648.95536215 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 1.0 total cpu time spent up to now is 962.7 secs total energy = -648.95536215 Ry Harris-Foulkes estimate = -648.95536215 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 1.0 total cpu time spent up to now is 996.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17763 PWs) bands (ev): -16.4824 -16.4824 -16.4554 -16.4554 -13.7839 -13.7839 -13.7805 -13.7805 -13.7185 -13.7185 -13.6861 -13.6861 -12.6400 -12.6400 -12.5265 -12.5265 -12.3513 -12.3513 -12.3021 -12.3021 -12.2515 -12.2515 -12.2280 -12.2280 -12.1802 -12.1802 -12.1084 -12.1084 -10.3936 -10.3936 -10.3025 -10.3025 -4.7044 -4.7044 -4.6647 -4.6647 -4.5700 -4.5700 -4.5404 -4.5404 -3.9823 -3.9823 -3.9433 -3.9433 -2.1838 -2.1838 -2.1546 -2.1546 -1.8711 -1.8711 -1.7521 -1.7521 -1.6851 -1.6851 -1.6517 -1.6517 -1.6327 -1.6327 -1.5170 -1.5170 -1.4536 -1.4536 -1.3946 -1.3946 -1.3704 -1.3704 -1.3131 -1.3131 -1.1594 -1.1594 -1.0316 -1.0316 -0.9590 -0.9590 -0.9362 -0.9362 -0.8331 -0.8331 -0.7923 -0.7923 -0.7110 -0.7110 -0.6815 -0.6815 -0.5831 -0.5831 -0.5615 -0.5615 -0.5044 -0.5044 -0.4451 -0.4451 -0.3827 -0.3827 -0.3398 -0.3398 -0.2966 -0.2966 -0.2093 -0.2093 -0.1732 -0.1732 -0.1271 -0.1271 0.1720 0.1720 0.2556 0.2556 0.3302 0.3302 0.3739 0.3739 0.4341 0.4341 0.4391 0.4391 2.1135 2.1135 2.1602 2.1602 2.1723 2.1723 2.2163 2.2163 2.6707 2.6707 2.6990 2.6990 2.7607 2.7607 2.8072 2.8072 2.8398 2.8398 2.8994 2.8994 3.9078 3.9078 3.9533 3.9533 4.1359 4.1359 4.2123 4.2123 4.2582 4.2582 4.3863 4.3863 7.4419 7.4419 9.0852 9.0852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9409 0.9409 0.6653 0.6653 0.0210 0.0210 0.0007 0.0007 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 = 0.0000 0.0000 0.2221 ( 17796 PWs) bands (ev): -16.4801 -16.4800 -16.4577 -16.4577 -13.7893 -13.7884 -13.7763 -13.7751 -13.7193 -13.7189 -13.6872 -13.6870 -12.6318 -12.6316 -12.5418 -12.5417 -12.3424 -12.3420 -12.2964 -12.2957 -12.2507 -12.2501 -12.2365 -12.2360 -12.1699 -12.1692 -12.1165 -12.1163 -10.3799 -10.3799 -10.3193 -10.3193 -4.7080 -4.7062 -4.6674 -4.6619 -4.5741 -4.5678 -4.5412 -4.5367 -4.0023 -3.9978 -3.9218 -3.9180 -2.2514 -2.2494 -2.1115 -2.1100 -1.8269 -1.8250 -1.7629 -1.7562 -1.7052 -1.6990 -1.6591 -1.6490 -1.5907 -1.5837 -1.5263 -1.5218 -1.4757 -1.4679 -1.4372 -1.4313 -1.3806 -1.3695 -1.3210 -1.3170 -1.1683 -1.1631 -1.0542 -1.0433 -1.0011 -0.9935 -0.8526 -0.8432 -0.8290 -0.8131 -0.7664 -0.7533 -0.7270 -0.7192 -0.6772 -0.6586 -0.6156 -0.6094 -0.5676 -0.5588 -0.5118 -0.5028 -0.4373 -0.4184 -0.3656 -0.3538 -0.3156 -0.3042 -0.2862 -0.2632 -0.2196 -0.2025 -0.1814 -0.1681 -0.1095 -0.1017 0.1532 0.1598 0.2170 0.2306 0.2681 0.2911 0.3236 0.3348 0.4034 0.4088 0.4779 0.4798 2.0961 2.0986 2.1554 2.1594 2.1638 2.1674 2.1992 2.2000 2.7108 2.7192 2.7302 2.7376 2.7669 2.7731 2.8075 2.8107 2.8312 2.8373 2.8616 2.8662 3.8509 3.8678 3.9615 3.9855 4.1229 4.1479 4.1972 4.2264 4.2721 4.2903 4.3799 4.3915 7.7734 7.7744 8.5342 8.5369 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4555 0.3115 0.1678 0.1044 0.0134 0.0085 0.0007 0.0005 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 = 0.0000 0.1950-0.0092 ( 17785 PWs) bands (ev): -16.4807 -16.4807 -16.4565 -16.4565 -13.7845 -13.7838 -13.7810 -13.7802 -13.7206 -13.7203 -13.6874 -13.6871 -12.6331 -12.6330 -12.5554 -12.5551 -12.3368 -12.3361 -12.2949 -12.2943 -12.2515 -12.2504 -12.2286 -12.2283 -12.1820 -12.1811 -12.1042 -12.1036 -10.3835 -10.3835 -10.3090 -10.3089 -4.7149 -4.6969 -4.6804 -4.6554 -4.5833 -4.5690 -4.5546 -4.5448 -3.9911 -3.9881 -3.9396 -3.9360 -2.2341 -2.2307 -2.1013 -2.0976 -1.8657 -1.8555 -1.7495 -1.7420 -1.7103 -1.7050 -1.6531 -1.6327 -1.5991 -1.5950 -1.5022 -1.4930 -1.4569 -1.4487 -1.4035 -1.3984 -1.3835 -1.3743 -1.3099 -1.3046 -1.1475 -1.1366 -1.0552 -1.0506 -1.0138 -1.0047 -0.9168 -0.9049 -0.8826 -0.8641 -0.8519 -0.8308 -0.7320 -0.7226 -0.6875 -0.6762 -0.6136 -0.5970 -0.5649 -0.5555 -0.5221 -0.5134 -0.4514 -0.4423 -0.3740 -0.3546 -0.3252 -0.3143 -0.2566 -0.2500 -0.2249 -0.2001 -0.1706 -0.1600 -0.1198 -0.1057 0.1656 0.1775 0.2754 0.2968 0.3148 0.3326 0.3803 0.3893 0.4277 0.4367 0.4650 0.4692 2.1160 2.1229 2.1501 2.1515 2.1879 2.1940 2.2226 2.2286 2.6781 2.6919 2.7198 2.7269 2.7651 2.7712 2.7966 2.8048 2.8277 2.8309 2.8849 2.8886 3.8741 3.9049 3.9287 3.9604 4.0936 4.1271 4.1606 4.2115 4.2215 4.2630 4.3512 4.3747 7.6932 7.6937 8.9114 8.9136 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9026 0.7703 0.3010 0.2040 0.0152 0.0098 0.0015 0.0008 0.0002 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 0.1950 0.2129 ( 17790 PWs) bands (ev): -16.4795 -16.4795 -16.4576 -16.4576 -13.7910 -13.7895 -13.7763 -13.7746 -13.7213 -13.7210 -13.6879 -13.6875 -12.6241 -12.6239 -12.5664 -12.5662 -12.3287 -12.3283 -12.2941 -12.2938 -12.2490 -12.2483 -12.2361 -12.2355 -12.1787 -12.1778 -12.1045 -12.1041 -10.3783 -10.3783 -10.3177 -10.3177 -4.7083 -4.6932 -4.6794 -4.6659 -4.5799 -4.5757 -4.5520 -4.5477 -4.0022 -3.9950 -3.9286 -3.9247 -2.2563 -2.2546 -2.0769 -2.0746 -1.8177 -1.8119 -1.7562 -1.7450 -1.7086 -1.7026 -1.6658 -1.6521 -1.5970 -1.5874 -1.5275 -1.5213 -1.4733 -1.4644 -1.4253 -1.4183 -1.3767 -1.3732 -1.3203 -1.3163 -1.1577 -1.1471 -1.0686 -1.0631 -0.9703 -0.9623 -0.9363 -0.9260 -0.8574 -0.8510 -0.7786 -0.7628 -0.7523 -0.7369 -0.6884 -0.6841 -0.6344 -0.6189 -0.6140 -0.5919 -0.5146 -0.4891 -0.4097 -0.3956 -0.3673 -0.3574 -0.3166 -0.2989 -0.2386 -0.2230 -0.1964 -0.1842 -0.1651 -0.1496 -0.1025 -0.0877 0.1583 0.1695 0.2557 0.2631 0.2956 0.3251 0.3317 0.3402 0.3957 0.4160 0.4600 0.4761 2.1110 2.1175 2.1438 2.1476 2.1712 2.1800 2.2078 2.2120 2.7174 2.7270 2.7458 2.7516 2.7631 2.7742 2.8021 2.8093 2.8346 2.8426 2.8513 2.8595 3.8447 3.8719 3.9440 3.9670 4.0792 4.1403 4.1644 4.1772 4.2655 4.2832 4.3500 4.3800 7.9852 7.9868 8.5988 8.6008 