Program PWSCF v.5.4.0 starts on 21Mar2017 at 23:48:15 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 51 39 10 3069 2074 296 Max 52 40 11 3072 2104 306 Sum 3683 2847 779 221107 150275 21687 bravais-lattice index = 14 lattice parameter (alat) = 12.3569 a.u. unit-cell volume = 3564.9151 (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)= 12.356918 celldm(2)= 1.282765 celldm(3)= 1.524086 celldm(4)= 0.067667 celldm(5)= 0.220187 celldm(6)= 0.129834 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.166547 1.271907 0.000000 ) a(3) = ( 0.335584 0.060069 1.485468 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.130942 -0.220616 ) b(2) = ( 0.000000 0.786221 -0.031793 ) b(3) = ( 0.000000 0.000000 0.673189 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) Te 6.00 127.60000 Te( 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 0.2243962), wk = 0.0333333 k( 3) = ( 0.0000000 0.1965552 -0.0079482), wk = 0.0333333 k( 4) = ( 0.0000000 0.1965552 0.2164480), wk = 0.0333333 k( 5) = ( 0.0000000 0.1965552 -0.2323444), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3931104 0.0158964), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3931104 0.2402926), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0261885 -0.0441232), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0261885 0.1802730), wk = 0.0333333 k( 10) = ( 0.2000000 -0.0261885 -0.2685194), wk = 0.0333333 k( 11) = ( 0.2000000 0.1703667 -0.0520714), wk = 0.0333333 k( 12) = ( 0.2000000 0.1703667 0.1723248), wk = 0.0333333 k( 13) = ( 0.2000000 0.1703667 -0.2764676), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4192989 -0.0282268), wk = 0.0333333 k( 15) = ( 0.2000000 -0.4192989 0.1961694), wk = 0.0333333 k( 16) = ( 0.2000000 -0.4192989 -0.2526230), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2227437 -0.0361750), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2227437 0.1882212), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2227437 -0.2605712), wk = 0.0333333 k( 20) = ( 0.4000000 -0.0523769 -0.0882464), wk = 0.0333333 k( 21) = ( 0.4000000 -0.0523769 0.1361498), wk = 0.0333333 k( 22) = ( 0.4000000 -0.0523769 -0.3126426), wk = 0.0333333 k( 23) = ( 0.4000000 0.1441783 -0.0961946), wk = 0.0333333 k( 24) = ( 0.4000000 0.1441783 0.1282016), wk = 0.0333333 k( 25) = ( 0.4000000 0.1441783 -0.3205908), wk = 0.0333333 k( 26) = ( 0.4000000 -0.4454873 -0.0723500), wk = 0.0333333 k( 27) = ( 0.4000000 -0.4454873 0.1520462), wk = 0.0333333 k( 28) = ( 0.4000000 -0.4454873 -0.2967462), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2489321 -0.0802982), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2489321 0.1440980), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2489321 -0.3046944), 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: 221107 G-vectors FFT dimensions: ( 64, 80, 96) Smooth grid: 150275 G-vectors FFT dimensions: ( 54, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.27 Mb ( 546, 152) NL pseudopotentials 2.55 Mb ( 273, 612) Each V/rho on FFT grid 0.16 Mb ( 10240) Each G-vector array 0.02 Mb ( 3070) G-vector shells 0.02 Mb ( 3070) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.07 Mb ( 546, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 2.84 Mb ( 612, 2, 152) Arrays for rho mixing 1.25 Mb ( 10240, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 125.99840, renormalised to 126.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 19.0 secs per-process dynamical memory: 9.3 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 61.7 secs total energy = -663.88009484 Ry Harris-Foulkes estimate = -664.85795918 Ry estimated scf accuracy < 1.37836079 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.7 total cpu time spent up to now is 117.2 secs total energy = -661.93765657 Ry Harris-Foulkes estimate = -665.88582082 Ry estimated scf accuracy < 19.17055915 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.7 total cpu time spent up to now is 167.8 secs total energy = -662.83799432 Ry Harris-Foulkes estimate = -665.72477648 Ry estimated scf accuracy < 24.40899088 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.8 total cpu time spent up to now is 218.2 secs total energy = -664.04224270 Ry Harris-Foulkes estimate = -666.14514527 Ry estimated scf accuracy < 32.25616862 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.4 total cpu time spent up to now is 257.7 secs total energy = -664.37880664 Ry Harris-Foulkes estimate = -664.99240038 Ry estimated scf accuracy < 5.85675933 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 295.4 secs total energy = -664.60389069 Ry Harris-Foulkes estimate = -664.65013322 Ry estimated scf accuracy < 0.73766301 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 329.0 secs total energy = -664.59926926 Ry Harris-Foulkes estimate = -664.62549410 Ry estimated scf accuracy < 0.27759373 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 2.7 total cpu time spent up to now is 367.2 secs total energy = -664.58767169 Ry Harris-Foulkes estimate = -664.61855786 Ry estimated scf accuracy < 0.63848835 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 1.5 total cpu time spent up to now is 402.9 secs total energy = -664.59076087 Ry Harris-Foulkes estimate = -664.60409934 Ry estimated scf accuracy < 0.38507326 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 437.1 secs total energy = -664.59479700 Ry Harris-Foulkes estimate = -664.59990753 Ry estimated scf accuracy < 0.11304459 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-05, avg # of iterations = 2.4 total cpu time spent up to now is 475.3 secs total energy = -664.59307420 Ry Harris-Foulkes estimate = -664.59726123 Ry estimated scf accuracy < 0.01601740 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 7.5 total cpu time spent up to now is 526.9 secs total energy = -664.59485437 Ry Harris-Foulkes estimate = -664.59681110 Ry estimated scf accuracy < 0.07364900 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 561.9 secs total energy = -664.59546731 Ry Harris-Foulkes estimate = -664.59578722 Ry estimated scf accuracy < 0.00782031 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-06, avg # of iterations = 1.0 total cpu time spent up to now is 597.0 secs total energy = -664.59550507 Ry Harris-Foulkes estimate = -664.59574297 Ry estimated scf accuracy < 0.00443870 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 2.1 total cpu time spent up to now is 635.3 secs total energy = -664.59532298 Ry Harris-Foulkes estimate = -664.59601317 Ry estimated scf accuracy < 0.00446687 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 2.0 total cpu time spent up to now is 674.0 secs total energy = -664.59564504 Ry Harris-Foulkes estimate = -664.59569610 Ry estimated scf accuracy < 0.00022336 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 2.2 total cpu time spent up to now is 711.3 secs total energy = -664.59566008 Ry Harris-Foulkes estimate = -664.59568756 Ry estimated scf accuracy < 0.00115778 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 total cpu time spent up to now is 745.4 secs total energy = -664.59567174 Ry Harris-Foulkes estimate = -664.59568060 Ry estimated scf accuracy < 0.00028891 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 total cpu time spent up to now is 782.1 secs total energy = -664.59567416 Ry Harris-Foulkes estimate = -664.59567841 Ry estimated scf accuracy < 0.00001621 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 1.3 total cpu time spent up to now is 816.2 secs total energy = -664.59567513 Ry Harris-Foulkes estimate = -664.59567826 Ry estimated scf accuracy < 0.00007984 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 1.0 total cpu time spent up to now is 850.8 secs total energy = -664.59567647 Ry Harris-Foulkes estimate = -664.59567685 Ry estimated scf accuracy < 0.00000559 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-09, avg # of iterations = 1.0 total cpu time spent up to now is 885.8 secs total energy = -664.59567653 Ry Harris-Foulkes estimate = -664.59567677 Ry estimated scf accuracy < 0.00000551 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-09, avg # of iterations = 1.0 total cpu time spent up to now is 920.1 secs total energy = -664.59567659 Ry Harris-Foulkes estimate = -664.59567682 Ry estimated scf accuracy < 0.00000732 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-09, avg # of iterations = 1.0 total cpu time spent up to now is 954.5 secs total energy = -664.59567670 Ry Harris-Foulkes estimate = -664.59567672 Ry estimated scf accuracy < 0.00000034 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 1.6 total cpu time spent up to now is 990.2 secs total energy = -664.59567671 Ry Harris-Foulkes estimate = -664.59567672 Ry estimated scf accuracy < 0.00000009 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1026.7 secs total energy = -664.59567672 Ry Harris-Foulkes estimate = -664.59567672 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1064.1 secs total energy = -664.59567671 Ry Harris-Foulkes estimate = -664.59567672 Ry estimated scf accuracy < 0.00000004 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1098.3 secs total energy = -664.59567672 Ry Harris-Foulkes estimate = -664.59567672 Ry estimated scf accuracy < 0.00000007 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1133.0 secs total energy = -664.59567672 Ry Harris-Foulkes estimate = -664.59567672 Ry estimated scf accuracy < 0.00000001 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1165.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18783 PWs) bands (ev): -14.9711 -14.9711 -14.8943 -14.8943 -13.4475 -13.4475 -13.3584 -13.3584 -13.3061 -13.3061 -13.2830 -13.2830 -12.8647 -12.8647 -12.7927 -12.7927 -12.5916 -12.5916 -12.5508 -12.5508 -12.5396 -12.5396 -12.4859 -12.4859 -12.2742 -12.2742 -12.2143 -12.2143 -9.0596 -9.0596 -8.9885 -8.9885 -4.0016 -4.0016 -3.9424 -3.9424 -3.7498 -3.7498 -3.6924 -3.6924 -3.3787 -3.3787 -3.3353 -3.3353 -2.3412 -2.3412 -2.2295 -2.2295 -1.8918 -1.8918 -1.8425 -1.8425 -1.8090 -1.8090 -1.7430 -1.7430 -1.6531 -1.6531 -1.6128 -1.6128 -1.5186 -1.5186 -1.4510 -1.4510 -1.4000 -1.4000 -1.2606 -1.2606 -1.2335 -1.2335 -1.1301 -1.1301 -1.0660 -1.0660 -0.9837 -0.9837 -0.8927 -0.8927 -0.8842 -0.8842 -0.7874 -0.7874 -0.7026 -0.7026 -0.6787 -0.6787 -0.6572 -0.6572 -0.5619 -0.5619 -0.5040 -0.5040 -0.4526 -0.4526 -0.3810 -0.3810 -0.3379 -0.3379 -0.2760 -0.2760 -0.2360 -0.2360 -0.1895 -0.1895 0.0128 0.0128 0.1279 0.1279 0.2213 0.2213 0.2643 0.2643 0.3050 0.3050 0.4134 0.4134 1.9226 1.9226 1.9590 