Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 105 32 9 8410 1430 206 Max 106 33 10 8416 1465 212 Sum 7587 2351 651 605701 104317 15041 bravais-lattice index = 14 lattice parameter (alat) = 11.0814 a.u. unit-cell volume = 2184.6142 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 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)= 11.081353 celldm(2)= 1.269782 celldm(3)= 1.354366 celldm(4)= 0.013090 celldm(5)= -0.167973 celldm(6)= -0.318628 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.404589 1.203600 0.000000 ) a(3) = ( -0.227497 -0.057770 1.333872 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.336149 0.185113 ) b(2) = ( 0.000000 0.830841 0.035984 ) b(3) = ( 0.000000 0.000000 0.749697 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 S 6.00 32.06500 S( 1.00) N 5.00 14.00670 N( 1.00) Br 7.00 79.90400 Br( 1.00) V 13.00 50.94150 V( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2498991), wk = 0.0555556 k( 3) = ( 0.0000000 0.2769469 0.0119946), wk = 0.0555556 k( 4) = ( 0.0000000 0.2769469 0.2618936), wk = 0.0555556 k( 5) = ( 0.0000000 0.2769469 -0.2379045), wk = 0.0555556 k( 6) = ( 0.2500000 0.0840372 0.0462782), wk = 0.0555556 k( 7) = ( 0.2500000 0.0840372 0.2961772), wk = 0.0555556 k( 8) = ( 0.2500000 0.0840372 -0.2036209), wk = 0.0555556 k( 9) = ( 0.2500000 0.3609840 0.0582727), wk = 0.0555556 k( 10) = ( 0.2500000 0.3609840 0.3081718), wk = 0.0555556 k( 11) = ( 0.2500000 0.3609840 -0.1916264), wk = 0.0555556 k( 12) = ( 0.2500000 -0.1929097 0.0342836), wk = 0.0555556 k( 13) = ( 0.2500000 -0.1929097 0.2841827), wk = 0.0555556 k( 14) = ( 0.2500000 -0.1929097 -0.2156155), wk = 0.0555556 k( 15) = ( -0.5000000 -0.1680743 -0.0925563), wk = 0.0277778 k( 16) = ( -0.5000000 -0.1680743 0.1573428), wk = 0.0555556 k( 17) = ( -0.5000000 0.1088726 -0.0805617), wk = 0.0555556 k( 18) = ( -0.5000000 0.1088726 0.1693373), wk = 0.0555556 k( 19) = ( -0.5000000 0.1088726 -0.3304608), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 605701 G-vectors FFT dimensions: ( 90, 120, 125) Smooth grid: 104317 G-vectors FFT dimensions: ( 50, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 368, 130) NL pseudopotentials 0.97 Mb ( 184, 344) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.06 Mb ( 8415) G-vector shells 0.06 Mb ( 8356) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.92 Mb ( 368, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.36 Mb ( 344, 2, 130) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 107.99791, renormalised to 108.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 86.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs total energy = -615.13790951 Ry Harris-Foulkes estimate = -617.78511464 Ry estimated scf accuracy < 3.45565793 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 3.9 total cpu time spent up to now is 37.2 secs total energy = -611.13866324 Ry Harris-Foulkes estimate = -621.01964533 Ry estimated scf accuracy < 42.15623012 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.1 total cpu time spent up to now is 53.3 secs total energy = -615.99281349 Ry Harris-Foulkes estimate = -618.55783124 Ry estimated scf accuracy < 10.67130763 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 5.1 total cpu time spent up to now is 68.1 secs total energy = -616.91793476 Ry Harris-Foulkes estimate = -617.19718158 Ry estimated scf accuracy < 1.19465969 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.5 total cpu time spent up to now is 77.9 