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3398 0.2024 0.0602 0.0400 0.0175 0.0079 0.0010 0.0006 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 = 0.0000 0.1950-0.2314 ( 17752 PWs) bands (ev): -16.4789 -16.4789 -16.4582 -16.4582 -13.7912 -13.7897 -13.7769 -13.7750 -13.7210 -13.7204 -13.6874 -13.6872 -12.6290 -12.6289 -12.5582 -12.5580 -12.3398 -12.3397 -12.2952 -12.2947 -12.2478 -12.2474 -12.2291 -12.2283 -12.1716 -12.1711 -12.1109 -12.1105 -10.3734 -10.3734 -10.3223 -10.3223 -4.7149 -4.6997 -4.6814 -4.6564 -4.5858 -4.5707 -4.5509 -4.5420 -4.0073 -4.0016 -3.9213 -3.9174 -2.2104 -2.2074 -2.1565 -2.1546 -1.8293 -1.8217 -1.7682 -1.7616 -1.6998 -1.6936 -1.6012 -1.5940 -1.5670 -1.5573 -1.5248 -1.5178 -1.4891 -1.4857 -1.4456 -1.4405 -1.3668 -1.3495 -1.3326 -1.3237 -1.1361 -1.1244 -1.0743 -1.0598 -1.0377 -1.0208 -0.9269 -0.9184 -0.8440 -0.8367 -0.8073 -0.7859 -0.7389 -0.7270 -0.7140 -0.7073 -0.6119 -0.6029 -0.5611 -0.5419 -0.4844 -0.4736 -0.4541 -0.4391 -0.3379 -0.3259 -0.3146 -0.3002 -0.2807 -0.2592 -0.2039 -0.1883 -0.1331 -0.1230 -0.1183 -0.0907 0.1552 0.1716 0.2165 0.2313 0.2827 0.3041 0.3354 0.3459 0.4108 0.4314 0.4798 0.4987 2.1214 2.1243 2.1496 2.1603 2.1771 2.1835 2.1890 2.1920 2.6931 2.6966 2.7502 2.7570 2.7696 2.7733 2.8034 2.8048 2.8268 2.8293 2.8919 2.8951 3.8345 3.8581 3.9502 3.9687 4.0816 4.1329 4.1609 4.1998 4.2471 4.2946 4.3510 4.3666 7.9858 7.9867 8.6439 8.6469 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7537 0.7040 0.0441 0.0273 0.0109 0.0084 0.0009 0.0008 0.0002 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 = 0.0000-0.3900 0.0185 ( 17796 PWs) bands (ev): -16.4788 -16.4788 -16.4578 -16.4578 -13.7845 -13.7845 -13.7806 -13.7806 -13.7224 -13.7224 -13.6884 -13.6884 -12.6170 -12.6170 -12.5897 -12.5897 -12.3265 -12.3265 -12.2859 -12.2859 -12.2515 -12.2515 -12.2276 -12.2276 -12.1827 -12.1827 -12.0996 -12.0996 -10.3709 -10.3709 -10.3178 -10.3178 -4.7136 -4.7136 -4.6658 -4.6658 -4.5839 -4.5839 -4.5562 -4.5562 -3.9961 -3.9961 -3.9330 -3.9330 -2.2565 -2.2565 -2.0746 -2.0746 -1.8562 -1.8562 -1.7452 -1.7452 -1.6837 -1.6837 -1.6229 -1.6229 -1.5945 -1.5945 -1.4996 -1.4996 -1.4592 -1.4592 -1.3943 -1.3943 -1.3549 -1.3549 -1.3197 -1.3197 -1.1410 -1.1410 -1.1082 -1.1082 -0.9999 -0.9999 -0.9775 -0.9775 -0.8912 -0.8912 -0.7714 -0.7714 -0.7560 -0.7560 -0.6875 -0.6875 -0.5987 -0.5987 -0.5695 -0.5695 -0.4896 -0.4896 -0.4683 -0.4683 -0.3752 -0.3752 -0.3401 -0.3401 -0.2638 -0.2638 -0.2157 -0.2157 -0.1485 -0.1485 -0.0969 -0.0969 0.1537 0.1537 0.2812 0.2812 0.3583 0.3583 0.4150 0.4150 0.4580 0.4580 0.4887 0.4887 2.1277 2.1277 2.1371 2.1371 2.2181 2.2181 2.2272 2.2272 2.7148 2.7148 2.7535 2.7535 2.7633 2.7633 2.7937 2.7937 2.8145 2.8145 2.8704 2.8704 3.8648 3.8648 3.9340 3.9340 4.0664 4.0664 4.1659 4.1659 4.2558 4.2558 4.3315 4.3315 8.2316 8.2316 8.3564 8.3564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3835 0.3835 0.0351 0.0351 0.0174 0.0174 0.0019 0.0019 0.0004 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 = 0.0000-0.3900 0.2406 ( 17786 PWs) bands (ev): -16.4783 -16.4783 -16.4581 -16.4581 -13.7922 -13.7914 -13.7762 -13.7753 -13.7229 -13.7225 -13.6883 -13.6878 -12.6163 -12.6162 -12.5861 -12.5860 -12.3286 -12.3283 -12.2936 -12.2932 -12.2461 -12.2451 -12.2268 -12.2265 -12.1799 -12.1793 -12.0996 -12.0994 -10.3718 -10.3718 -10.3207 -10.3207 -4.7098 -4.7018 -4.6795 -4.6655 -4.5908 -4.5801 -4.5601 -4.5532 -4.0048 -4.0023 -3.9266 -3.9245 -2.2240 -2.2225 -2.1191 -2.1169 -1.8088 -1.8069 -1.7639 -1.7523 -1.6888 -1.6778 -1.6466 -1.6369 -1.5752 -1.5711 -1.5260 -1.5179 -1.4523 -1.4421 -1.4158 -1.4108 -1.3789 -1.3626 -1.3393 -1.3280 -1.1280 -1.1181 -1.0896 -1.0772 -1.0393 -1.0248 -0.9514 -0.9426 -0.8813 -0.8726 -0.8127 -0.8052 -0.7925 -0.7794 -0.7247 -0.7160 -0.6199 -0.6065 -0.5313 -0.5153 -0.4815 -0.4735 -0.3984 -0.3862 -0.3683 -0.3584 -0.3324 -0.3233 -0.2609 -0.2519 -0.2037 -0.1891 -0.1413 -0.1222 -0.1054 -0.0850 0.1432 0.1512 0.2296 0.2402 0.3389 0.3480 0.3673 0.3801 0.4315 0.4519 0.4803 0.4991 2.1286 2.1340 2.1453 2.1533 2.1820 2.1863 2.2081 2.2107 2.7001 2.7075 2.7457 2.7499 2.7724 2.7784 2.8009 2.8050 2.8421 2.8458 2.8816 2.8856 3.8332 3.8531 3.9302 3.9528 4.0619 4.0771 4.1394 4.1615 4.2618 4.2794 4.3311 4.3388 8.3982 8.3999 8.5062 8.5080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6477 0.5161 0.0603 0.0452 0.0090 0.0058 0.0011 0.0008 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 = 0.2000-0.0235-0.0437 ( 17786 PWs) bands (ev): -16.4787 -16.4787 -16.4516 -16.4516 -13.7904 -13.7887 -13.7804 -13.7774 -13.7299 -13.7260 -13.6987 -13.6974 -12.6191 -12.6189 -12.5103 -12.5102 -12.3523 -12.3509 -12.3078 -12.3065 -12.2668 -12.2660 -12.2474 -12.2470 -12.1847 -12.1840 -12.1079 -12.1075 -10.3774 -10.3773 -10.2909 -10.2908 -4.7014 -4.6962 -4.6711 -4.6562 -4.5788 -4.5685 -4.5500 -4.5325 -3.9787 -3.9736 -3.9418 -3.9379 -2.2094 -2.2056 -2.1734 -2.1711 -1.8329 -1.8242 -1.7950 -1.7842 -1.7576 -1.7538 -1.6436 -1.6416 -1.5874 -1.5728 -1.5117 -1.5032 -1.4459 -1.4341 -1.4137 -1.4084 -1.3735 -1.3639 -1.3165 -1.3108 -1.1703 -1.1567 -1.0561 -1.0460 -0.9447 -0.9329 -0.9003 -0.8902 -0.8468 -0.8382 -0.7781 -0.7672 -0.7106 -0.6893 -0.6685 -0.6552 -0.6291 -0.6153 -0.5607 -0.5548 -0.5290 -0.5143 -0.4346 -0.4222 -0.3824 -0.3603 -0.3289 -0.3048 -0.2804 -0.2694 -0.2261 -0.2161 -0.1661 -0.1517 -0.1304 -0.1271 0.1820 0.1955 0.2290 0.2485 0.3115 0.3264 0.3672 0.3862 0.4130 0.4184 0.4336 0.4428 2.1065 2.1139 2.1386 2.1418 2.1535 2.1593 2.1995 2.2100 2.6837 2.6927 2.7124 2.7260 2.7569 2.7649 2.7953 2.7968 2.8159 2.8215 2.8775 2.8807 3.8779 3.9170 3.9507 3.9754 4.1036 4.1522 4.2121 4.2274 4.2563 4.3097 4.3608 4.3817 7.7433 7.7445 9.1223 9.1269 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8600 0.7594 0.4264 0.2153 0.0275 0.0154 0.0017 0.0015 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 = 0.2000-0.0235 0.1784 ( 17801 