1.9590 2.0091 2.0091 2.0532 2.0532 2.5089 2.5089 2.5428 2.5428 2.6146 2.6146 2.6377 2.6377 2.6630 2.6630 2.7351 2.7351 4.0771 4.0771 4.1368 4.1368 4.5972 4.5972 4.6553 4.6553 4.7032 4.7032 4.8227 4.8227 7.3080 7.3080 8.9010 8.9010 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 0.9006 0.9006 0.4295 0.4295 0.0038 0.0038 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 0.2244 ( 18776 PWs) bands (ev): -14.9667 -14.9666 -14.8987 -14.8986 -13.4485 -13.4484 -13.3574 -13.3568 -13.3087 -13.3073 -13.2857 -13.2849 -12.8651 -12.8646 -12.7890 -12.7887 -12.5888 -12.5885 -12.5533 -12.5531 -12.5426 -12.5423 -12.4836 -12.4834 -12.2678 -12.2676 -12.2197 -12.2196 -9.0453 -9.0452 -9.0046 -9.0045 -4.0023 -3.9974 -3.9565 -3.9474 -3.7594 -3.7442 -3.7053 -3.6924 -3.4077 -3.3947 -3.3009 -3.2910 -2.3969 -2.3944 -2.2000 -2.1964 -1.8659 -1.8644 -1.8287 -1.8266 -1.8095 -1.8030 -1.7170 -1.7005 -1.6748 -1.6558 -1.6010 -1.5994 -1.5177 -1.5034 -1.4861 -1.4768 -1.4010 -1.3951 -1.3491 -1.3373 -1.2375 -1.2334 -1.1526 -1.1471 -1.0357 -1.0196 -0.9669 -0.9607 -0.8936 -0.8885 -0.8640 -0.8549 -0.7972 -0.7942 -0.7256 -0.7113 -0.6846 -0.6765 -0.6148 -0.6064 -0.5652 -0.5631 -0.5089 -0.5011 -0.4477 -0.4153 -0.3696 -0.3503 -0.3448 -0.3288 -0.2637 -0.2550 -0.2282 -0.2102 -0.1916 -0.1842 -0.0069 0.0005 0.0787 0.0856 0.1878 0.2037 0.2401 0.2634 0.2936 0.2979 0.4013 0.4090 1.9110 1.9146 1.9540 1.9571 1.9993 2.0027 2.0465 2.0482 2.5378 2.5519 2.5593 2.5743 2.6093 2.6189 2.6367 2.6447 2.6554 2.6617 2.7033 2.7094 4.0595 4.0728 4.1290 4.1415 4.5538 4.5846 4.6418 4.6617 4.6918 4.7285 4.8108 4.8470 7.6289 7.6347 8.3716 8.3847 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 0.5198 0.2777 0.1828 0.0693 0.0057 0.0028 0.0008 0.0004 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 0.1966-0.0079 ( 18808 PWs) bands (ev): -14.9677 -14.9677 -14.8957 -14.8956 -13.4500 -13.4497 -13.3607 -13.3602 -13.3081 -13.3059 -13.2872 -13.2855 -12.8591 -12.8590 -12.8066 -12.8061 -12.5853 -12.5844 -12.5550 -12.5541 -12.5397 -12.5390 -12.4768 -12.4765 -12.2750 -12.2748 -12.2115 -12.2112 -9.0471 -9.0471 -8.9955 -8.9955 -4.0130 -3.9964 -3.9622 -3.9455 -3.7664 -3.7508 -3.7049 -3.6925 -3.3975 -3.3805 -3.3314 -3.3135 -2.3378 -2.3346 -2.2506 -2.2427 -1.9056 -1.9014 -1.8442 -1.8405 -1.8084 -1.7989 -1.7239 -1.7168 -1.6165 -1.6072 -1.5904 -1.5815 -1.5310 -1.5226 -1.4539 -1.4449 -1.3655 -1.3640 -1.2971 -1.2863 -1.2209 -1.2070 -1.1643 -1.1565 -1.0561 -1.0398 -0.9987 -0.9857 -0.9559 -0.9387 -0.9017 -0.8982 -0.8502 -0.8450 -0.7790 -0.7711 -0.7219 -0.7078 -0.6236 -0.6001 -0.5636 -0.5510 -0.5006 -0.4915 -0.3982 -0.3794 -0.3680 -0.3576 -0.3286 -0.3165 -0.2967 -0.2857 -0.2522 -0.2399 -0.1688 -0.1572 0.0052 0.0174 0.1257 0.1395 0.2229 0.2279 0.2754 0.2874 0.3330 0.3456 0.4092 0.4210 1.9259 1.9326 1.9815 1.9840 1.9935 1.9976 2.0562 2.0586 2.5145 2.5251 2.5566 2.5613 2.6002 2.6078 2.6351 2.6372 2.6553 2.6598 2.7266 2.7289 4.0366 4.0655 4.1196 4.1413 4.5658 4.5753 4.6175 4.6517 4.6837 4.7128 4.7864 4.8115 7.5536 7.5555 8.7309 8.7373 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 0.8574 0.7340 0.2145 0.1613 0.0110 0.0063 0.0008 0.0007 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 0.1966 0.2164 ( 18790 PWs) bands (ev): -14.9652 -14.9651 -14.8979 -14.8978 -13.4520 -13.4516 -13.3606 -13.3594 -13.3120 -13.3097 -13.2868 -13.2852 -12.8580 -12.8576 -12.8031 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4.6532 4.7053 4.7167 4.8021 4.8090 7.8437 7.8503 8.4479 8.4591 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 0.3899 0.1724 0.0486 0.0166 0.0094 0.0070 0.0014 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-0.3154 -0.2671 -0.2650 -0.2204 -0.2109 -0.1785 -0.1582 0.0063 0.0216 0.0683 0.0833 0.2127 0.2260 0.2557 0.2760 0.3298 0.3424 0.3976 0.4115 1.9321 1.9362 1.9664 1.9697 2.0025 2.0063 2.0317 2.0350 2.5195 2.5263 2.5860 2.5922 2.6049 2.6124 2.6300 2.6366 2.6589 2.6644 2.7189 2.7250 4.0274 4.0474 4.1161 4.1455 4.5324 4.5553 4.5891 4.6386 4.7030 4.7447 4.7772 4.8253 7.8380 7.8416 8.5030 8.5153 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 0.8066 0.7165 0.0304 0.0195 0.0078 0.0045 0.0012 0.0008 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 = 0.0000-0.3931 0.0159 ( 18810 PWs) bands (ev): -14.9641 -14.9641 -14.8972 -14.8972 -13.4522 -13.4522 -13.3625 -13.3625 -13.3081 -13.3081 -13.2893 -13.2893 -12.8490 -12.8490 -12.8238 -12.8238 -12.5782 -12.5782 -12.5585 -12.5585 -12.5385 -12.5385 -12.4683 -12.4683 -12.2756 -12.2756 -12.2085 -12.2085 -9.0269 -9.0269 -9.0103 -9.0103 -4.0116 -4.0116 -3.9621 -3.9621 -3.7677 -3.7677 -3.7034 -3.7034 -3.3992 -3.3992 -3.3095 -3.3095 -2.3254 -2.3254 -2.2737 -2.2737 -1.9148 -1.9148 -1.8584 -1.8584 -1.7658 -1.7658 -1.6860 -1.6860 -1.6376 -1.6376 -1.5476 -1.5476 -1.4943 -1.4943 -1.4599 -1.4599 -1.3197 -1.3197 -1.2764 -1.2764 -1.2091 -1.2091 -1.1921 -1.1921 -1.1267 -1.1267 -1.0335 -1.0335 -0.9706 -0.9706 -0.8924 -0.8924 -0.8171 -0.8171 -0.7913 -0.7913 -0.7220 -0.7220 -0.6361 -0.6361 -0.5398 -0.5398 -0.4799 -0.4799 -0.4275 -0.4275 -0.3889 -0.3889 -0.3208 -0.3208 -0.2627 -0.2627 -0.2313 -0.2313 -0.1641 -0.1641 0.0113 0.0113 0.1324 0.1324 0.2495 0.2495 0.2919 0.2919 0.3744 0.3744 0.4367 0.4367 1.9389 1.9389 1.9808 1.9808 2.0105 2.0105 2.0555 2.0555 2.5414 2.5414 2.5741 2.5741 