secs total energy = -616.98792977 Ry Harris-Foulkes estimate = -617.03881191 Ry estimated scf accuracy < 0.37102356 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 1.2 negative rho (up, down): 4.207E-05 0.000E+00 total cpu time spent up to now is 86.7 secs total energy = -616.99083546 Ry Harris-Foulkes estimate = -617.00958898 Ry estimated scf accuracy < 0.11306602 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 4.1 negative rho (up, down): 7.415E-05 0.000E+00 total cpu time spent up to now is 97.3 secs total energy = -616.99858889 Ry Harris-Foulkes estimate = -617.00232969 Ry estimated scf accuracy < 0.01249849 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 4.8 negative rho (up, down): 8.865E-05 0.000E+00 total cpu time spent up to now is 111.5 secs total energy = -617.00100499 Ry Harris-Foulkes estimate = -617.00251027 Ry estimated scf accuracy < 0.00421030 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 2.1 negative rho (up, down): 8.817E-05 0.000E+00 total cpu time spent up to now is 122.3 secs total energy = -617.00169732 Ry Harris-Foulkes estimate = -617.00191062 Ry estimated scf accuracy < 0.00080025 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-07, avg # of iterations = 2.0 negative rho (up, down): 8.549E-05 0.000E+00 total cpu time spent up to now is 132.1 secs total energy = -617.00175806 Ry Harris-Foulkes estimate = -617.00180007 Ry estimated scf accuracy < 0.00014923 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.0 negative rho (up, down): 8.518E-05 0.000E+00 total cpu time spent up to now is 141.8 secs total energy = -617.00177746 Ry Harris-Foulkes estimate = -617.00177887 Ry estimated scf accuracy < 0.00000448 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 4.0 negative rho (up, down): 8.470E-05 0.000E+00 total cpu time spent up to now is 156.8 secs total energy = -617.00178011 Ry Harris-Foulkes estimate = -617.00178052 Ry estimated scf accuracy < 0.00000148 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.0 negative rho (up, down): 8.439E-05 0.000E+00 total cpu time spent up to now is 167.1 secs total energy = -617.00178024 Ry Harris-Foulkes estimate = -617.00178033 Ry estimated scf accuracy < 0.00000063 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 2.0 negative rho (up, down): 8.435E-05 0.000E+00 total cpu time spent up to now is 176.4 secs total energy = -617.00178028 Ry Harris-Foulkes estimate = -617.00178038 Ry estimated scf accuracy < 0.00000037 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 1.7 negative rho (up, down): 8.424E-05 0.000E+00 total cpu time spent up to now is 185.6 secs total energy = -617.00178034 Ry Harris-Foulkes estimate = -617.00178033 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 3.0 negative rho (up, down): 8.420E-05 0.000E+00 total cpu time spent up to now is 197.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13045 PWs) bands (ev): -60.5981 -60.5981 -60.5953 -60.5953 -35.0382 -35.0382 -35.0301 -35.0301 -34.2685 -34.2685 -34.2535 -34.2535 -34.0721 -34.0721 -34.0582 -34.0582 -16.0530 -16.0530 -15.9748 -15.9748 -13.6912 -13.6912 -13.6652 -13.6652 -12.0898 -12.0898 -11.8346 -11.8346 -10.4729 -10.4729 -10.1191 -10.1191 -9.6013 -9.6013 -9.5889 -9.5889 -8.3838 -8.3838 -8.3126 -8.3126 -4.9463 -4.9463 -4.4790 -4.4790 -3.1492 -3.1492 -2.9839 -2.9839 -2.5564 -2.5564 -1.9419 -1.9419 -1.8768 -1.8768 -1.6379 -1.6379 -0.6036 -0.6036 -0.5164 -0.5164 -0.4744 -0.4744 -0.3977 -0.3977 0.0979 0.0979 0.3109 0.3109 0.4286 0.4286 0.7183 0.7183 0.7465 0.7465 1.1774 1.1774 1.1879 1.1879 1.2342 1.2342 1.4291 1.4291 1.5143 1.5143 1.7124 1.7124 1.8822 1.8822 2.2906 2.2906 2.3663 2.3663 2.4201 2.4201 2.6961 2.6961 2.6966 2.6966 2.7760 2.7760 3.0259 3.0259 3.3276 3.3276 3.5625 3.5625 4.0488 4.0488 4.9045 4.9045 4.9933 4.9933 5.5643 5.5643 5.6301 5.6301 6.0644 6.0644 6.4380 6.4380 6.6122 6.6122 6.8920 6.8920 6.8932 6.8932 7.0822 7.0822 7.6532 7.