PWs) bands (ev): -16.4771 -16.4771 -16.4532 -16.4532 -13.7895 -13.7888 -13.7801 -13.7755 -13.7308 -13.7261 -13.7003 -13.6992 -12.6119 -12.6117 -12.5251 -12.5249 -12.3437 -12.3423 -12.3065 -12.3048 -12.2695 -12.2686 -12.2522 -12.2517 -12.1748 -12.1739 -12.1112 -12.1108 -10.3670 -10.3670 -10.3028 -10.3027 -4.7055 -4.7005 -4.6661 -4.6505 -4.5816 -4.5653 -4.5467 -4.5355 -3.9998 -3.9960 -3.9194 -3.9108 -2.2713 -2.2681 -2.1335 -2.1302 -1.8361 -1.8255 -1.7895 -1.7871 -1.7518 -1.7447 -1.6590 -1.6489 -1.5518 -1.5404 -1.5275 -1.5208 -1.4605 -1.4550 -1.4274 -1.4200 -1.3572 -1.3504 -1.3230 -1.3168 -1.1119 -1.0946 -1.0652 -1.0386 -0.9615 -0.9569 -0.9278 -0.9169 -0.8428 -0.8305 -0.7709 -0.7622 -0.6998 -0.6881 -0.6734 -0.6613 -0.6102 -0.5934 -0.5396 -0.5215 -0.5093 -0.4974 -0.4692 -0.4647 -0.3856 -0.3700 -0.3210 -0.3059 -0.2812 -0.2671 -0.2191 -0.2108 -0.1802 -0.1605 -0.1283 -0.1175 0.1528 0.1705 0.2500 0.2709 0.2819 0.2992 0.3488 0.3574 0.4203 0.4258 0.4527 0.4608 2.1008 2.1084 2.1512 2.1550 2.1698 2.1729 2.2079 2.2121 2.6813 2.6875 2.7231 2.7303 2.7579 2.7635 2.7975 2.8035 2.8145 2.8196 2.8552 2.8585 3.8752 3.9000 3.9317 4.0011 4.1100 4.1502 4.1938 4.2418 4.2684 4.2951 4.3742 4.3860 7.9345 7.9356 8.7268 8.7276 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8794 0.8223 0.2524 0.1662 0.0256 0.0171 0.0014 0.0009 0.0004 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 = 0.2000-0.0235-0.2658 ( 17794 PWs) bands (ev): -16.4765 -16.4765 -16.4538 -16.4537 -13.7929 -13.7911 -13.7779 -13.7752 -13.7307 -13.7267 -13.6994 -13.6981 -12.6092 -12.6091 -12.5299 -12.5298 -12.3450 -12.3433 -12.2985 -12.2983 -12.2651 -12.2644 -12.2506 -12.2498 -12.1797 -12.1791 -12.1146 -12.1140 -10.3624 -10.3623 -10.3089 -10.3089 -4.7049 -4.6982 -4.6648 -4.6605 -4.5791 -4.5674 -4.5470 -4.5354 -3.9990 -3.9936 -3.9161 -3.9117 -2.2732 -2.2710 -2.1483 -2.1443 -1.8018 -1.7951 -1.7713 -1.7608 -1.7317 -1.7280 -1.6511 -1.6369 -1.6072 -1.5956 -1.4972 -1.4886 -1.4773 -1.4654 -1.4461 -1.4393 -1.3668 -1.3582 -1.3202 -1.3101 -1.1668 -1.1547 -1.0370 -1.0318 -0.9243 -0.9048 -0.8955 -0.8878 -0.8292 -0.8235 -0.7735 -0.7664 -0.7260 -0.7051 -0.6867 -0.6810 -0.6439 -0.6207 -0.5967 -0.5800 -0.5015 -0.4920 -0.4287 -0.4153 -0.3766 -0.3659 -0.3134 -0.3036 -0.2498 -0.2347 -0.2110 -0.2069 -0.1480 -0.1370 -0.0850 -0.0762 0.1307 0.1557 0.2193 0.2434 0.2669 0.2832 0.3179 0.3365 0.4151 0.4214 0.4546 0.4646 2.1024 2.1086 2.1271 2.1334 2.1596 2.1643 2.1773 2.1859 2.7194 2.7258 2.7419 2.7452 2.7718 2.7756 2.7929 2.7985 2.8105 2.8140 2.8379 2.8411 3.8576 3.8871 3.9466 3.9701 4.1151 4.1400 4.2042 4.2400 4.2890 4.3231 4.3841 4.3879 8.1089 8.1103 8.5958 8.5982 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3070 0.2173 0.0786 0.0623 0.0093 0.0071 0.0020 0.0013 0.0005 0.0004 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 k = 0.2000 0.1715-0.0529 ( 17795 PWs) bands (ev): -16.4773 -16.4772 -16.4526 -16.4525 -13.7897 -13.7880 -13.7800 -13.7771 -13.7323 -13.7282 -13.7002 -13.6991 -12.6116 -12.6114 -12.5311 -12.5309 -12.3423 -12.3410 -12.2988 -12.2979 -12.2708 -12.2697 -12.2518 -12.2511 -12.1844 -12.1836 -12.1053 -12.1047 -10.3659 -10.3658 -10.2956 -10.2956 -4.7106 -4.6870 -4.6755 -4.6560 -4.5889 -4.5729 -4.5535 -4.5432 -3.9816 -3.9781 -3.9362 -3.9329 -2.2282 -2.2252 -2.1490 -2.1453 -1.8866 -1.8779 -1.7756 -1.7634 -1.6816 -1.6685 -1.6491 -1.6383 -1.5827 -1.5735 -1.4899 -1.4788 -1.4562 -1.4469 -1.4074 -1.4006 -1.3884 -1.3809 -1.3155 -1.3087 -1.1591 -1.1491 -1.0706 -1.0660 -0.9999 -0.9919 -0.9486 -0.9368 -0.9050 -0.8873 -0.8488 -0.8337 -0.7550 -0.7407 -0.6853 -0.6737 -0.6247 -0.6142 -0.5414 -0.5229 -0.4803 -0.4593 -0.4487 -0.4225 -0.3559 -0.3420 -0.2979 -0.2792 -0.2653 -0.2577 -0.2077 -0.1953 -0.1716 -0.1573 -0.0693 -0.0574 0.2044 0.2177 0.2629 0.2814 0.2957 0.3112 0.3852 0.4020 0.4285 0.4418 0.4581 0.4662 2.0954 2.1082 2.1228 2.1251 2.1576 2.1661 2.2026 2.2166 2.6797 2.6871 2.7463 2.7531 2.7618 2.7693 2.7827 2.7906 2.7995 2.8031 2.8802 2.8838 3.8506 3.9188 3.9396 3.9525 4.0891 4.1468 4.1844 4.2102 4.2543 4.2778 4.3379 4.3588 7.9089 7.9101 9.0215 9.0252 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8913 0.8272 0.0581 0.0361 0.0193 0.0113 0.0042 0.0024 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1715 0.1692 ( 17788 PWs) bands (ev): -16.4766 -16.4765 -16.4532 -16.4532 -13.7913 -13.7895 -13.7773 -13.7751 -13.7337 -13.7289 -13.7010 -13.6995 -12.6036 -12.6034 -12.5434 -12.5431 -12.3362 -12.3349 -12.2990 -12.2983 -12.2694 -12.2687 -12.2565 -12.2554 -12.1837 -12.1827 -12.1018 -12.1014 -10.3618 -10.3618 -10.3017 -10.3016 -4.7053 -4.6866 -4.6678 -4.6620 -4.5874 -4.5694 -4.5552 -4.5522 -3.9940 -3.9911 -3.9238 -3.9177 -2.2780 -2.2763 -2.0982 -2.0932 -1.8682 -1.8592 -1.7710 -1.7631 -1.7180 -1.7033 -1.6404 -1.6287 -1.5778 -1.5665 -1.5212 -1.5120 -1.4656 -1.4587 -1.4063 -1.4015 -1.3679 -1.3617 -1.3187 -1.3171 -1.1293 -1.1226 -1.0814 -1.0733 -1.0209 -1.0132 -0.9365 -0.9293 -0.9024 -0.8878 -0.8166 -0.8038 -0.7579 -0.7509 -0.6603 -0.6530 -0.6203 -0.5991 -0.5705 -0.5516 -0.4734 -0.4502 -0.4323 -0.4166 -0.3773 -0.3678 -0.3104 -0.3019 -0.2347 -0.2233 -0.2092 -0.1812 -0.1567 -0.1319 -0.1115 -0.0977 0.2059 0.2207 0.2654 0.2817 0.3157 0.3359 0.3664 0.3792 0.3953 0.4176 0.4621 0.4758 2.0941 2.1039 2.1364 2.1417 2.1635 2.1697 2.2161 2.2222 2.6920 2.7055 2.7257 2.7386 2.7667 2.7740 2.7807 2.7919 2.8168 2.8207 2.8466 2.8526 3.8453 3.8984 3.9440 3.9671 4.0845 4.1530 4.1762 4.2043 4.2486 4.2869 4.3446 4.3704 8.0826 8.0848 8.7870 8.7876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7694 0.5529 0.2185 0.0978 0.0136 0.0080 0.0049 0.0022 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 = 0.2000 0.1715-0.2751 ( 17783 PWs) bands (ev): -16.4757 -16.4756 -16.4541 -16.4540 -13.7940 -13.7915 -13.7765 -13.7750 -13.7332 -13.7296 -13.6997 -13.6984 -12.6053 -12.6052 -12.5388 -12.5386 -12.3421 -12.3410 -12.3008 -12.3001 -12.2733 -12.2725 -12.2430 -12.2414 -12.1787 -12.1779 -12.1101 -12.1098 -10.3557 -10.3556 -10.3091 -10.3091 -4.7123 -4.6891 -4.6739 -4.6569 -4.5862 -4.5707 -4.5551 -4.5452 -3.9959 -3.9914 -3.9219 -3.9157 -2.2492 -2.2470 -2.1500 -2.1464 -1.8221 -1.8132 -1.7624 -1.7518 -1.6984 -1.6893 -1.6425 -1.6266 -1.6077 -1.6004 -1.4959 -1.4914 -1.4616 -1.4572 -1.4334 -1.4217 -1.3744 -1.3638 -1.3337 -1.3258 -1.1586 -1.1509 -1.0564 -1.0526 -1.0139 -1.0048 -0.9638 -0.9508 -0.8851 -0.8623 -0.8067 -0.7896 -0.7514 -0.7398 -0.6777 -0.6687 -0.6473 -0.6352 -0.5787 -0.5658 -0.4824 -0.4690 -0.4148 -0.3945 -0.3491 -0.3404 -0.3153 -0.3027 -0.2154 -0.2028 -0.1868 -0.1685 -0.1491 -0.1266 -0.0640 -0.0510 0.1854 0.1977 0.2491 0.2819 0.2960 0.3159 0.3446 0.3640 0.3897 0.4078 0.4479 0.4703 2.1027 2.1102 2.1361 2.1393 2.1501 2.1549 2.1670 2.1698 2.7140 2.7166 2.7422 2.7463 2.7656 2.7693 2.7914 2.7972 2.8226 2.8264 2.8680 2.8688 3.8348 3.8816 3.9244 3.9412 4.0711 4.1478 4.1736 4.2132 4.2894 4.3108 4.3437 4.3695 8.2545 8.2560 8.6640 8.6694 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3981 0.3538 0.0770 0.0578 0.0147 0.0112 0.0022 0.0015 0.0002 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 = 0.2000-0.4135-0.0253 ( 17794 PWs) bands (ev): -16.4755 -16.4755 -16.4537 -16.4536 -13.7890 -13.7878 -13.7814 -13.7768 -13.7342 -13.7295 -13.7014 -13.7002 -12.5948 -12.5947 -12.5707 -12.5705 -12.3327 -12.3316 -12.2927 -12.2919 -12.2743 -12.2730 -12.2391 -12.2381 -12.1908 -12.1899 -12.0982 -12.0978 -10.3523 -10.3522 -10.3047 -10.3047 -4.7143 -4.6999 -4.6678 -4.6591 -4.5960 -4.5825 -4.5595 -4.5550 -3.9871 -3.9854 -3.9369 -3.9303 -2.2409 -2.2386 -2.1200 -2.1167 -1.8901 -1.8824 -1.7542 -1.7482 -1.7079 -1.7007 -1.6153 -1.6073 -1.5565 -1.5490 -1.5069 -1.4987 -1.4741 -1.4662 -1.4053 -1.3965 -1.3788 -1.3709 -1.3148 -1.3072 -1.1491 -1.1434 -1.1001 -1.0849 -0.9834 -0.9692 -0.9588 -0.9529 -0.8992 -0.8806 -0.8469 -0.8350 -0.7691 -0.7563 -0.6498 -0.6393 -0.6060 -0.5954 -0.5720 -0.5595 -0.5021 -0.4895 -0.4293 -0.4185 -0.4010 -0.3777 -0.3131 -0.2962 -0.2732 -0.2595 -0.2053 -0.1787 -0.1426 -0.1412 -0.0885 -0.0660 0.1834 0.1910 0.2716 0.2890 0.3058 0.3316 0.3996 0.4240 0.4401 0.4552 0.4786 0.4905 2.1090 2.1144 2.1404 2.1469 2.1840 2.1932 2.2299 2.2391 2.6831 2.6911 2.7342 2.7415 2.7593 2.7647 2.7722 2.7792 2.8159 2.8182 2.8643 2.8697 3.8385 3.8935 3.9200 3.9472 4.0627 4.1105 4.1441 4.1997 4.2515 4.2830 4.3194 4.3391 8.3751 8.3769 8.5288 8.5312 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8653 0.7806 0.1304 0.0804 0.0231 0.0157 0.0091 0.0055 0.0004 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 = 0.2000-0.4135 0.1969 ( 17832 PWs) bands (ev): -16.4754 -16.4753 -16.4538 -16.4538 -13.7930 -13.7917 -13.7773 -13.7742 -13.7351 -13.7303 -13.7009 -13.6994 -12.5942 -12.5941 -12.5700 -12.5699 -12.3346 -12.3334 -12.3000 -12.2995 -12.2747 -12.2741 -12.2333 -12.2318 -12.1877 -12.1869 -12.0959 -12.0954 -10.3531 -10.3530 -10.3061 -10.3060 -4.7011 -4.6941 -4.6777 -4.6622 -4.5953 -4.5768 -4.5703 -4.5556 -4.0023 -3.9988 -3.9190 -3.9132 -2.2673 -2.2656 -2.1200 -2.1146 -1.8612 -1.8539 -1.7683 -1.7569 -1.7314 -1.7197 -1.5876 -1.5782 -1.5562 -1.5504 -1.5223 -1.5145 -1.4605 -1.4510 -1.4142 -1.4056 -1.3707 -1.3610 -1.3282 -1.3238 -1.1383 -1.1257 -1.0750 -1.0668 -1.0165 -1.0114 -0.9695 -0.9560 -0.8961 -0.8876 -0.8390 -0.8381 -0.7794 -0.7633 -0.6760 -0.6593 -0.5764 -0.5684 -0.5307 -0.5100 -0.4717 -0.4636 -0.4221 -0.4041 -0.3905 -0.3809 -0.3099 -0.3023 -0.2561 -0.2415 -0.2262 -0.2095 -0.1579 -0.1480 -0.1006 -0.0953 0.1924 0.2063 0.2445 0.2675 0.3165 0.3338 0.3763 0.3885 0.4198 0.4350 0.5054 0.5143 2.1244 2.1321 2.1587 2.1618 2.1819 2.1864 2.2306 2.2382 2.6939 2.6997 2.7325 2.7390 2.7531 2.7622 2.7739 2.7773 2.8019 2.8056 2.8511 2.8552 3.8262 3.8660 3.9649 3.9670 4.0730 4.1160 4.1607 4.1757 4.2474 4.2803 4.3207 4.3386 8.4678 8.4705 8.6312 8.6324 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7436 0.6547 0.1455 0.0952 0.0360 0.0187 0.0080 0.0063 0.0010 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 = 0.2000-0.4135-0.2474 ( 17810 PWs) bands (ev): -16.4752 -16.4751 -16.4539 -16.4539 -13.7940 -13.7926 -13.7780 -13.7741 -13.7350 -13.7309 -13.7003 -13.6994 -12.5933 -12.5932 -12.5689 -12.5689 -12.3311 -12.3301 -12.3023 -12.3014 -12.2776 -12.2763 -12.2310 -12.2299 -12.1852 -12.1848 -12.0986 -12.0983 -10.3531 -10.3531 -10.3077 -10.3076 -4.7107 -4.6938 -4.6707 -4.6649 -4.5952 -4.5833 -4.5614 -4.5569 -3.9980 -3.9932 -3.9258 -3.9197 -2.2233 -2.2200 -2.1498 -2.1470 -1.8359 -1.8271 -1.7616 -1.7544 -1.7243 -1.7220 -1.6330 -1.6293 -1.5661 -1.5581 -1.5023 -1.4955 -1.4416 -1.4323 -1.4162 -1.4039 -1.3757 -1.3646 -1.3380 -1.3334 -1.1233 -1.1104 -1.0897 -1.0719 -1.0148 -1.0013 -0.9800 -0.9717 -0.9060 -0.8898 -0.8577 -0.8420 -0.7709 -0.7510 -0.6859 -0.6745 -0.6203 -0.6063 -0.5377 -0.5321 -0.4470 -0.4400 -0.4143 -0.3922 -0.3757 -0.3669 -0.3426 -0.3302 -0.2765 -0.2635 -0.1656 -0.1554 -0.1102 -0.1010 -0.0598 -0.0484 0.1667 0.1747 0.2433 0.2759 0.3211 0.3401 0.3588 0.3678 0.4089 0.4336 0.4719 0.4798 2.1205 2.1251 2.1436 2.1474 2.1750 2.1791 2.2014 2.2044 2.6901 2.6972 2.7248 2.7320 2.7617 2.7695 2.7856 2.7925 2.8345 2.8372 2.8718 2.8773 3.8359 3.8624 3.9113 3.9507 4.0548 4.1079 4.1547 4.1837 4.2664 4.2884 4.3307 4.3469 8.5719 8.5743 8.6631 8.6670 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7928 0.6951 0.2300 0.1493 0.0195 0.0110 0.0034 0.0021 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 = 0.2000-0.2185-0.0345 ( 17812 PWs) bands (ev): -16.4772 -16.4771 -16.4526 -16.4525 -13.7900 -13.7886 -13.7815 -13.7771 -13.7318 -13.7273 -13.7000 -13.6985 -12.6118 -12.6117 -12.5431 -12.5430 -12.3404 -12.3391 -12.3010 -12.3004 -12.2684 -12.2681 -12.2354 -12.2344 -12.1924 -12.1914 -12.1008 -12.1002 -10.3664 -10.3664 -10.2973 -10.2973 -4.7087 -4.6958 -4.6791 -4.6512 -4.5879 -4.5770 -4.5582 -4.5434 -3.9855 -3.9798 -3.9430 -3.9349 -2.2323 -2.2293 -2.1335 -2.1311 -1.8430 -1.8370 -1.7707 -1.7629 -1.7598 -1.7503 -1.6396 -1.6331 -1.5741 -1.5669 -1.5106 -1.5044 -1.4735 -1.4661 -1.4065 -1.4004 -1.3701 -1.3646 -1.3042 -1.3001 -1.1439 -1.1294 -1.0464 -1.0360 -0.9912 -0.9876 -0.9086 -0.8925 -0.8461 -0.8415 -0.7867 -0.7769 -0.6900 -0.6882 -0.6715 -0.6641 -0.6407 -0.6325 -0.5464 -0.5344 -0.5143 -0.4841 -0.4599 -0.4522 -0.4145 -0.4081 -0.3531 -0.3412 -0.2662 -0.2419 -0.2143 -0.2016 -0.1575 -0.1475 -0.1144 -0.0995 0.1704 0.1816 0.2472 0.2770 0.2935 0.3066 0.3721 0.3829 0.4198 0.4372 0.4626 0.4686 2.1155 2.1174 2.1470 2.1547 2.1934 2.2050 2.2202 2.2253 2.6806 2.6841 2.7263 2.7330 2.7599 2.7689 2.7748 2.7785 2.8200 2.8228 2.8632 2.8698 3.8747 3.8927 3.9278 3.9798 4.0909 4.1154 4.1516 4.2219 4.2513 4.3052 4.3351 4.3685 7.9938 7.9950 8.8812 8.8828 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8852 0.8565 0.2112 0.1407 0.0221 0.0116 0.0075 0.0058 0.0003 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 = 0.2000-0.2185 0.1876 ( 17812 PWs) bands (ev): -16.4759 -16.4759 -16.4538 -16.4537 -13.7919 -13.7909 -13.7795 -13.7745 -13.7324 -13.7277 -13.7001 -13.6990 -12.6092 -12.6091 -12.5463 -12.5462 -12.3426 -12.3414 -12.3049 -12.3035 -12.2702 -12.2691 -12.2352 -12.2342 -12.1792 -12.1785 -12.1043 -12.1036 -10.3588 -10.3587 -10.3067 -10.3066 -4.7059 -4.6961 -4.6813 -4.6522 -4.5902 -4.5720 -4.5611 -4.5403 -4.0091 -4.0016 -3.9156 -3.9066 -2.2613 -2.2588 -2.1480 -2.1457 -1.8372 -1.8299 -1.8049 -1.7938 -1.7382 -1.7321 -1.6026 -1.5956 -1.5440 -1.5380 -1.5163 -1.5020 -1.4710 -1.4646 -1.4435 -1.4404 -1.3452 -1.3358 -1.3303 -1.3222 -1.1175 -1.1000 -1.0411 -1.0301 -0.9893 -0.9753 -0.9388 -0.9329 -0.8447 -0.8347 -0.8073 -0.8016 -0.7278 -0.7223 -0.6305 -0.6184 -0.6044 -0.5879 -0.5729 -0.5646 -0.5053 -0.4952 -0.4349 -0.4268 -0.3756 -0.3681 -0.3188 -0.3019 -0.2692 -0.2525 -0.2349 -0.2236 -0.1807 -0.1695 -0.1135 -0.1090 0.1676 0.1823 0.2139 0.2235 0.2709 0.2993 0.3396 0.3649 0.4104 0.4338 0.5028 0.5158 2.1308 2.1365 2.1613 2.1683 2.1937 2.2022 2.2172 2.2291 2.6772 2.6858 2.7218 2.7288 2.7607 2.7625 2.7822 2.7863 2.7963 2.8006 2.8609 2.8649 3.8647 3.8678 3.9628 3.9966 4.1020 4.1235 4.1705 4.1960 4.2482 4.2941 4.3508 4.3634 8.1519 8.1525 8.7917 8.7947 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9079 0.8401 0.2718 0.1826 0.0209 0.0184 0.0044 0.0032 0.0016 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2185-0.2566 ( 17808 PWs) bands (ev): -16.4760 -16.4760 -16.4536 -16.4536 -13.7935 -13.7917 -13.7794 -13.7741 -13.7325 -13.7281 -13.6999 -13.6992 -12.6020 -12.6020 -12.5559 -12.5558 -12.3346 -12.3331 -12.3002 -12.2989 -12.2705 -12.2694 -12.2361 -12.2350 -12.1875 -12.1872 -12.1025 -12.1020 -10.3599 -10.3598 -10.3075 -10.3074 -4.7035 -4.6957 -4.6754 -4.6611 -4.5879 -4.5804 -4.5549 -4.5460 -4.0035 -3.9930 -3.9209 -3.9153 -2.2553 -2.2528 -2.1378 -2.1345 -1.8329 -1.8287 -1.7693 -1.7603 -1.7238 -1.7120 -1.6441 -1.6364 -1.5986 -1.5850 -1.4932 -1.4866 -1.4724 -1.4622 -1.4217 -1.4174 -1.3709 -1.3683 -1.3144 -1.3085 -1.1275 -1.1122 -1.0390 -1.0289 -0.9452 -0.9402 -0.9213 -0.9166 -0.8489 -0.8433 -0.8256 -0.8112 -0.7273 -0.7248 -0.7000 -0.6940 -0.6144 -0.6068 -0.5599 -0.5457 -0.5218 -0.5088 -0.4419 -0.4248 -0.3843 -0.3752 -0.3273 -0.3093 -0.2546 -0.2380 -0.1822 -0.1734 -0.1157 -0.1041 -0.0976 -0.0852 0.1477 0.1510 0.2087 0.2253 0.2613 0.2941 0.3413 0.3721 0.4034 0.4246 0.4655 0.4819 2.1182 2.1226 2.1389 2.1472 2.1783 2.1855 2.2103 2.2172 2.6956 2.7061 2.7334 2.7447 2.7585 2.7646 2.7850 2.7917 2.8137 2.8208 2.8496 2.8587 3.8650 3.8728 3.9425 3.9673 4.0977 4.1154 4.1657 4.2065 4.2735 4.3067 4.3504 4.3752 8.3142 8.3159 8.6547 8.6568 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7185 0.5418 0.1370 0.0647 0.0244 0.0158 0.0036 0.0022 0.0004 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 = 0.4000-0.0470-0.0874 ( 17807 PWs) bands (ev): -16.4728 -16.4728 -16.4453 -16.4453 -13.8019 -13.8012 -13.7803 -13.7773 -13.7426 -13.7394 -13.7143 -13.7134 -12.5756 -12.5755 -12.4847 -12.4846 -12.3535 -12.3519 -12.3156 -12.3149 -12.3010 -12.2998 -12.2739 -12.2732 -12.1936 -12.1933 -12.1076 -12.1074 -10.3488 -10.3488 -10.2745 -10.2745 -4.6976 -4.6937 -4.6639 -4.6557 -4.5812 -4.5727 -4.5444 -4.5337 -3.9677 -3.9633 -3.9345 -3.9323 -2.2662 -2.2645 -2.2248 -2.2235 -1.8186 -1.8112 -1.7459 -1.7323 -1.7041 -1.6962 -1.6626 -1.6460 -1.6184 -1.6120 -1.5069 -1.5021 -1.4436 -1.4411 -1.4138 -1.4010 -1.3916 -1.3874 -1.3100 -1.3044 -1.1394 -1.1286 -1.0948 -1.0865 -0.9274 -0.9181 -0.8827 -0.8739 -0.8638 -0.8463 -0.8167 -0.8102 -0.7161 -0.7067 -0.6762 -0.6603 -0.5993 -0.5854 -0.5394 -0.5178 -0.4781 -0.4757 -0.4026 -0.3883 -0.3668 -0.3603 -0.3345 -0.3264 -0.2699 -0.2626 -0.2326 -0.2245 -0.1282 -0.1178 -0.1095 -0.1032 0.1602 0.1686 0.2417 0.2464 0.2622 0.2663 0.3832 0.3927 0.4242 0.4413 0.4588 0.4667 2.0468 2.0517 2.1031 2.1046 2.1716 2.1744 2.1928 2.2075 2.6984 2.7004 2.7369 2.7399 2.7509 2.7565 2.7719 2.7749 2.7992 2.8011 2.8427 2.8450 3.8623 3.8808 3.9493 3.9554 4.1278 4.1452 4.2386 4.2462 4.3017 4.3224 4.3847 4.3898 8.4340 8.4357 9.0499 9.0524 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6749 0.6418 0.1093 0.0898 0.0420 0.0283 0.0093 0.0074 0.0013 0.0011 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 k = 0.4000-0.0470 0.1347 ( 17811 PWs) bands (ev): -16.4717 -16.4717 -16.4464 -16.4464 -13.7994 -13.7987 -13.7801 -13.7763 -13.7443 -13.7405 -13.7158 -13.7151 -12.5684 -12.5683 -12.4992 -12.4992 -12.3538 -12.3522 -12.3134 -12.3126 -12.3029 -12.3017 -12.2763 -12.2753 -12.1845 -12.1838 -12.1067 -12.1065 -10.3432 -10.3432 -10.2809 -10.2808 -4.7013 -4.6947 -4.6624 -4.6454 -4.5822 -4.5738 -4.5455 -4.5330 -3.9903 -3.9862 -3.9100 -3.9043 -2.3348 -2.3331 -2.1779 -2.1773 -1.8438 -1.8360 -1.7278 -1.7194 -1.7008 -1.6905 -1.6504 -1.6411 -1.5895 -1.5870 -1.5324 -1.5208 -1.4749 -1.4683 -1.4249 -1.4174 -1.3509 -1.3444 -1.3012 -1.2997 -1.1582 -1.1513 -1.0623 -1.0514 -0.9958 -0.9806 -0.9248 -0.9033 -0.8545 -0.8440 -0.7239 -0.7163 -0.7037 -0.6946 -0.6139 -0.6081 -0.5901 -0.5856 -0.5342 -0.5241 -0.4624 -0.4585 -0.4387 -0.4296 -0.3594 -0.3473 -0.3271 -0.3081 -0.2922 -0.2733 -0.2537 -0.2372 -0.1920 -0.1784 -0.1488 -0.1375 0.1424 0.1541 0.2320 0.2443 0.2960 0.3041 0.3966 0.4084 0.4330 0.4411 0.4612 0.4704 2.0694 2.0765 2.1234 2.1249 2.1843 2.1868 2.2103 2.2176 2.6826 2.6872 2.7297 2.7335 2.7391 2.7476 2.7688 2.7729 2.8012 2.8045 2.8339 2.8375 3.8821 3.9108 3.9665 3.9856 4.1141 4.1375 4.2167 4.2434 4.2712 4.3285 4.3596 4.3782 8.4502 8.4516 9.0330 9.0349 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8691 0.8253 0.1729 0.1365 0.0948 0.0529 0.0116 0.0086 0.0011 0.0009 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 k = 0.4000-0.0470-0.3096 ( 17830 PWs) bands (ev): -16.4714 -16.4714 -16.4467 -16.4467 -13.8005 -13.7997 -13.7802 -13.7767 -13.7438 -13.7402 -13.7155 -13.7146 -12.5641 -12.5639 -12.5074 -12.5074 -12.3508 -12.3492 -12.3155 -12.3142 -12.2891 -12.2873 -12.2807 -12.2799 -12.1881 -12.1876 -12.1090 -12.1087 -10.3391 -10.3390 -10.2859 -10.2858 -4.7032 -4.6909 -4.6632 -4.6490 -4.5809 -4.5735 -4.5426 -4.5376 -3.9897 -3.9861 -3.9077 -3.9048 -2.3334 -2.3323 -2.1918 -2.1891 -1.8101 -1.8045 -1.7476 -1.7413 -1.7119 -1.7058 -1.6271 -1.6125 -1.5806 -1.5760 -1.5016 -1.4980 -1.4785 -1.4737 -1.4512 -1.4466 -1.3640 -1.3569 -1.2999 -1.2988 -1.1500 -1.1379 -1.0680 -1.0540 -0.9921 -0.9800 -0.9075 -0.9042 -0.8191 -0.8139 -0.7795 -0.7709 -0.7104 -0.7019 -0.6520 -0.6396 -0.5838 -0.5696 -0.5555 -0.5410 -0.4761 -0.4637 -0.4103 -0.3952 -0.3899 -0.3734 -0.3088 -0.2971 -0.2627 -0.2545 -0.2345 -0.2228 -0.1555 -0.1446 -0.1320 -0.1273 0.1239 0.1411 0.2244 0.2391 0.2812 0.2988 0.3838 0.3870 0.4393 0.4494 0.4590 0.4712 2.0693 2.0721 2.1119 2.1160 2.1788 2.1851 2.1903 2.1996 2.6977 2.7073 2.7286 2.7350 2.7457 2.7552 2.7651 2.7760 2.7978 2.8010 2.8285 2.8312 3.8714 3.8950 3.9450 3.9656 4.1202 4.1504 4.2303 4.2548 4.2990 4.3260 4.3692 4.3913 8.7249 8.7277 8.8270 8.8285 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6871 0.5200 0.1846 0.1239 0.0603 0.0310 0.0152 0.0069 0.0014 0.0011 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 k = 0.4000 0.1480-0.0967 ( 17802 PWs) bands (ev): -16.4716 -16.4716 -16.4460 -16.4460 -13.8003 -13.7992 -13.7789 -13.7765 -13.7455 -13.7425 -13.7160 -13.7152 -12.5690 -12.5689 -12.4948 -12.4946 -12.3567 -12.3553 -12.3244 -12.3227 -12.3036 -12.3019 -12.2615 -12.2606 -12.1948 -12.1945 -12.1037 -12.1033 -10.3371 -10.3370 -10.2770 -10.2770 -4.7040 -4.6871 -4.6688 -4.6546 -4.5924 -4.5753 -4.5545 -4.5442 -3.9671 -3.9634 -3.9331 -3.9315 -2.2575 -2.2544 -2.2088 -2.2071 -1.8644 -1.8569 -1.7505 -1.7462 -1.6994 -1.6910 -1.6500 -1.6330 -1.5897 -1.5801 -1.5261 -1.5193 -1.4364 -1.4277 -1.4052 -1.4008 -1.3517 -1.3474 -1.2987 -1.2929 -1.1561 -1.1422 -1.0775 -1.0720 -0.9966 -0.9940 -0.9433 -0.9355 -0.8840 -0.8721 -0.8330 -0.8142 -0.7588 -0.7486 -0.7064 -0.6930 -0.6415 -0.6292 -0.5382 -0.5219 -0.4733 -0.4659 -0.3627 -0.3570 -0.3495 -0.3360 -0.3104 -0.2860 -0.2452 -0.2322 -0.1981 -0.1905 -0.1452 -0.1290 -0.0733 -0.0689 0.1852 0.1975 0.2523 0.2778 0.2952 0.3040 0.3849 0.4122 0.4277 0.4362 0.4792 0.4832 2.0578 2.0627 2.1051 2.1118 2.1484 2.1537 2.2118 2.2239 2.6869 2.6884 2.7207 2.7276 2.7431 2.7512 2.7659 2.7757 2.7975 2.8039 2.8584 2.8613 3.8448 3.8908 3.9219 3.9553 4.1031 4.1455 4.2085 4.2336 4.2862 4.3050 4.3503 4.3644 8.4901 8.4921 8.9855 8.9885 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8294 0.8131 0.2877 0.1954 0.0723 0.0411 0.0143 0.0071 0.0014 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1480 0.1255 ( 17807 PWs) bands (ev): -16.4713 -16.4712 -16.4464 -16.4464 -13.7986 -13.7979 -13.7790 -13.7760 -13.7472 -13.7428 -13.7168 -13.7156 -12.5630 -12.5629 -12.5049 -12.5048 -12.3643 -12.3626 -12.3240 -12.3230 -12.2972 -12.2958 -12.2627 -12.2615 -12.1930 -12.1922 -12.0985 -12.0982 -10.3347 -10.3347 -10.2803 -10.2802 -4.7001 -4.6889 -4.6613 -4.6565 -4.5905 -4.5806 -4.5518 -4.5498 -3.9861 -3.9834 -3.9095 -3.9067 -2.3216 -2.3198 -2.1606 -2.1576 -1.8771 -1.8694 -1.7563 -1.7527 -1.6736 -1.6654 -1.6329 -1.6197 -1.5981 -1.5895 -1.5225 -1.5111 -1.4458 -1.4423 -1.4147 -1.4084 -1.3735 -1.3696 -1.2891 -1.2868 -1.1198 -1.1100 -1.0930 -1.0801 -1.0654 -1.0464 -0.9146 -0.9050 -0.8677 -0.8606 -0.8276 -0.8239 -0.7716 -0.7647 -0.6535 -0.6463 -0.5632 -0.5509 -0.5128 -0.4939 -0.4773 -0.4606 -0.4086 -0.3814 -0.3483 -0.3309 -0.3070 -0.2976 -0.2797 -0.2664 -0.2378 -0.2304 -0.1567 -0.1430 -0.1309 -0.1233 0.1909 0.2052 0.2662 0.2750 0.2994 0.3080 0.3842 0.3959 0.4458 0.4636 0.4932 0.5037 2.0853 2.0918 2.1331 2.1385 2.1520 2.1612 2.2181 2.2261 2.6769 2.6854 2.7202 2.7285 2.7512 2.7550 2.7630 2.7709 2.7889 2.7966 2.8370 2.8445 3.8512 3.9000 3.9623 3.9761 4.0918 4.1277 4.1936 4.2265 4.2608 4.3125 4.3384 4.3519 8.5360 8.5369 9.0564 9.0617 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9099 0.8440 0.2949 0.1856 0.0410 0.0315 0.0177 0.0100 0.0027 0.0015 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 k = 0.4000 0.1480-0.3188 ( 17809 PWs) bands (ev): -16.4706 -16.4706 -16.4470 -16.4470 -13.8000 -13.7989 -13.7790 -13.7766 -13.7467 -13.7434 -13.7155 -13.7146 -12.5608 -12.5606 -12.5087 -12.5086 -12.3590 -12.3574 -12.3217 -12.3208 -12.3067 -12.3058 -12.2557 -12.2546 -12.1905 -12.1899 -12.1033 -12.1031 -10.3302 -10.3302 -10.2855 -10.2855 -4.7044 -4.6808 -4.6737 -4.6529 -4.5868 -4.5762 -4.5560 -4.5483 -3.9862 -3.9807 -3.9134 -3.9091 -2.3196 -2.3180 -2.1804 -2.1774 -1.8103 -1.8079 -1.7600 -1.7510 -1.6722 -1.6631 -1.6382 -1.6318 -1.5850 -1.5739 -1.5410 -1.5294 -1.4742 -1.4672 -1.4223 -1.4147 -1.3613 -1.3525 -1.3055 -1.3005 -1.1636 -1.1496 -1.0765 -1.0600 -1.0061 -0.9874 -0.9530 -0.9344 -0.8876 -0.8728 -0.8268 -0.8130 -0.7317 -0.7091 -0.6912 -0.6712 -0.5941 -0.5900 -0.5396 -0.5226 -0.4674 -0.4582 -0.3855 -0.3730 -0.3516 -0.3435 -0.3173 -0.3032 -0.2612 -0.2381 -0.1951 -0.1810 -0.1614 -0.1437 -0.1127 -0.1043 0.1950 0.2097 0.2725 0.2887 0.3039 0.3241 0.3820 0.3932 0.4133 0.4210 0.4733 0.4878 2.0830 2.0864 2.1212 2.1271 2.1670 2.1725 2.1859 2.1950 2.7019 2.7121 2.7182 2.7272 2.7322 2.7390 2.7779 2.7850 2.8000 2.8057 2.8274 2.8321 3.8551 3.8845 3.9371 3.9485 4.1068 4.1420 4.2020 4.2270 4.2977 4.3178 4.3260 4.3614 8.7812 8.7844 8.8418 8.8458 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6163 0.4317 0.3262 0.2003 0.1474 0.0953 0.0060 0.0036 0.0012 0.0008 0.0002 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 k = 0.4000-0.4370-0.0690 ( 17801 PWs) bands (ev): -16.4703 -16.4703 -16.4468 -16.4468 -13.7985 -13.7977 -13.7795 -13.7753 -13.7484 -13.7441 -13.7176 -13.7168 -12.5556 -12.5554 -12.5232 -12.5230 -12.3505 -12.3491 -12.3343 -12.3335 -12.3032 -12.3026 -12.2427 -12.2418 -12.2018 -12.2012 -12.0971 -12.0968 -10.3221 -10.3220 -10.2840 -10.2840 -4.7051 -4.6949 -4.6643 -4.6591 -4.5981 -4.5891 -4.5590 -4.5572 -3.9671 -3.9662 -3.9362 -3.9318 -2.2472 -2.2461 -2.1913 -2.1893 -1.8766 -1.8718 -1.7606 -1.7550 -1.6868 -1.6750 -1.6461 -1.6396 -1.6095 -1.6025 -1.4903 -1.4867 -1.4640 -1.4604 -1.3770 -1.3737 -1.3223 -1.3178 -1.2918 -1.2855 -1.1748 -1.1676 -1.1127 -1.1021 -1.0165 -1.0054 -0.9357 -0.9322 -0.9013 -0.8887 -0.8315 -0.8224 -0.7903 -0.7856 -0.6846 -0.6759 -0.6369 -0.6243 -0.5751 -0.5718 -0.4686 -0.4611 -0.3835 -0.3760 -0.3294 -0.3144 -0.2975 -0.2935 -0.2454 -0.2312 -0.1770 -0.1632 -0.1201 -0.1077 -0.0778 -0.0634 0.2239 0.2281 0.2790 0.2861 0.3149 0.3299 0.3621 0.3783 0.4402 0.4481 0.4813 0.4905 2.0729 2.0762 2.1154 2.1168 2.1820 2.1837 2.2398 2.2445 2.6753 2.6789 2.6966 2.7053 2.7191 2.7289 2.7679 2.7705 2.8070 2.8091 2.8588 2.8618 3.8501 3.8814 3.9171 3.9472 4.0873 4.1228 4.1757 4.2118 4.2696 4.2855 4.3321 4.3510 8.7446 8.7455 8.7982 8.8008 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9194 0.8974 0.7040 0.5567 0.3129 0.1807 0.0124 0.0102 0.0007 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 = 0.4000-0.4370 0.1532 ( 17832 PWs) bands (ev): -16.4703 -16.4703 -16.4468 -16.4468 -13.7987 -13.7983 -13.7790 -13.7752 -13.7493 -13.7447 -13.7166 -13.7155 -12.5537 -12.5535 -12.5257 -12.5255 -12.3576 -12.3562 -12.3391 -12.3382 -12.3015 -12.3010 -12.2397 -12.2389 -12.1976 -12.1970 -12.0927 -12.0923 -10.3230 -10.3229 -10.2841 -10.2841 -4.6988 -4.6854 -4.6729 -4.6620 -4.5962 -4.5829 -4.5684 -4.5598 -3.9879 -3.9864 -3.9092 -3.9054 -2.3148 -2.3136 -2.1598 -2.1564 -1.8554 -1.8459 -1.7832 -1.7788 -1.6906 -1.6807 -1.6004 -1.5882 -1.5649 -1.5453 -1.5239 -1.5089 -1.4565 -1.4440 -1.4339 -1.4300 -1.3609 -1.3516 -1.3181 -1.3141 -1.1530 -1.1483 -1.0924 -1.0807 -0.9938 -0.9864 -0.9690 -0.9543 -0.9256 -0.9130 -0.8355 -0.8315 -0.7590 -0.7544 -0.6516 -0.6433 -0.5664 -0.5587 -0.5073 -0.4969 -0.4353 -0.4306 -0.3922 -0.3835 -0.3537 -0.3382 -0.3165 -0.3009 -0.2935 -0.2763 -0.2384 -0.2281 -0.1681 -0.1481 -0.1004 -0.0954 0.2071 0.2126 0.2815 0.2913 0.3376 0.3389 0.3832 0.3885 0.4310 0.4352 0.5183 0.5215 2.1121 2.1167 2.1510 2.1588 2.1722 2.1768 2.2366 2.2439 2.6731 2.6833 2.7062 2.7155 2.7206 2.7251 2.7682 2.7745 2.7890 2.7927 2.8277 2.8325 3.8410 3.8685 3.9531 3.9768 4.0880 4.1130 4.1748 4.1962 4.2679 4.2963 4.3176 4.3333 8.7597 8.7622 8.8792 8.8805 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9303 0.8629 0.5395 0.3720 0.2888 0.2258 0.0122 0.0077 0.0027 0.0020 0.0002 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 k = 0.4000-0.4370-0.2911 ( 17798 PWs) bands (ev): -16.4702 -16.4702 -16.4469 -16.4469 -13.7997 -13.7984 -13.7791 -13.7749 -13.7492 -13.7457 -13.7162 -13.7155 -12.5532 -12.5530 -12.5256 -12.5255 -12.3537 -12.3525 -12.3385 -12.3377 -12.3061 -12.3056 -12.2386 -12.2380 -12.1956 -12.1952 -12.0945 -12.0944 -10.3230 -10.3229 -10.2852 -10.2852 -4.7006 -4.6901 -4.6692 -4.6613 -4.5964 -4.5850 -4.5658 -4.5600 -3.9860 -3.9824 -3.9129 -3.9091 -2.3012 -2.2994 -2.1620 -2.1608 -1.8410 -1.8355 -1.7918 -1.7830 -1.6953 -1.6835 -1.6075 -1.5967 -1.5795 -1.5623 -1.5028 -1.4944 -1.4674 -1.4570 -1.4254 -1.4096 -1.3447 -1.3411 -1.3100 -1.3044 -1.1493 -1.1386 -1.1125 -1.0909 -1.0259 -1.0080 -0.9710 -0.9580 -0.9196 -0.9092 -0.8579 -0.8476 -0.7390 -0.7251 -0.6485 -0.6416 -0.5799 -0.5692 -0.5145 -0.5067 -0.4767 -0.4675 -0.4172 -0.4105 -0.3597 -0.3464 -0.3111 -0.2929 -0.2763 -0.2699 -0.1895 -0.1830 -0.1150 -0.1040 -0.0870 -0.0688 0.2209 0.2288 0.2793 0.2975 0.3084 0.3201 0.3707 0.3888 0.4162 0.4373 0.4933 0.5017 2.1057 2.1081 2.1349 2.1420 2.1821 2.1846 2.2170 2.2204 2.6788 2.6846 2.6996 2.7095 2.7211 2.7305 2.7786 2.7876 2.7926 2.7954 2.8402 2.8458 3.8472 3.8705 3.9254 3.9617 4.0865 4.1121 4.1777 4.1922 4.2716 4.2971 4.3216 4.3586 8.8300 8.8326 8.9019 8.9059 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8980 0.8519 0.6565 0.4801 0.2817 0.1639 0.0057 0.0029 0.0020 0.0017 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 k = 0.4000-0.2420-0.0782 ( 17801 PWs) bands (ev): -16.4716 -16.4716 -16.4460 -16.4460 -13.8005 -13.7996 -13.7808 -13.7762 -13.7453 -13.7409 -13.7160 -13.7149 -12.5678 -12.5677 -12.5076 -12.5074 -12.3495 -12.3481 -12.3272 -12.3263 -12.3017 -12.3010 -12.2500 -12.2496 -12.2014 -12.2007 -12.1008 -12.1005 -10.3367 -10.3366 -10.2788 -10.2787 -4.7023 -4.6932 -4.6696 -4.6526 -4.5904 -4.5826 -4.5539 -4.5442 -3.9697 -3.9616 -3.9391 -3.9341 -2.2640 -2.2634 -2.2004 -2.1981 -1.8330 -1.8285 -1.7658 -1.7601 -1.6750 -1.6669 -1.6518 -1.6351 -1.6247 -1.6208 -1.5196 -1.5101 -1.4457 -1.4354 -1.4135 -1.4032 -1.3616 -1.3558 -1.2922 -1.2894 -1.1633 -1.1491 -1.0722 -1.0650 -0.9939 -0.9816 -0.9317 -0.9246 -0.8501 -0.8382 -0.7923 -0.7771 -0.7436 -0.7323 -0.6894 -0.6786 -0.6289 -0.6189 -0.5215 -0.5041 -0.4809 -0.4673 -0.4070 -0.3871 -0.3723 -0.3584 -0.3239 -0.3114 -0.2835 -0.2800 -0.2032 -0.1946 -0.1140 -0.1002 -0.0926 -0.0768 0.1974 0.2104 0.2433 0.2495 0.2782 0.2939 0.3644 0.3824 0.4344 0.4465 0.4621 0.4686 2.0614 2.0644 2.1175 2.1229 2.1817 2.1901 2.2269 2.2324 2.6772 2.6819 2.7134 2.7239 2.7396 2.7420 2.7617 2.7685 2.8074 2.8098 2.8465 2.8528 3.8713 3.8774 3.9260 3.9575 4.1090 4.1302 4.1949 4.2379 4.2877 4.3020 4.3602 4.3704 8.5675 8.5697 8.9266 8.9276 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9083 0.8748 0.4091 0.2423 0.0913 0.0779 0.0195 0.0119 0.0007 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 = 0.4000-0.2420 0.1439 ( 17829 PWs) bands (ev): -16.4708 -16.4707 -16.4468 -16.4468 -13.7999 -13.7987 -13.7801 -13.7756 -13.7465 -13.7424 -13.7156 -13.7149 -12.5631 -12.5630 -12.5156 -12.5156 -12.3507 -12.3494 -12.3297 -12.3289 -12.3077 -12.3068 -12.2489 -12.2484 -12.1898 -12.1891 -12.1000 -12.0997 -10.3327 -10.3327 -10.2835 -10.2834 -4.7005 -4.6890 -4.6724 -4.6530 -4.5891 -4.5781 -4.5606 -4.5425 -3.9947 -3.9874 -3.9101 -3.9025 -2.3306 -2.3291 -2.1742 -2.1727 -1.8100 -1.7986 -1.7793 -1.7714 -1.7053 -1.6914 -1.5931 -1.5849 -1.5770 -1.5725 -1.5398 -1.5271 -1.4825 -1.4769 -1.4276 -1.4256 -1.3612 -1.3529 -1.3101 -1.3086 -1.1562 -1.1498 -1.0755 -1.0553 -1.0074 -1.0005 -0.9417 -0.9300 -0.8352 -0.8230 -0.7972 -0.7820 -0.7129 -0.6938 -0.6246 -0.6087 -0.5947 -0.5827 -0.5253 -0.5170 -0.4437 -0.4352 -0.4079 -0.3978 -0.3635 -0.3474 -0.3318 -0.3250 -0.2858 -0.2731 -0.2405 -0.2247 -0.2080 -0.1963 -0.1273 -0.1185 0.1804 0.1901 0.2455 0.2545 0.3100 0.3286 0.3637 0.3799 0.4064 0.4302 0.5017 0.5152 2.0971 2.1031 2.1442 2.1487 2.1886 2.1945 2.2240 2.2383 2.6853 2.6912 2.7081 2.7177 2.7264 2.7343 2.7677 2.7776 2.7849 2.7929 2.8219 2.8284 3.8765 3.8908 3.9560 3.9910 4.1101 4.1290 4.1902 4.2318 4.2665 4.2993 4.3353 4.3535 8.5776 8.5789 8.9733 8.9746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8450 0.7791 0.5047 0.3347 0.2101 0.1292 0.0126 0.0061 0.0036 0.0020 0.0002 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 k = 0.4000-0.2420-0.3003 ( 17835 PWs) bands (ev): -16.4710 -16.4709 -16.4466 -16.4466 -13.8006 -13.7989 -13.7804 -13.7752 -13.7463 -13.7425 -13.7160 -13.7155 -12.5584 -12.5583 -12.5223 -12.5222 -12.3463 -12.3452 -12.3308 -12.3301 -12.3024 -12.3012 -12.2498 -12.2492 -12.1944 -12.1940 -12.0995 -12.0992 -10.3325 -10.3324 -10.2849 -10.2849 -4.6991 -4.6941 -4.6625 -4.6588 -4.5901 -4.5852 -4.5524 -4.5478 -3.9926 -3.9851 -3.9082 -3.9040 -2.3176 -2.3168 -2.1712 -2.1697 -1.8527 -1.8497 -1.7723 -1.7661 -1.6920 -1.6841 -1.6225 -1.6068 -1.5671 -1.5572 -1.5136 -1.5037 -1.4603 -1.4553 -1.4154 -1.4100 -1.3829 -1.3693 -1.3003 -1.2951 -1.1210 -1.1134 -1.0648 -1.0595 -1.0353 -1.0291 -0.9366 -0.9254 -0.8553 -0.8483 -0.8231 -0.8100 -0.7416 -0.7302 -0.6382 -0.6209 -0.5679 -0.5563 -0.5202 -0.5123 -0.4770 -0.4703 -0.4279 -0.4031 -0.3577 -0.3494 -0.3231 -0.3182 -0.2903 -0.2731 -0.2113 -0.2049 -0.1343 -0.1235 -0.1116 -0.1000 0.1671 0.1759 0.2184 0.2396 0.2881 0.3056 0.3709 0.3779 0.4307 0.4475 0.4888 0.5034 2.0889 2.0925 2.1332 2.1371 2.1923 2.1980 2.2077 2.2135 2.6730 2.6787 2.7160 2.7218 2.7383 2.7454 2.7703 2.7778 2.7845 2.7882 2.8429 2.8498 3.8714 3.8793 3.9423 3.9696 4.0991 4.1205 4.1954 4.2300 4.2844 4.3076 4.3558 4.3764 8.7770 8.7782 8.8666 8.8688 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9306 0.8986 0.3628 0.2713 0.1000 0.0618 0.0104 0.0060 0.0037 0.0028 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 the Fermi energy is 2.7084 ev ! total energy = -648.95536214 Ry Harris-Foulkes estimate = -648.95536215 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -166.88372752 Ry hartree contribution = 140.66478883 Ry xc contribution = -225.16872878 Ry ewald contribution = -397.56537369 Ry smearing contrib. (-TS) = -0.00232099 Ry convergence has been achieved in 26 iterations Writing output data file FeSeCl7.save init_run : 24.98s CPU 15.56s WALL ( 1 calls) electrons : 1424.30s CPU 977.95s WALL ( 1 calls) Called by init_run: wfcinit : 22.58s CPU 14.13s WALL ( 1 calls) potinit : 0.30s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 1071.77s CPU 794.55s WALL ( 26 calls) sum_band : 330.23s CPU 170.75s WALL ( 26 calls) v_of_rho : 0.65s CPU 0.33s WALL ( 27 calls) v_h : 0.07s CPU 0.03s WALL ( 27 calls) v_xc : 0.58s CPU 0.31s WALL ( 27 calls) newd : 20.74s CPU 11.63s WALL ( 27 calls) mix_rho : 0.70s CPU 0.36s WALL ( 26 calls) Called by c_bands: init_us_2 : 4.34s CPU 2.27s WALL ( 1643 calls) cegterg : 1004.08s CPU 759.60s WALL ( 806 calls) Called by sum_band: sum_band:bec : 52.45s CPU 26.62s WALL ( 806 calls) addusdens : 4.84s CPU 3.22s WALL ( 26 calls) Called by *egterg: h_psi : 774.31s CPU 530.48s WALL ( 2406 calls) s_psi : 57.70s CPU 55.37s WALL ( 2406 calls) g_psi : 0.40s CPU 0.46s WALL ( 1569 calls) cdiaghg : 114.48s CPU 114.90s WALL ( 2375 calls) cegterg:over : 23.40s CPU 23.20s WALL ( 1569 calls) cegterg:upda : 14.98s CPU 14.96s WALL ( 1569 calls) cegterg:last : 8.61s CPU 8.53s WALL ( 806 calls) cdiaghg:chol : 3.82s CPU 4.07s WALL ( 2375 calls) cdiaghg:inve : 3.27s CPU 3.20s WALL ( 2375 calls) cdiaghg:para : 6.85s CPU 7.22s WALL ( 4750 calls) Called by h_psi: h_psi:vloc : 659.15s CPU 432.38s WALL ( 2406 calls) h_psi:vnl : 113.77s CPU 97.15s WALL ( 2406 calls) add_vuspsi : 55.68s CPU 48.74s WALL ( 2406 calls) General routines calbec : 110.10s CPU 74.91s WALL ( 3212 calls) fft : 2.50s CPU 1.29s WALL ( 821 calls) ffts : 0.47s CPU 0.26s WALL ( 212 calls) fftw : 843.26s CPU 524.33s WALL ( 1304612 calls) interpolate : 1.00s CPU 0.53s WALL ( 212 calls) Parallel routines fft_scatter : 563.11s CPU 374.59s WALL ( 1305645 calls) PWSCF : 24m32.25s CPU 17m 1.09s WALL This run was terminated on: 0: 5:11 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=