2.5895 2.5895 2.6308 2.6308 2.6507 2.6507 2.7203 2.7203 4.0180 4.0180 4.1251 4.1251 4.5347 4.5347 4.6295 4.6295 4.7107 4.7107 4.7599 4.7599 8.0730 8.0730 8.1931 8.1931 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 0.4546 0.4546 0.0700 0.0700 0.0238 0.0238 0.0012 0.0012 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 = 0.0000-0.3931 0.2403 ( 18794 PWs) bands (ev): -14.9630 -14.9629 -14.8978 -14.8978 -13.4542 -13.4540 -13.3664 -13.3656 -13.3145 -13.3121 -13.2853 -13.2834 -12.8518 -12.8516 -12.8146 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4.6127 4.7171 4.7428 4.7695 4.7750 8.2487 8.2517 8.3618 8.3651 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 0.7263 0.6223 0.0227 0.0175 0.0052 0.0034 0.0008 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8725 0.7121 0.2854 0.1494 0.0143 0.0066 0.0023 0.0013 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 = 0.2000-0.0262 0.1803 ( 18774 PWs) bands (ev): -14.9615 -14.9612 -14.8898 -14.8895 -13.4483 -13.4457 -13.3692 -13.3669 -13.3185 -13.3158 -13.2914 -13.2907 -12.8457 -12.8450 -12.7824 -12.7820 -12.5981 -12.5969 -12.5672 -12.5667 -12.5436 -12.5430 -12.4923 -12.4918 -12.2730 -12.2725 -12.2176 -12.2175 -9.0378 -9.0377 -8.9903 -8.9902 -4.0070 -3.9923 -3.9461 -3.9301 -3.7597 -3.7412 -3.6957 -3.6842 -3.4102 -3.3931 -3.3034 -3.2850 -2.4015 -2.3935 -2.2833 -2.2771 -1.9110 -1.9051 -1.8292 -1.8205 -1.7722 -1.7617 -1.6982 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8628 0.6700 0.4031 0.1107 0.0174 0.0082 0.0018 0.0009 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 = 0.2000-0.0262-0.2685 ( 18772 PWs) bands (ev): -14.9601 -14.9599 -14.8911 -14.8907 -13.4499 -13.4474 -13.3699 -13.3690 -13.3164 -13.3130 -13.2937 -13.2914 -12.8456 -12.8452 -12.7794 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4.6644 4.7108 4.7386 4.8279 4.8464 7.9437 7.9528 8.4500 8.4632 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 0.3409 0.1973 0.0723 0.0368 0.0124 0.0079 0.0028 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8949 0.7649 0.0979 0.0724 0.0222 0.0087 0.0044 0.0025 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 0.1704 0.1723 ( 18783 PWs) bands (ev): -14.9600 -14.9598 -14.8894 -14.8891 -13.4519 -13.4490 -13.3719 -13.3699 -13.3181 -13.3152 -13.2930 -13.2911 -12.8386 -12.8379 -12.7912 -12.7908 -12.6035 -12.6027 -12.5661 -12.5651 -12.5374 -12.5361 -12.4895 -12.4892 -12.2786 -12.2782 -12.2114 -12.2112 -9.0295 -9.0294 -8.9917 -8.9916 -4.0076 -3.9869 -3.9518 -3.9413 -3.7645 -3.7454 -3.7014 -3.6962 -3.3825 -3.3753 -3.3260 -3.3183 -2.4025 -2.3940 -2.2656 -2.2561 -1.9156 -1.9073 -1.8398 -1.8352 -1.7623 -1.7518 -1.6881 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5550 0.3810 0.2547 0.0929 0.0231 0.0133 0.0016 0.0009 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 0.1704-0.2765 ( 18791 PWs) bands (ev): -14.9586 -14.9583 -14.8908 -14.8904 -13.4525 -13.4497 -13.3749 -13.3733 -13.3186 -13.3159 -13.2902 -13.2891 -12.8413 -12.8408 -12.7836 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4.6634 4.7090 4.7443 4.7955 4.8194 8.0827 8.0924 8.5277 8.5448 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 0.5159 0.3778 0.0539 0.0188 0.0044 0.0024 0.0014 0.0012 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 = 0.2000-0.4193-0.0282 ( 18799 PWs) bands (ev): -14.9583 -14.9580 -14.8893 -14.8890 -13.4529 -13.4504 -13.3733 -13.3715 -13.3163 -13.3139 -13.2969 -13.2955 -12.8299 -12.8296 -12.8110 -12.8106 -12.5938 -12.5928 -12.5710 -12.5698 -12.5431 -12.5420 -12.4755 -12.4754 -12.2802 -12.2799 -12.2087 -12.2085 -9.0143 -9.0142 -8.9993 -8.9992 -4.0169 -3.9976 -3.9603 -3.9527 -3.7749 -3.7624 -3.7026 -3.7004 -3.3916 -3.3794 -3.3215 -3.3141 -2.3571 -2.3492 -2.2968 -2.2869 -1.9415 -1.9353 -1.8593 -1.8561 -1.7761 -1.7693 -1.6914 -1.6868 -1.6183 -1.6098 -1.5150 -1.5029 -1.4871 -1.4780 -1.4314 -1.4206 -1.3610 -1.3525 -1.2981 -1.2907 -1.2276 -1.2086 -1.1717 -1.1594 -1.1282 -1.1106 -1.0147 -1.0025 -0.9769 -0.9650 -0.9204 -0.9053 -0.8461 -0.8325 -0.7459 -0.7372 -0.7023 -0.6982 -0.6155 -0.5952 -0.5508 -0.5447 -0.5207 -0.5059 -0.4269 -0.4052 -0.3784 -0.3715 -0.3008 -0.2889 -0.2648 -0.2461 -0.2238 -0.2108 -0.1274 -0.1170 -0.0264 -0.0113 0.1250 0.1383 0.2040 0.2305 0.2864 0.3025 0.3194 0.3398 0.3948 0.4130 1.9292 1.9442 1.9666 1.9697 2.0202 2.0316 2.0498 2.0547 2.5088 2.5214 2.5654 2.5756 2.5853 2.5909 2.6023 2.6139 2.6488 2.6547 2.7019 2.7097 4.0147 4.0450 4.1068 4.1423 4.5155 4.5518 4.6012 4.6488 4.7147 4.7321 4.7636 4.7814 8.1848 8.1928 8.3915 8.3971 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 0.9018 0.7837 0.1252 0.0632 0.0321 0.0214 0.0094 0.0040 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 = 0.2000-0.4193 0.1962 ( 18796 PWs) bands (ev): -14.9577 -14.9575 -14.8895 -14.8892 -13.4534 -13.4508 -13.3746 -13.3728 -13.3219 -13.3193 -13.2917 -13.2899 -12.8327 -12.8324 -12.8082 -12.8078 -12.5957 -12.5949 -12.5724 -12.5707 -12.5400 -12.5388 -12.4757 -12.4756 -12.2788 -12.2785 -12.2075 -12.2073 -9.0126 -9.0126 -9.0025 -9.0024 -4.0124 -3.9980 -3.9614 -3.9506 -3.7697 -3.7588 -3.7137 -3.7031 -3.4049 -3.3924 -3.3039 -3.2997 -2.3796 -2.3697 -2.3003 -2.2908 -1.9091 -1.9000 -1.8785 -1.8743 -1.7457 -1.7397 -1.6856 -1.6752 -1.6141 -1.6102 -1.5331 -1.5224 -1.4986 -1.4913 -1.4438 -1.4317 -1.3960 -1.3829 -1.2783 -1.2632 -1.2030 -1.1918 -1.1504 -1.1398 -1.1049 -1.0900 -1.0576 -1.0483 -0.9754 -0.9682 -0.9120 -0.9028 -0.8754 -0.8560 -0.7293 -0.7118 -0.6871 -0.6796 -0.6386 -0.6297 -0.5407 -0.5213 -0.5074 -0.4935 -0.4235 -0.4063 -0.3433 -0.3265 -0.3072 -0.2977 -0.2850 -0.2620 -0.2052 -0.2007 -0.1479 -0.1425 -0.0404 -0.0261 0.1086 0.1304 0.1874 0.2026 0.2557 0.2635 0.3428 0.3558 0.4230 0.4477 1.9393 1.9556 1.9840 1.9917 2.0184 2.0210 2.0504 2.0542 2.5222 2.5303 2.5555 2.5711 2.5862 2.5907 2.6064 2.6128 2.6333 2.6441 2.6951 2.7010 4.0208 4.0718 4.1088 4.1331 4.5354 4.5677 4.5987 4.6307 4.7049 4.7297 4.7630 4.7736 8.2808 8.2901 8.4638 8.4708 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 0.7734 0.6527 0.2286 0.0857 0.0301 0.0217 0.0070 0.0044 0.0010 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 = 0.2000-0.4193-0.2526 ( 18787 PWs) bands (ev): -14.9572 -14.9570 -14.8898 -14.8895 -13.4544 -13.4520 -13.3763 -13.3740 -13.3221 -13.3185 -13.2923 -13.2909 -12.8329 -12.8327 -12.8027 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4.6257 4.7101 4.7453 4.7620 4.7950 8.4068 8.4192 8.5362 8.5459 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 0.8885 0.7871 0.0879 0.0251 0.0171 0.0104 0.0016 0.0010 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 = 0.2000-0.2227-0.0362 ( 18785 PWs) bands (ev): -14.9611 -14.9609 -14.8881 -14.8878 -13.4507 -13.4483 -13.3707 -13.3696 -13.3175 -13.3138 -13.2954 -13.2925 -12.8402 -12.8396 -12.7989 -12.7987 -12.5861 -12.5845 -12.5765 -12.5754 -12.5448 -12.5442 -12.4803 -12.4800 -12.2792 -12.2788 -12.2108 -12.2106 -9.0329 -9.0328 -8.9878 -8.9877 -4.0146 -3.9966 -3.9554 -3.9416 -3.7694 -3.7610 -3.7008 -3.6860 -3.3925 -3.3730 -3.3361 -3.3176 -2.3718 -2.3685 -2.2725 -2.2610 -1.9175 -1.9130 -1.8712 -1.8663 -1.7762 -1.7689 -1.6644 -1.6579 -1.6347 -1.6138 -1.5905 -1.5796 -1.4975 -1.4906 -1.4373 -1.4278 -1.3893 -1.3750 -1.3225 -1.3151 -1.1937 -1.1747 -1.1354 -1.1201 -1.0862 -1.0728 -0.9905 -0.9857 -0.9615 -0.9432 -0.8761 -0.8612 -0.8078 -0.7966 -0.7557 -0.7456 -0.7043 -0.6875 -0.6148 -0.6025 -0.5339 -0.5301 -0.4950 -0.4837 -0.4380 -0.4266 -0.4062 -0.3770 -0.3181 -0.2998 -0.2748 -0.2589 -0.2229 -0.2032 -0.1865 -0.1735 -0.0156 -0.0114 0.1242 0.1459 0.1736 0.1939 0.2592 0.2767 0.3149 0.3345 0.3540 0.3606 1.9400 1.9553 1.9637 1.9717 2.0028 2.0156 2.0584 2.0686 2.5148 2.5248 2.5593 2.5697 2.5727 2.5868 2.6150 2.6246 2.6455 2.6512 2.6983 2.7071 4.0312 4.0641 4.1344 4.1524 4.5459 4.5767 4.6144 4.6478 4.7180 4.7313 4.7945 4.8102 7.8548 7.8611 8.6760 8.6862 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 0.8550 0.7380 0.1824 0.0943 0.0771 0.0288 0.0037 0.0018 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 = 0.2000-0.2227 0.1882 ( 18776 PWs) bands (ev): -14.9591 -14.9589 -14.8899 -14.8896 -13.4498 -13.4475 -13.3718 -13.3695 -13.3226 -13.3199 -13.2902 -13.2894 -12.8435 -12.8431 -12.7960 -12.7956 -12.5851 -12.5841 -12.5798 -12.5795 -12.5439 -12.5433 -12.4790 -12.4787 -12.2737 -12.2733 -12.2133 -12.2131 -9.0262 -9.0261 -8.9958 -8.9957 -4.0133 -3.9981 -3.9573 -3.9398 -3.7656 -3.7545 -3.7095 -3.6912 -3.4256 -3.4042 -3.2897 -3.2709 -2.3836 -2.3769 -2.3095 -2.3033 -1.9054 -1.9014 -1.8664 -1.8597 -1.7725 -1.7627 -1.6742 -1.6603 -1.6003 -1.5897 -1.5569 -1.5489 -1.5167 -1.5080 -1.4386 -1.4295 -1.3951 -1.3906 -1.3282 -1.3126 -1.1759 -1.1574 -1.1338 -1.1191 -1.1004 -1.0940 -1.0299 -1.0168 -0.9191 -0.8982 -0.8760 -0.8675 -0.8584 -0.8446 -0.7279 -0.7076 -0.6683 -0.6585 -0.6320 -0.6208 -0.5600 -0.5437 -0.4852 -0.4726 -0.4210 -0.4032 -0.3753 -0.3591 -0.3306 -0.3157 -0.2839 -0.2765 -0.2262 -0.2127 -0.1801 -0.1683 -0.0208 -0.0052 0.0833 0.0917 0.1777 0.1987 0.2516 0.2765 0.3117 0.3296 0.3645 0.3933 1.9455 1.9591 1.9832 1.9883 2.0121 2.0140 2.0654 2.0689 2.4989 2.5129 2.5578 2.5702 2.5825 2.5922 2.6017 2.6099 2.6373 2.6466 2.7062 2.7135 4.0335 4.0688 4.1460 4.1684 4.5565 4.5876 4.6018 4.6579 4.7026 4.7419 4.7610 4.8101 7.9945 8.0020 8.5989 8.6107 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 0.9497 0.8710 0.2003 0.0914 0.0390 0.0195 0.0098 0.0054 0.0007 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 = 0.2000-0.2227-0.2606 ( 18763 PWs) bands (ev): -14.9588 -14.9586 -14.8901 -14.8897 -13.4518 -13.4497 -13.3714 -13.3692 -13.3196 -13.3164 -13.2951 -13.2938 -12.8397 -12.8396 -12.7962 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4.6534 4.6998 4.7295 4.8057 4.8203 8.1658 8.1749 8.5062 8.5189 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 0.7402 0.5766 0.2330 0.0612 0.0191 0.0085 0.0064 0.0040 0.0004 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 = 0.4000-0.0524-0.0882 ( 18796 PWs) bands (ev): -14.9527 -14.9525 -14.8746 -14.8744 -13.4515 -13.4499 -13.3917 -13.3910 -13.3299 -13.3281 -13.2950 -13.2943 -12.8043 -12.8038 -12.7656 -12.7655 -12.6132 -12.6127 -12.5905 -12.5900 -12.5437 -12.5432 -12.5138 -12.5135 -12.2830 -12.2828 -12.2167 -12.2166 -9.0205 -9.0204 -8.9721 -8.9720 -4.0058 -3.9961 -3.9317 -3.9271 -3.7580 -3.7547 -3.6767 -3.6669 -3.3641 -3.3515 -3.3298 -3.3214 -2.4321 -2.4293 -2.3672 -2.3601 -1.8664 -1.8604 -1.8339 -1.8315 -1.7730 -1.7679 -1.6535 -1.6466 -1.6233 -1.6169 -1.5856 -1.5770 -1.5392 -1.5297 -1.4550 -1.4523 -1.3686 -1.3613 -1.2962 -1.2870 -1.2150 -1.1996 -1.1529 -1.1385 -1.0603 -1.0446 -0.9671 -0.9597 -0.9262 -0.9137 -0.8407 -0.8309 -0.8171 -0.8014 -0.7382 -0.7223 -0.6812 -0.6707 -0.5418 -0.5395 -0.5114 -0.5008 -0.4413 -0.4281 -0.4212 -0.4028 -0.3724 -0.3572 -0.3390 -0.3238 -0.2784 -0.2674 -0.2142 -0.2014 -0.1525 -0.1409 -0.0390 -0.0319 0.0144 0.0357 0.0952 0.1243 0.2437 0.2547 0.2864 0.2915 0.3442 0.3626 1.8926 1.9009 1.9403 1.9443 1.9945 1.9966 2.0516 2.0582 2.5202 2.5242 2.5648 2.5666 2.5752 2.5842 2.6079 2.6116 2.6314 2.6357 2.6678 2.6724 4.0691 4.1017 4.1359 4.1456 4.5652 4.5887 4.6525 4.6595 4.7222 4.7435 4.8367 4.8532 8.2612 8.2694 8.8359 8.8523 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 0.7986 0.7472 0.1302 0.1156 0.0650 0.0346 0.0062 0.0048 0.0011 0.0008 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 = 0.4000-0.0524 0.1361 ( 18760 PWs) bands (ev): -14.9513 -14.9512 -14.8760 -14.8758 -13.4489 -13.4469 -13.3932 -13.3915 -13.3280 -13.3262 -13.2977 -13.2971 -12.8053 -12.8048 -12.7685 -12.7684 -12.6217 -12.6209 -12.5886 -12.5881 -12.5430 -12.5425 -12.5080 -12.5075 -12.2797 -12.2794 -12.2166 -12.2165 -9.0196 -9.0195 -8.9739 -8.9738 -4.0066 -3.9942 -3.9323 -3.9207 -3.7570 -3.7504 -3.6805 -3.6651 -3.3954 -3.3779 -3.2944 -3.2779 -2.4552 -2.4479 -2.3697 -2.3666 -1.8908 -1.8859 -1.8208 -1.8149 -1.7498 -1.7458 -1.6713 -1.6591 -1.6229 -1.6181 -1.5770 -1.5645 -1.5303 -1.5242 -1.4363 -1.4206 -1.3782 -1.3708 -1.3120 -1.3107 -1.2071 -1.1967 -1.1480 -1.1423 -1.1017 -1.0952 -1.0279 -1.0127 -0.9219 -0.9167 -0.8292 -0.8127 -0.7298 -0.7221 -0.6818 -0.6753 -0.6553 -0.6420 -0.5590 -0.5552 -0.5024 -0.4922 -0.4568 -0.4469 -0.4372 -0.4309 -0.3904 -0.3693 -0.3475 -0.3369 -0.2770 -0.2679 -0.2486 -0.2342 -0.2057 -0.1928 -0.0456 -0.0379 0.0517 0.0564 0.1458 0.1697 0.2172 0.2325 0.2847 0.3110 0.3461 0.3671 1.9091 1.9202 1.9645 1.9707 2.0048 2.0103 2.0546 2.0595 2.5096 2.5220 2.5492 2.5583 2.5688 2.5751 2.5999 2.6022 2.6275 2.6335 2.6860 2.6888 4.0684 4.1048 4.1601 4.1747 4.5865 4.6154 4.6604 4.6813 4.7258 4.7433 4.7798 4.7919 8.2650 8.2730 8.7291 8.7360 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 0.8958 0.7766 0.3189 0.1940 0.1003 0.0656 0.0112 0.0094 0.0015 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 = 0.4000-0.0524-0.3126 ( 18764 PWs) bands (ev): -14.9505 -14.9504 -14.8768 -14.8765 -13.4497 -13.4484 -13.3929 -13.3927 -13.3274 -13.3246 -13.2990 -13.2974 -12.8031 -12.8028 -12.7708 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4.6913 4.7104 4.7285 4.8073 4.8415 8.5068 8.5179 8.6399 8.6506 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 0.7542 0.5170 0.2404 0.1451 0.0702 0.0464 0.0219 0.0110 0.0014 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1442-0.0962 ( 18782 PWs) bands (ev): -14.9507 -14.9505 -14.8753 -14.8750 -13.4526 -13.4506 -13.3933 -13.3918 -13.3283 -13.3269 -13.2976 -13.2970 -12.8029 -12.8025 -12.7645 -12.7644 -12.6298 -12.6293 -12.5880 -12.5874 -12.5469 -12.5462 -12.5002 -12.5001 -12.2848 -12.2845 -12.2137 -12.2134 -9.0106 -9.0105 -8.9734 -8.9733 -4.0068 -3.9977 -3.9420 -3.9349 -3.7622 -3.7563 -3.6869 -3.6817 -3.3544 -3.3441 -3.3335 -3.3230 -2.4199 -2.4134 -2.3652 -2.3597 -1.8909 -1.8842 -1.8435 -1.8333 -1.7872 -1.7816 -1.6877 -1.6833 -1.6195 -1.6119 -1.5698 -1.5593 -1.4947 -1.4776 -1.4503 -1.4412 -1.3515 -1.3424 -1.2791 -1.2718 -1.1989 -1.1907 -1.1799 -1.1590 -1.0285 -1.0159 -0.9941 -0.9800 -0.9459 -0.9303 -0.8764 -0.8670 -0.8168 -0.8089 -0.7866 -0.7717 -0.7210 -0.7088 -0.6602 -0.6449 -0.4796 -0.4644 -0.4389 -0.4222 -0.4066 -0.3928 -0.3703 -0.3553 -0.3244 -0.3088 -0.2779 -0.2632 -0.1900 -0.1774 -0.0855 -0.0714 -0.0161 -0.0021 0.0351 0.0588 0.1133 0.1354 0.2584 0.2763 0.2932 0.3034 0.3609 0.3826 1.8964 1.9034 1.9379 1.9414 1.9942 1.9983 2.0645 2.0698 2.5125 2.5200 2.5431 2.5569 2.5805 2.5868 2.5980 2.6026 2.6312 2.6324 2.6852 2.6879 4.0626 4.0770 4.1193 4.1300 4.5416 4.5794 4.6219 4.6640 4.7020 4.7520 4.7998 4.8288 8.3116 8.3198 8.8191 8.8260 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 0.8745 0.8010 0.4240 0.2100 0.0449 0.0288 0.0128 0.0092 0.0011 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 0.1442 0.1282 ( 18796 PWs) bands (ev): -14.9502 -14.9500 -14.8757 -14.8755 -13.4515 -13.4492 -13.3937 -13.3921 -13.3270 -13.3252 -13.2992 -13.2984 -12.8023 -12.8020 -12.7690 -12.7688 -12.6399 -12.6391 -12.5843 -12.5838 -12.5416 -12.5410 -12.4987 -12.4985 -12.2846 -12.2843 -12.2108 -12.2106 -9.0092 -9.0092 -8.9758 -8.9757 -4.0075 -3.9940 -3.9424 -3.9333 -3.7633 -3.7544 -3.6867 -3.6826 -3.3763 -3.3677 -3.2988 -3.2872 -2.4444 -2.4379 -2.3610 -2.3550 -1.9102 -1.9026 -1.8504 -1.8454 -1.7466 -1.7335 -1.6863 -1.6801 -1.6243 -1.6168 -1.5653 -1.5495 -1.5168 -1.5116 -1.4297 -1.4194 -1.3545 -1.3483 -1.2913 -1.2862 -1.2075 -1.1929 -1.1716 -1.1489 -1.0822 -1.0711 -1.0000 -0.9945 -0.9598 -0.9485 -0.8624 -0.8590 -0.7845 -0.7793 -0.7352 -0.7238 -0.6572 -0.6505 -0.6416 -0.6292 -0.4859 -0.4673 -0.4566 -0.4532 -0.4360 -0.4111 -0.3830 -0.3706 -0.3084 -0.2949 -0.2730 -0.2586 -0.2092 -0.1994 -0.1903 -0.1795 -0.0192 -0.0060 0.0954 0.1063 0.1223 0.1399 0.2323 0.2357 0.3072 0.3271 0.3922 0.4098 1.9198 1.9298 1.9690 1.9757 2.0018 2.0072 2.0519 2.0563 2.5109 2.5204 2.5359 2.5455 2.5618 2.5663 2.6143 2.6191 2.6301 2.6382 2.6784 2.6866 4.0543 4.1026 4.1299 4.1466 4.5648 4.5967 4.6469 4.6591 4.7053 4.7354 4.7640 