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2499 ( 13047 PWs) bands (ev): -60.5981 -60.5981 -60.5953 -60.5953 -35.0382 -35.0382 -35.0301 -35.0301 -34.2685 -34.2685 -34.2535 -34.2535 -34.0721 -34.0721 -34.0583 -34.0583 -16.0390 -16.0390 -15.9890 -15.9890 -13.7001 -13.7001 -13.6581 -13.6581 -12.0508 -12.0508 -11.8788 -11.8788 -10.4691 -10.4691 -10.1189 -10.1189 -9.6067 -9.6067 -9.5756 -9.5756 -8.3823 -8.3823 -8.3144 -8.3144 -5.0198 -5.0198 -4.3984 -4.3984 -3.1725 -3.1725 -2.9852 -2.9852 -2.3814 -2.3814 -1.9569 -1.9569 -1.8815 -1.8815 -1.8624 -1.8624 -0.7861 -0.7861 -0.4662 -0.4662 -0.3518 -0.3518 -0.0107 -0.0107 0.1059 0.1059 0.3501 0.3501 0.4595 0.4595 0.5280 0.5280 0.7596 0.7596 0.9102 0.9102 1.0205 1.0205 1.2515 1.2515 1.4052 1.4052 1.5554 1.5554 1.8161 1.8161 1.8843 1.8843 2.2346 2.2346 2.3385 2.3385 2.4711 2.4711 2.5832 2.5832 2.6277 2.6277 2.7787 2.7787 3.1681 3.1681 3.3641 3.3641 3.6890 3.6890 3.9880 3.9880 4.9233 4.9233 5.0051 5.0051 5.5727 5.5727 5.6549 5.6549 6.1571 6.1571 6.4251 6.4251 6.5616 6.5616 6.8300 6.8300 6.9447 6.9447 7.1597 7.1597 7.5858 7.5858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2769 0.0120 ( 13052 PWs) bands (ev): -60.5981 -60.5981 -60.5953 -60.5953 -35.0382 -35.0382 -35.0301 -35.0301 -34.2685 -34.2685 -34.2535 -34.2535 -34.0721 -34.0721 -34.0583 -34.0583 -16.0356 -16.0356 -15.9920 -15.9920 -13.6857 -13.6857 -13.6696 -13.6696 -12.0759 -12.0759 -11.8589 -11.8589 -10.4570 -10.4570 -10.1364 -10.1364 -9.6085 -9.6085 -9.5838 -9.5838 -8.3737 -8.3737 -8.3101 -8.3101 -4.9540 -4.9540 -4.4442 -4.4442 -3.1295 -3.1295 -3.0254 -3.0254 -2.3798 -2.3798 -1.9554 -1.9554 -1.8900 -1.8900 -1.7875 -1.7875 -0.6132 -0.6132 -0.5471 -0.5471 -0.3901 -0.3901 -0.1977 -0.1977 0.1102 0.1102 0.2533 0.2533 0.4463 0.4463 0.4684 0.4684 0.7193 0.7193 1.0445 1.0445 1.1624 1.1624 1.2848 1.2848 1.3540 1.3540 1.4250 1.4250 1.7817 1.7817 1.8898 1.8898 2.1741 2.1741 2.3402 2.3402 2.4490 2.4490 2.6638 2.6638 2.7408 2.7408 2.7998 2.7998 3.0714 3.0714 3.2722 3.2722 3.7081 3.7081 4.1824 4.1824 4.8737 4.8737 5.1003 5.1003 5.6044 5.6044 5.6467 5.6467 6.0241 6.0241 6.4372 6.4372 6.6124 6.6124 6.8588 6.8588 7.0333 7.0333 7.1895 7.1895 7.5664 7.5664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2769 0.2619 ( 13047 PWs) bands (ev): -60.5981 -60.5981 -60.5953 -60.5953 -35.0382 -35.0382 -35.0301 -35.0301 -34.2685 -34.2685 -34.2535 -34.2535 -34.0721 -34.0721 -34.0583 -34.0583 -16.0443 -16.0443 -15.9819 -15.9819 -13.6970 -13.6970 -13.6631 -13.6631 -12.0778 -12.0778 -11.8545 -11.8545 -10.4562 -10.4562 -10.1358 -10.1358 -9.6073 -9.6073 -9.5777 -9.5777 -8.3797 -8.3797 -8.3144 -8.3144 -4.9402 -4.9402 -4.4240 -4.4240 -3.2008 -3.2008 -2.9653 -2.9653 -2.5769 -2.5769 -1.9425 -1.9425 -1.7901 -1.7901 -1.6627 -1.6627 -0.7721 -0.7721 -0.5637 -0.5637 -0.2181 -0.2181 -0.1667 -0.1667 0.1684 0.1684 0.2820 0.2820 0.5034 0.5034 0.6171 0.6171 0.7239 0.7239 0.9060 0.9060 1.0912 1.0912 1.2306 1.2306 1.3435 1.3435 1.3701 1.3701 1.5718 1.5718 1.9343 1.9343 2.0904 2.0904 2.3165 2.3165 2.3774 2.3774 2.5543 2.5543 2.6488 2.6488 2.8769 2.8769 3.2097 3.2097 3.3521 3.3521 3.8529 3.8529 4.1300 4.1300 4.9393 4.9393 5.0716 5.0716 5.5476 5.5476 5.6440 5.6440 6.1472 6.1472 6.5251 6.5251 6.6046 6.6046 6.7761 6.7761 7.0764 7.0764 7.2140 7.2140 7.6737 7.6737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2769-0.2379 ( 13059 PWs) bands (ev): -60.5981 -60.5981 -60.5953 -60.5953 -35.0382 -35.0382 -35.0301 -35.0301 -34.2685 -34.2685 -34.2535 -34.2535 -34.0721 -34.0721 -34.0583 -34.0583 -16.0305 -16.0305 -15.9964 -15.9964 -13.6990 -13.6990 -13.6596 -13.6596 -12.0549 -12.0549 -11.8815 -11.8815 -10.4543 -10.4543 -10.1357 -10.1357 -9.5954 -9.5954 -9.5902 -9.5902 -8.3761 -8.3761 -8.3126 -8.3126 -4.9825 -4.9825 -4.3974 -4.3974 -3.1789 -3.1789 -2.9911 -2.9911 -2.3875 -2.3875 -2.0053 -2.0053 -1.8688 -1.8688 -1.7615 -1.7615 -0.7690 -0.7690 -0.5085 -0.5085 -0.2191 -0.2191 -0.0475 -0.0475 0.1803 0.1803 0.3076 0.3076 0.3993 0.3993 0.4960 0.4960 0.7719 0.7719 0.9439 0.9439 1.0037 1.0037 1.1909 1.1909 1.2794 1.2794 1.3960 1.3960 1.6840 1.6840 1.9311 1.9311 2.0969 2.0969 2.3224 2.3224 2.3837 2.3837 2.5745 2.5745 2.6887 2.6887 2.8586 2.8586 3.1942 3.1942 3.3508 3.3508 3.8888 3.8888 4.1367 4.1367 4.9551 4.9551 5.0622 5.0622 5.5698 5.5698 5.6701 5.6701 6.1222 6.1222 6.5148 6.5148 6.5886 6.5886 6.8070 6.8070 7.0795 7.0795 7.1715 7.1715 7.5810 7.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0840 0.0463 ( 13017 PWs) bands (ev): -60.5980 -60.5980 -60.5954 -60.5954 -35.0376 -35.0376 -35.0306 -35.0306 -34.2680 -34.2680 -34.2540 -34.2540 -34.0713 -34.0713 -34.0591 -34.0591 -16.0420 -16.0420 -15.9726 -15.9726 -13.7100 -13.7100 -13.6804 -13.6804 -12.0549 -12.0549 -11.8424 -11.8424 -10.4697 -10.4697 -10.0917 -10.0917 -9.6470 -9.6470 -9.6156 -9.6156 -8.3724 -8.3724 -8.3114 -8.3114 -4.9737 -4.9737 -4.4211 -4.4211 -3.1688 -3.1688 -2.9581 -2.9581 -2.5046 -2.5046 -2.0133 -2.0133 -1.9755 -1.9755 -1.5246 -1.5246 -0.8676 -0.8676 -0.5070 -0.5070 -0.2551 -0.2551 -0.1226 -0.1226 0.0738 0.0738 0.2092 0.2092 0.6091 0.6091 0.6938 0.6938 0.7466 0.7466 0.9926 0.9926 1.0616 1.0616 1.2050 1.2050 1.4340 1.4340 1.5963 1.5963 1.7145 1.7145 1.9054 1.9054 2.1668 2.1668 2.3397 2.3397 2.4582 2.4582 2.6816 2.6816 2.7465 2.7465 2.9412 2.9412 3.0222 3.0222 3.2165 3.2165 3.5701 3.5701 4.0826 4.0826 4.8841 4.8841 5.0104 5.0104 5.5747 5.5747 5.6312 5.6312 6.0282 6.0282 6.4101 6.4101 6.6531 6.6531 6.7833 6.7833 6.9717 6.9717 7.0886 7.0886 7.6658 7.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0840 0.2962 ( 13047 PWs) bands (ev): -60.5980 -60.5980 -60.5954 -60.5954 -35.0376 -35.0376 -35.0307 -35.0307 -34.2680 -34.2680 -34.2540 -34.2540 -34.0713 -34.0713 -34.0591 -34.0591 -16.0275 -16.0275 -15.9873 -15.9873 -13.7197 -13.7197 -13.6709 -13.6709 -12.0222 -12.0222 -11.8808 -11.8808 -10.4700 -10.4700 -10.0920 -10.0920 -9.6477 -9.6477 -9.6041 -9.6041 -8.3741 -8.3741 -8.3090 -8.3090 -5.0284 -5.0284 -4.3692 -4.3692 -3.1647 -3.1647 -2.9689 -2.9689 -2.3542 -2.3542 -1.9735 -1.9735 -1.9518 -1.9518 -1.8330 -1.8330 -0.6840 -0.6840 -0.4163 -0.4163 -0.2944 -0.2944 -0.0441 -0.0441 0.0152 0.0152 0.2222 0.2222 0.4133 0.4133 0.5116 0.5116 0.7625 0.7625 0.9468 0.9468 1.1479 1.1479 1.2723 1.2723 1.4034 1.4034 1.5102 1.5102 1.7523 1.7523 1.9035 1.9035 2.2251 2.2251 2.3264 2.3264 2.4556 2.4556 2.5791 2.5791 2.7271 2.7271 2.9350 2.9350 3.1033 3.1033 3.3202 3.3202 3.7126 3.7126 4.0233 4.0233 4.8609 4.8609 5.0500 5.0500 5.5772 5.5772 5.6716 5.6716 6.1016 6.1016 6.3972 6.3972 6.5706 6.5706 6.7687 6.7687 