4.7933 8.3574 8.3649 8.8034 8.8111 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 0.8869 0.7963 0.5555 0.3811 0.1565 0.1176 0.0039 0.0028 0.0012 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1442-0.3206 ( 18774 PWs) bands (ev): -14.9492 -14.9490 -14.8766 -14.8764 -13.4518 -13.4498 -13.3950 -13.3941 -13.3292 -13.3270 -13.2963 -13.2953 -12.8023 -12.8021 -12.7685 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4.6683 4.7006 4.7363 4.7848 4.8114 8.5613 8.5721 8.6991 8.7120 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 0.6417 0.5893 0.1785 0.0964 0.0326 0.0170 0.0125 0.0111 0.0025 0.0016 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 k = 0.4000-0.4455-0.0723 ( 18763 PWs) bands (ev): -14.9484 -14.9483 -14.8759 -14.8757 -13.4530 -13.4513 -13.3939 -13.3929 -13.3267 -13.3251 -13.3018 -13.3011 -12.7969 -12.7966 -12.7781 -12.7778 -12.6322 -12.6318 -12.5905 -12.5897 -12.5519 -12.5513 -12.4836 -12.4835 -12.2870 -12.2868 -12.2093 -12.2092 -8.9943 -8.9943 -8.9814 -8.9814 -4.0112 -4.0004 -3.9535 -3.9486 -3.7709 -3.7634 -3.6946 -3.6934 -3.3577 -3.3462 -3.3310 -3.3228 -2.4094 -2.4053 -2.3514 -2.3454 -1.9094 -1.9038 -1.8486 -1.8370 -1.7972 -1.7864 -1.7182 -1.7148 -1.5975 -1.5869 -1.5694 -1.5627 -1.4438 -1.4399 -1.4065 -1.3979 -1.3349 -1.3267 -1.2541 -1.2419 -1.2190 -1.2120 -1.1660 -1.1499 -1.1036 -1.0880 -0.9952 -0.9896 -0.9497 -0.9351 -0.8941 -0.8902 -0.8165 -0.7977 -0.7663 -0.7586 -0.7457 -0.7449 -0.7025 -0.6962 -0.5173 -0.5118 -0.4767 -0.4740 -0.4008 -0.3805 -0.3481 -0.3251 -0.3091 -0.2994 -0.2360 -0.2254 -0.1929 -0.1836 -0.0781 -0.0649 0.0242 0.0417 0.0906 0.1095 0.1498 0.1701 0.2368 0.2512 0.2879 0.2990 0.3594 0.3707 1.9030 1.9094 1.9493 1.9505 2.0334 2.0367 2.0786 2.0804 2.4964 2.5058 2.5345 2.5402 2.5721 2.5763 2.5919 2.5972 2.6184 2.6227 2.6910 2.6959 4.0423 4.0679 4.0950 4.1278 4.5295 4.5644 4.6050 4.6508 4.7204 4.7482 4.7691 4.7983 8.5553 8.5612 8.6682 8.6755 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 0.9578 0.9195 0.5806 0.4772 0.0805 0.0603 0.0199 0.0136 0.0029 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 = 0.4000-0.4455 0.1520 ( 18771 PWs) bands (ev): -14.9483 -14.9482 -14.8758 -14.8756 -13.4526 -13.4508 -13.3944 -13.3934 -13.3298 -13.3278 -13.2979 -13.2968 -12.7979 -12.7977 -12.7815 -12.7812 -12.6402 -12.6398 -12.5879 -12.5869 -12.5466 -12.5459 -12.4836 -12.4836 -12.2858 -12.2857 -12.2067 -12.2065 -8.9942 -8.9942 -8.9826 -8.9825 -4.0101 -3.9992 -3.9542 -3.9477 -3.7684 -3.7590 -3.6994 -3.6945 -3.3795 -3.3741 -3.2879 -3.2830 -2.4332 -2.4265 -2.3661 -2.3621 -1.9194 -1.9166 -1.8624 -1.8583 -1.7526 -1.7398 -1.6796 -1.6715 -1.6164 -1.6089 -1.5306 -1.5247 -1.4834 -1.4755 -1.4485 -1.4388 -1.3628 -1.3529 -1.2530 -1.2473 -1.1994 -1.1888 -1.1486 -1.1288 -1.0894 -1.0807 -1.0263 -1.0219 -0.9514 -0.9363 -0.8970 -0.8851 -0.8568 -0.8514 -0.7605 -0.7469 -0.6803 -0.6731 -0.6286 -0.6252 -0.5260 -0.5155 -0.4506 -0.4390 -0.4130 -0.3988 -0.3612 -0.3368 -0.3073 -0.2918 -0.2642 -0.2455 -0.2066 -0.1983 -0.1619 -0.1501 -0.0056 0.0126 0.1136 0.1175 0.1406 0.1579 0.2114 0.2259 0.3250 0.3331 0.4015 0.4200 1.9375 1.9483 1.9866 1.9927 2.0188 2.0231 2.0722 2.0763 2.4990 2.5059 2.5335 2.5435 2.5539 2.5617 2.5970 2.6058 2.6185 2.6295 2.6732 2.6800 4.0488 4.0765 4.1102 4.1399 4.5511 4.5749 4.6207 4.6475 4.7087 4.7323 4.7670 4.7732 8.5491 8.5563 8.7384 8.7464 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 0.9496 0.9189 0.5976 0.4161 0.2496 0.1580 0.0138 0.0073 0.0029 0.0013 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 = 0.4000-0.4455-0.2967 ( 18771 PWs) bands (ev): -14.9480 -14.9479 -14.8760 -14.8758 -13.4531 -13.4515 -13.3951 -13.3940 -13.3298 -13.3279 -13.2983 -13.2976 -12.7974 -12.7972 -12.7792 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4.6524 4.7041 4.7422 4.7591 4.7914 8.6381 8.6464 8.7530 8.7604 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 0.9452 0.9011 0.5428 0.3059 0.2145 0.1055 0.0062 0.0045 0.0031 0.0013 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 = 0.4000-0.2489-0.0803 ( 18759 PWs) bands (ev): -14.9505 -14.9504 -14.8752 -14.8750 -13.4519 -13.4505 -13.3925 -13.3920 -13.3288 -13.3260 -13.2997 -13.2979 -12.7991 -12.7987 -12.7780 -12.7779 -12.6159 -12.6156 -12.5943 -12.5936 -12.5515 -12.5510 -12.4930 -12.4928 -12.2855 -12.2851 -12.2122 -12.2120 -9.0090 -9.0090 -8.9754 -8.9753 -4.0103 -3.9982 -3.9437 -3.9386 -3.7663 -3.7632 -3.6849 -3.6792 -3.3662 -3.3505 -3.3346 -3.3198 -2.4291 -2.4247 -2.3492 -2.3404 -1.8927 -1.8871 -1.8337 -1.8262 -1.7885 -1.7776 -1.6747 -1.6715 -1.6112 -1.5973 -1.5721 -1.5688 -1.5173 -1.5036 -1.4213 -1.4012 -1.3531 -1.3488 -1.2730 -1.2638 -1.2056 -1.1900 -1.1368 -1.1268 -1.0881 -1.0811 -1.0140 -0.9983 -0.9719 -0.9484 -0.8488 -0.8347 -0.7805 -0.7645 -0.7521 -0.7424 -0.7174 -0.7068 -0.6292 -0.6102 -0.5227 -0.5141 -0.4773 -0.4700 -0.3917 -0.3865 -0.3634 -0.3538 -0.3271 -0.3167 -0.2589 -0.2519 -0.1892 -0.1721 -0.1432 -0.1293 0.0286 0.0457 0.0701 0.0925 0.1020 0.1176 0.2311 0.2502 0.2877 0.2998 0.3285 0.3372 1.9022 1.9095 1.9503 1.9532 2.0236 2.0319 2.0649 2.0693 2.5126 2.5174 2.5342 2.5491 2.5649 2.5760 2.6024 2.6140 2.6186 2.6241 2.6764 2.6842 4.0598 4.0749 4.1176 4.1481 4.5492 4.5918 4.6239 4.6474 4.7124 4.7405 4.8118 4.8342 8.4147 8.4236 8.7209 8.7250 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 0.8734 0.8289 0.5859 0.3210 0.1288 0.0616 0.0094 0.0040 0.0029 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2489 0.1441 ( 18760 PWs) bands (ev): -14.9495 -14.9494 -14.8761 -14.8759 -13.4499 -13.4484 -13.3940 -13.3925 -13.3308 -13.3288 -13.2962 -13.2960 -12.8029 -12.8026 -12.7787 -12.7786 -12.6224 -12.6214 -12.5942 -12.5925 -12.5483 -12.5474 -12.4912 -12.4909 -12.2815 -12.2812 -12.2121 -12.2119 -9.0093 -9.0092 -8.9761 -8.9760 -4.0108 -3.9954 -3.9425 -3.9366 -3.7631 -3.7575 -3.6929 -3.6767 -3.4019 -3.3816 -3.2877 -3.2694 -2.4468 -2.4401 -2.3742 -2.3700 -1.9023 -1.8985 -1.8422 -1.8400 -1.7416 -1.7365 -1.6500 -1.6403 -1.6043 -1.5958 -1.5562 -1.5471 -1.5325 -1.5261 -1.4512 -1.4394 -1.3752 -1.3647 -1.2682 -1.2516 -1.1985 -1.1874 -1.1498 -1.1366 -1.1107 -1.0902 -1.0435 -1.0388 -0.9037 -0.8892 -0.8623 -0.8501 -0.8127 -0.8025 -0.7191 -0.7047 -0.6691 -0.6512 -0.6194 -0.6138 -0.5131 -0.5021 -0.4523 -0.4268 -0.3937 -0.3807 -0.3613 -0.3549 -0.3353 -0.3241 -0.2748 -0.2600 -0.2454 -0.2415 -0.1770 -0.1750 0.0095 0.0196 0.0529 0.0701 0.1365 0.1595 0.1990 0.2173 0.3021 0.3122 0.3683 0.3884 1.9307 1.9435 1.9845 1.9883 2.0153 2.0161 2.0690 2.0762 2.5050 2.5174 2.5389 2.5559 2.5645 2.5726 2.5860 2.5942 2.6107 2.6209 2.6758 2.6809 4.0672 4.0899 4.1315 4.1750 4.5745 4.6049 4.6423 4.6567 4.7152 4.7351 4.7634 4.7870 8.3955 8.4036 8.7006 8.7049 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 0.9235 0.8292 0.5002 0.2233 0.1320 0.0775 0.0305 0.0169 0.0051 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 = 0.4000-0.2489-0.3047 ( 18782 PWs) bands (ev): -14.9494 -14.9493 -14.8761 -14.8759 -13.4510 -13.4499 -13.3932 -13.3922 -13.3276 -13.3256 -13.3008 -13.3004 -12.7981 -12.7978 -12.7815 -12.7815 -12.6245 -12.6239 -12.5905 -12.5890 -12.5470 -12.5462 -12.4926 -12.4923 -12.2831 -12.2828 -12.2115 -12.2114 -9.0034 -9.0033 -8.9825 -8.9824 -4.0086 -3.9988 -3.9487 -3.9373 -3.7647 -3.7612 -3.6930 -3.6826 -3.3891 -3.3783 -3.2874 -3.2770 -2.4527 -2.4509 -2.3506 -2.3436 -1.9030 -1.8971 -1.8413 -1.8342 -1.7684 -1.7626 -1.6897 -1.6798 -1.5999 -1.5925 -1.5451 -1.5423 -1.4815 -1.4684 -1.4357 -1.4255 -1.3461 -1.3368 -1.3049 -1.2922 -1.2001 -1.1876 -1.1398 -1.1263 -1.1025 -1.0948 -1.0140 -1.0055 -0.9459 -0.9324 -0.8922 -0.8866 -0.8077 -0.7972 -0.7341 -0.7210 -0.6786 -0.6692 -0.6295 -0.6175 -0.5083 -0.4962 -0.4491 -0.4378 -0.4004 -0.3849 -0.3637 -0.3431 -0.2803 -0.2672 -0.2631 -0.2465 -0.2189 -0.2046 -0.1797 -0.1722 -0.0200 0.0062 0.0487 0.0652 0.1327 0.1522 0.1914 0.2178 0.3065 0.3146 0.3564 0.3699 1.9299 1.9344 1.9703 1.9733 2.0275 2.0287 2.0482 2.0546 2.4997 2.5072 2.5380 2.5482 2.5545 2.5672 2.5952 2.5989 2.6275 2.6399 2.6842 2.6897 4.0650 4.0846 4.1221 4.1503 4.5601 4.6042 4.6302 4.6656 4.6994 4.7326 4.7839 4.8249 8.5871 8.5958 8.6718 8.6814 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 0.9469 0.9112 0.5162 0.3361 0.2413 0.1114 0.0157 0.0120 0.0015 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 the Fermi energy is 2.5389 ev ! total energy = -664.59567671 Ry Harris-Foulkes estimate = -664.59567672 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.58323015 Ry hartree contribution = 141.88112507 Ry xc contribution = -245.66228403 Ry ewald contribution = -392.22904529 Ry smearing contrib. (-TS) = -0.00224231 Ry convergence has been achieved in 30 iterations Writing output data file FeTeCl7.save init_run : 25.28s CPU 15.55s WALL ( 1 calls) electrons : 1675.53s CPU 1146.42s WALL ( 1 calls) Called by init_run: wfcinit : 22.98s CPU 14.02s WALL ( 1 calls) potinit : 0.25s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 1249.44s CPU 925.54s WALL ( 30 calls) sum_band : 396.23s CPU 204.40s WALL ( 30 calls) v_of_rho : 1.06s CPU 0.54s WALL ( 31 calls) v_h : 0.08s CPU 0.03s WALL ( 31 calls) v_xc : 0.99s CPU 0.51s WALL ( 31 calls) newd : 27.04s CPU 14.70s WALL ( 31 calls) mix_rho : 1.40s CPU 0.74s WALL ( 30 calls) Called by c_bands: init_us_2 : 6.03s CPU 3.12s WALL ( 1891 calls) cegterg : 1156.15s CPU 877.44s WALL ( 930 calls) Called by sum_band: sum_band:bec : 67.05s CPU 33.98s WALL ( 930 calls) addusdens : 7.68s CPU 4.63s WALL ( 30 calls) Called by *egterg: h_psi : 883.76s CPU 606.28s WALL ( 2823 calls) s_psi : 71.78s CPU 70.08s WALL ( 2823 calls) g_psi : 0.64s CPU 0.57s WALL ( 1862 calls) cdiaghg : 131.03s CPU 131.42s WALL ( 2792 calls) cegterg:over : 27.72s CPU 27.62s WALL ( 1862 calls) cegterg:upda : 17.28s CPU 17.30s WALL ( 1862 calls) cegterg:last : 10.14s CPU 10.09s WALL ( 930 calls) cdiaghg:chol : 4.42s CPU 4.64s WALL ( 2792 calls) cdiaghg:inve : 3.77s CPU 3.68s WALL ( 2792 calls) cdiaghg:para : 8.33s CPU 8.54s WALL ( 5584 calls) Called by h_psi: h_psi:vloc : 742.72s CPU 484.69s WALL ( 2823 calls) h_psi:vnl : 139.89s CPU 120.63s WALL ( 2823 calls) add_vuspsi : 69.39s CPU 61.60s WALL ( 2823 calls) General routines calbec : 136.81s CPU 92.81s WALL ( 3753 calls) fft : 3.74s CPU 1.97s WALL ( 945 calls) ffts : 0.54s CPU 0.29s WALL ( 244 calls) fftw : 952.62s CPU 589.33s WALL ( 1502624 calls) interpolate : 1.19s CPU 0.60s WALL ( 244 calls) Parallel routines fft_scatter : 635.84s CPU 420.74s WALL ( 1503813 calls) PWSCF : 28m42.12s CPU 19m47.34s WALL This run was terminated on: 0: 8: 2 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=