6.9288 6.9288 7.1559 7.1559 7.5980 7.5980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0840-0.2036 ( 13049 PWs) bands (ev): -60.5980 -60.5980 -60.5954 -60.5954 -35.0376 -35.0376 -35.0307 -35.0307 -34.2680 -34.2680 -34.2540 -34.2540 -34.0713 -34.0713 -34.0591 -34.0591 -16.0313 -16.0313 -15.9838 -15.9838 -13.7069 -13.7069 -13.6805 -13.6805 -12.0513 -12.0513 -11.8543 -11.8543 -10.4700 -10.4700 -10.0923 -10.0923 -9.6521 -9.6521 -9.6041 -9.6041 -8.3787 -8.3787 -8.3006 -8.3006 -4.9892 -4.9892 -4.4196 -4.4196 -3.1113 -3.1113 -3.0064 -3.0064 -2.3337 -2.3337 -2.0306 -2.0306 -1.9313 -1.9313 -1.7851 -1.7851 -0.6021 -0.6021 -0.5335 -0.5335 -0.3227 -0.3227 -0.1823 -0.1823 0.0461 0.0461 0.2096 0.2096 0.4480 0.4480 0.5552 0.5552 0.8572 0.8572 0.9693 0.9693 1.0518 1.0518 1.2456 1.2456 1.3843 1.3843 1.5155 1.5155 1.7498 1.7498 1.9291 1.9291 2.2023 2.2023 2.3758 2.3758 2.4954 2.4954 2.6039 2.6039 2.7763 2.7763 2.9314 2.9314 3.1661 3.1661 3.2552 3.2552 3.6612 3.6612 4.0670 4.0670 4.9129 4.9129 4.9875 4.9875 5.5797 5.5797 5.6597 5.6597 6.0443 6.0443 6.4142 6.4142 6.5510 6.5510 6.7196 6.7196 7.0252 7.0252 7.1550 7.1550 7.5665 7.5665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3610 0.0583 ( 13026 PWs) bands (ev): -60.5980 -60.5980 -60.5954 -60.5954 -35.0376 -35.0376 -35.0307 -35.0307 -34.2680 -34.2680 -34.2540 -34.2540 -34.0713 -34.0713 -34.0591 -34.0591 -16.0245 -16.0245 -15.9900 -15.9900 -13.7119 -13.7119 -13.6768 -13.6768 -12.0369 -12.0369 -11.8691 -11.8691 -10.4590 -10.4590 -10.1063 -10.1063 -9.6535 -9.6535 -9.6097 -9.6097 -8.3648 -8.3648 -8.3067 -8.3067 -4.9830 -4.9830 -4.3931 -4.3931 -3.1540 -3.1540 -2.9847 -2.9847 -2.3080 -2.3080 -2.0939 -2.0939 -1.8973 -1.8973 -1.7699 -1.7699 -0.7820 -0.7820 -0.5176 -0.5176 -0.1282 -0.1282 -0.0429 -0.0429 0.1620 0.1620 0.1827 0.1827 0.4058 0.4058 0.4720 0.4720 0.8091 0.8091 0.9215 0.9215 1.0879 1.0879 1.2369 1.2369 1.3128 1.3128 1.5571 1.5571 1.8412 1.8412 1.8884 1.8884 2.1620 2.1620 2.2535 2.2535 2.4436 2.4436 2.6200 2.6200 2.6931 2.6931 2.9162 2.9162 3.0487 3.0487 3.1873 3.1873 3.7326 3.7326 4.2284 4.2284 4.8652 4.8652 5.0819 5.0819 5.6058 5.6058 5.6642 5.6642 6.0099 6.0099 6.4981 6.4981 6.5289 6.5289 6.7049 6.7049 7.1502 7.1502 7.2133 7.2133 7.5930 7.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3610 0.3082 ( 13039 PWs) bands (ev): -60.5980 -60.5980 -60.5954 -60.5954 -35.0376 -35.0376 -35.0307 -35.0307 -34.2680 -34.2680 -34.2540 -34.2540 -34.0713 -34.0713 -34.0591 -34.0591 -16.0357 -16.0357 -15.9775 -15.9775 -13.7175 -13.7175 -13.6744 -13.6744 -12.0502 -12.0502 -11.8546 -11.8546 -10.4608 -10.4608 -10.1067 -10.1067 -9.6441 -9.6441 -9.6098 -9.6098 -8.3714 -8.3714 -8.3085 -8.3085 -4.9558 -4.9558 -4.3972 -4.3972 -3.1912 -3.1912 -2.9501 -2.9501 -2.5605 -2.5605 -1.9594 -1.9594 -1.8496 -1.8496 -1.6279 -1.6279 -0.6897 -0.6897 -0.5477 -0.5477 -0.2428 -0.2428 -0.0429 -0.0429 0.0958 0.0958 0.1944 0.1944 0.4041 0.4041 0.6562 0.6562 0.7475 0.7475 0.9556 0.9556 1.0696 1.0696 1.1465 1.1465 1.2830 1.2830 1.5437 1.5437 1.6099 1.6099 1.8874 1.8874 2.1270 2.1270 2.2953 2.2953 2.4335 2.4335 2.5732 2.5732 2.6970 2.6970 2.9312 2.9312 3.1037 3.1037 3.2793 3.2793 3.9239 3.9239 4.1421 4.1421 4.8722 4.8722 5.1067 5.1067 5.5556 5.5556 5.6548 5.6548 6.0902 6.0902 6.4499 6.4499 6.5806 6.5806 6.7215 6.7215 7.1486 7.1486 7.2514 7.2514 7.6891 7.6891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3610-0.1916 ( 13056 PWs) bands (ev): -60.5980 -60.5980 -60.5954 -60.5954 -35.0376 -35.0376 -35.0307 -35.0307 -34.2680 -34.2680 -34.2540 -34.2540 -34.0713 -34.0713 -34.0591 -34.0591 -16.0255 -16.0255 -15.9888 -15.9888 -13.7008 -13.7008 -13.6863 -13.6863 -12.0579 -12.0579 -11.8528 -11.8528 -10.4596 -10.4596 -10.1078 -10.1078 -9.6346 -9.6346 -9.6227 -9.6227 -8.3740 -8.3740 -8.2976 -8.2976 -4.9636 -4.9636 -4.4124 -4.4124 -3.1155 -3.1155 -3.0088 -3.0088 -2.4085 -2.4085 -1.9578 -1.9578 -1.8310 -1.8310 -1.8002 -1.8002 -0.6671 -0.6671 -0.5195 -0.5195 -0.3620 -0.3620 -0.1449 -0.1449 0.1246 0.1246 0.2244 0.2244 0.4401 0.4401 0.5431 0.5431 0.7534 0.7534 0.9220 0.9220 1.1564 1.1564 1.2035 1.2035 1.3175 1.3175 1.4503 1.4503 1.7041 1.7041 1.9163 1.9163 2.1368 2.1368 2.3305 2.3305 2.4100 2.4100 2.5612 2.5612 2.7891 2.7891 2.9329 2.9329 3.1565 3.1565 3.2052 3.2052 3.8418 3.8418 4.2282 4.2282 4.9636 4.9636 5.0077 5.0077 5.5692 5.5692 5.6701 5.6701 6.0325 6.0325 6.4853 6.4853 6.6470 6.6470 6.6894 6.6894 7.1475 7.1475 7.1630 7.1630 7.5540 7.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1929 0.0343 ( 13052 PWs) bands (ev): -60.5980 -60.5980 -60.5954 -60.5954 -35.0376 -35.0376 -35.0307 -35.0307 -34.2680 -34.2680 -34.2540 -34.2540 -34.0713 -34.0713 -34.0591 -34.0591 -16.0329 -16.0329 -15.9823 -15.9823 -13.7128 -13.7128 -13.6746 -13.6746 -12.0386 -12.0386 -11.8632 -11.8632 -10.4672 -10.4672 -10.0965 -10.0965 -9.6582 -9.6582 -9.6136 -9.6136 -8.3651 -8.3651 -8.3016 -8.3016 -5.0113 -5.0113 -4.3865 -4.3865 -3.1430 -3.1430 -2.9795 -2.9795 -2.3804 -2.3804 -2.0442 -2.0442 -1.8745 -1.8745 -1.7697 -1.7697 -0.8160 -0.8160 -0.5866 -0.5866 -0.1770 -0.1770 -0.0097 -0.0097 0.1567 0.1567 0.3501 0.3501 0.4376 0.4376 0.4755 0.4755 0.8543 0.8543 0.9584 0.9584 1.1488 1.1488 1.2169 1.2169 1.3156 1.3156 1.5644 1.5644 1.7722 1.7722 1.9607 1.9607 2.1061 2.1061 2.2316 2.2316 2.4459 2.4459 2.6426 2.6426 2.7069 2.7069 2.8411 2.8411 2.9984 2.9984 3.1556 3.1556 3.6906 3.6906 4.1707 4.1707 4.8853 4.8853 4.9887 4.9887 5.6087 5.6087 5.6842 5.6842 5.9819 5.9819 6.4153 6.4153 6.5942 6.5942 6.8819 6.8819 7.0743 7.0743 7.2185 7.2185 7.6120 7.6120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1929 0.2842 ( 13071 PWs) bands (ev): -60.5981 -60.5981 -60.5954 -60.5954 -35.0376 -35.0376 -35.0307 -35.0307 -34.2680 -34.2680 -34.2540 -34.2540 -34.0713 -34.0713 -34.0591 -34.0591 -16.0294 -16.0294 -15.9853 -15.9853 -13.7183 -13.7183 -13.6710 -13.6710 -12.0262 -12.0262 -11.8775 -11.8775 -10.4688 -10.4688 -10.0975 -10.0975 -9.6349 -9.6349 -9.6261 -9.6261 -8.3678 -8.3678 -8.3027 -8.3027 -5.0206 -5.0206 -4.3659 -4.3659 -3.1670 -3.1670 -2.9647 -2.9647 -2.3745 -2.3745 -1.9963 -1.9963 -1.9050 -1.9050 -1.8348 -1.8348 -0.6704 -0.6704 -0.5088 -0.5088 -0.2014 -0.2014 -0.0037 -0.0037 0.1651 0.1651 0.2809 0.2809 0.4339 0.4339 0.4909 0.4909 0.7387 0.7387 0.8824 0.8824 1.1354 1.1354 1.2054 1.2054 1.3543 1.3543 1.4479 1.4479 1.7222 1.7222 1.8877 1.8877 2.1778 2.1778 2.2450 2.2450 2.4486 2.4486 2.5869 2.5869 2.6952 2.6952 2.8845 2.8845 3.0589 3.0589 3.2181 3.2181 3.8318 3.8318 4.1179 4.1179 4.8916 4.8916 5.0338 5.0338 5.6006 5.6006 5.6757 5.6757 6.1013 6.1013 6.4450 6.4450 6.5632 6.5632 6.9303 6.9303 7.0000 7.0000 7.1855 7.1855 7.6152 7.6152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1929-0.2156 ( 13039 PWs) bands (ev): -60.5980 -60.5980 -60.5954 -60.5954 -35.0376 -35.0376 -35.0307 -35.0307 -34.2680 -34.2680 -34.2540 -34.2540 -34.0713 -34.0713 -34.0591 -34.0591 -16.0435 -16.0435 -15.9707 -15.9707 -13.7072 -13.7072 -13.6801 -13.6801 -12.0747 -12.0747 -11.8283 -11.8283 -10.4694 -10.4694 -10.0979 -10.0979 -9.6580 -9.6580 -9.6071 -9.6071 -8.3762 -8.3762 -8.2962 -8.2962 -4.9412 -4.9412 -4.4429 -4.4429 -3.1357 -3.1357 -2.9698 -2.9698 -2.5670 -2.5670 -1.9567 -1.9567 -1.8822 -1.8822 -1.5747 -1.5747 -0.7587 -0.7587 -0.5901 -0.5901 -0.3220 -0.3220 -0.1551 -0.1551 0.1597 0.1597 0.3253 0.3253 0.4627 0.4627 0.6854 0.6854 0.8323 0.8323 0.9991 0.9991 1.0562 1.0562 1.1607 1.1607 1.2880 1.2880 1.5943 1.5943 1.6550 1.6550 1.7700 1.7700 2.1546 2.1546 2.2959 2.2959 2.4447 2.4447 2.5996 2.5996 2.7281 2.7281 2.9147 2.9147 3.0960 3.0960 3.2005 3.2005 3.7242 3.7242 4.2009 4.2009 4.9076 4.9076 4.9878 4.9878 5.5673 5.5673 5.6450 5.6450 6.0462 6.0462 6.4784 6.4784 6.5923 6.5923 6.8997 6.8997 7.0037 7.0037 7.1983 7.1983 7.6983 7.6983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1681-0.0926 ( 13022 PWs) bands (ev): -60.5980 -60.5980 -60.5955 -60.5955 -35.0370 -35.0370 -35.0313 -35.0313 -34.2675 -34.2675 -34.2546 -34.2546 -34.0703 -34.0703 -34.0600 -34.0600 -16.0304 -16.0304 -15.9708 -15.9708 -13.7372 -13.7372 -13.6865 -13.6865 -12.0171 -12.0171 -11.8533 -11.8533 -10.4660 -10.4660 -10.0631 -10.0631 -9.6736 -9.6736 -9.6627 -9.6627 -8.3604 -8.3604 -8.3113 -8.3113 -4.9913 -4.9913 -4.3817 -4.3817 -3.1742 -3.1742 -2.9399 -2.9399 -2.4497 -2.4497 -2.0745 -2.0745 -1.9908 -1.9908 -1.6113 -1.6113 -0.5740 -0.5740 -0.5107 -0.5107 -0.4115 -0.4115 -0.0773 -0.0773 0.1636 0.1636 0.2620 0.2620 0.5699 0.5699 0.6687 0.6687 0.7735 0.7735 0.9305 0.9305 1.1525 1.1525 1.1549 1.1549 1.3596 1.3596 1.3818 1.3818 1.6944 1.6944 1.9086 1.9086 2.2121 2.2121 2.2467 2.2467 2.5753 2.5753 2.6277 2.6277 2.7974 2.7974 2.9891 2.9891 3.1575 3.1575 3.2360 3.2360 3.6117 3.6117 4.0102 4.0102 4.8965 4.8965 4.9973 4.9973 5.5807 5.5807 5.6609 5.6609 6.0018 6.0018 6.3993 6.3993 6.6888 6.6888 6.7280 6.7280 7.0096 7.0096 7.0606 7.0606 7.7156 7.7156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1681 0.1573 ( 13025 PWs) bands (ev): -60.5980 -60.5980 -60.5955 -60.5955 -35.0370 -35.0370 -35.0313 -35.0313 -34.2676 -34.2676 -34.2546 -34.2546 -34.0703 -34.0703 -34.0600 -34.0600 -16.0191 -16.0191 -15.9827 -15.9827 -13.7232 -13.7232 -13.6967 -13.6967 -12.0237 -12.0237 -11.8544 -11.8544 -10.4703 -10.4703 -10.0647 -10.0647 -9.6737 -9.6737 -9.6541 -9.6541 -8.3710 -8.3710 -8.2943 -8.2943 -4.9991 -4.9991 -4.3855 -4.3855 -3.1140 -3.1140 -2.9857 -2.9857 -2.3048 -2.3048 -2.0219 -2.0219 -1.9743 -1.9743 -1.7755 -1.7755 -0.6701 -0.6701 -0.5712 -0.5712 -0.2718 -0.2718 -0.1047 -0.1047 0.0987 0.0987 0.1778 0.1778 0.3699 0.3699 0.5666 0.5666 0.8444 0.8444 1.0119 1.0119 1.0981 1.0981 1.2589 1.2589 1.3478 1.3478 1.6001 1.6001 1.6840 1.6840 1.9556 1.9556 2.0862 2.0862 2.2464 2.2464 2.5785 2.5785 2.7425 2.7425 2.8300 2.8300 2.9577 2.9577 3.1572 3.1572 3.2312 3.2312 3.6981 3.6981 4.0113 4.0113 4.8656 4.8656 5.0384 5.0384 5.5858 5.5858 5.6645 5.6645 6.0001 6.0001 6.3932 6.3932 6.5834 6.5834 6.6980 6.6980 7.0043 7.0043 7.0987 7.0987 7.6312 7.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1089-0.0806 ( 13014 PWs) bands (ev): -60.5980 -60.5980 -60.5955 -60.5955 -35.0370 -35.0370 -35.0313 -35.0313 -34.2676 -34.2676 -34.2546 -34.2546 -34.0703 -34.0703 -34.0600 -34.0600 -16.0224 -16.0224 -15.9796 -15.9796 -13.7359 -13.7359 -13.6848 -13.6848 -11.9962 -11.9962 -11.8764 -11.8764 -10.4702 -10.4702 -10.0626 -10.0626 -9.6855 -9.6855 -9.6605 -9.6605 -8.3548 -8.3548 -8.2996 -8.2996 -5.0349 -5.0349 -4.3485 -4.3485 -3.1533 -3.1533 -2.9517 -2.9517 -2.3090 -2.3090 -2.0744 -2.0744 -1.9238 -1.9238 -1.8924 -1.8924 -0.5221 -0.5221 -0.4404 -0.4404 -0.3631 -0.3631 0.1259 0.1259 0.1969 0.1969 0.2891 0.2891 0.3793 0.3793 0.5117 0.5117 0.8304 0.8304 0.8563 0.8563 1.0666 1.0666 1.2008 1.2008 1.3414 1.3414 1.5187 1.5187 1.6931 1.6931 1.9707 1.9707 2.0731 2.0731 2.2643 2.2643 2.4955 2.4955 2.6440 2.6440 2.7431 2.7431 2.9111 2.9111 2.9562 2.9562 3.2481 3.2481 3.7053 3.7053 4.1459 4.1459 4.8851 4.8851 4.9316 4.9316 5.6148 5.6148 5.7155 5.7155 5.9910 5.9910 6.4541 6.4541 6.5472 6.5472 6.7140 6.7140 7.1850 7.1850 7.2522 7.2522 7.5954 7.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1089 0.1693 ( 13026 PWs) bands (ev): -60.5980 -60.5980 -60.5955 -60.5955 -35.0370 -35.0370 -35.0313 -35.0313 -34.2676 -34.2676 -34.2546 -34.2546 -34.0703 -34.0703 -34.0600 -34.0600 -16.0351 -16.0351 -15.9661 -15.9661 -13.7230 -13.7230 -13.6964 -13.6964 -12.0472 -12.0472 -11.8273 -11.8273 -10.4749 -10.4749 -10.0640 -10.0640 -9.6881 -9.6881 -9.6505 -9.6505 -8.3680 -8.3680 -8.2903 -8.2903 -4.9594 -4.9594 -4.4106 -4.4106 -3.1332 -3.1332 -2.9545 -2.9545 -2.5408 -2.5408 -1.9921 -1.9921 -1.9317 -1.9317 -1.5090 -1.5090 -0.7694 -0.7694 -0.6419 -0.6419 -0.2504 -0.2504 -0.0337 -0.0337 0.1698 0.1698 0.2906 0.2906 0.3799 0.3799 0.6913 0.6913 0.8213 0.8213 0.9632 0.9632 1.0553 1.0553 1.1233 1.1233 1.3728 1.3728 1.5498 1.5498 1.6966 1.6966 1.8961 1.8961 2.0868 2.0868 2.1879 2.1879 2.5120 2.5120 2.7089 2.7089 2.7596 2.7596 2.8731 2.8731 3.0416 3.0416 3.1988 3.1988 3.7815 3.7815 4.1341 4.1341 4.8475 4.8475 4.9930 4.9930 5.5966 5.5966 5.6526 5.6526 6.0144 6.0144 6.4502 6.4502 6.5450 6.5450 6.8165 6.8165 7.0747 7.0747 7.2592 7.2592 7.6900 7.6900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1089-0.3305 ( 13045 PWs) bands (ev): -60.5980 -60.5980 -60.5955 -60.5955 -35.0370 -35.0370 -35.0313 -35.0313 -34.2676 -34.2676 -34.2546 -34.2546 -34.0703 -34.0703 -34.0600 -34.0600 -16.0243 -16.0243 -15.9775 -15.9775 -13.7270 -13.7270 -13.6910 -13.6910 -12.0287 -12.0287 -11.8486 -11.8486 -10.4751 -10.4751 -10.0636 -10.0636 -9.6814 -9.6814 -9.6565 -9.6565 -8.3660 -8.3660 -8.2880 -8.2880 -5.0022 -5.0022 -4.3794 -4.3794 -3.1076 -3.1076 -2.9817 -2.9817 -2.3697 -2.3697 -2.0170 -2.0170 -1.9220 -1.9220 -1.7547 -1.7547 -0.6867 -0.6867 -0.6145 -0.6145 -0.2294 -0.2294 0.0093 0.0093 0.1778 0.1778 0.2613 0.2613 0.3593 0.3593 0.4979 0.4979 0.8448 0.8448 0.8727 0.8727 1.0763 1.0763 1.2547 1.2547 1.4516 1.4516 1.5425 1.5425 1.7795 1.7795 1.8855 1.8855 2.0402 2.0402 2.2321 2.2321 2.5242 2.5242 2.6609 2.6609 2.7608 2.7608 2.8414 2.8414 3.0540 3.0540 3.1796 3.1796 3.7612 3.7612 4.1553 4.1553 4.8831 4.8831 4.9854 4.9854 5.6103 5.6103 5.6786 5.6786 6.0147 6.0147 6.4627 6.4627 6.5868 6.5868 6.7930 6.7930 7.0589 7.0589 7.1794 7.1794 7.6104 7.6104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.5381 ev ! total energy = -617.00178034 Ry Harris-Foulkes estimate = -617.00178035 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -432.00772768 Ry hartree contribution = 252.42972754 Ry xc contribution = -130.02370587 Ry ewald contribution = -307.40007434 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file VS2Br2N3.save init_run : 5.00s CPU 6.13s WALL ( 1 calls) electrons : 181.45s CPU 187.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 3.47s WALL ( 1 calls) potinit : 0.29s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 148.98s CPU 150.74s WALL ( 16 calls) sum_band : 26.66s CPU 28.97s WALL ( 16 calls) v_of_rho : 0.34s CPU 0.36s WALL ( 17 calls) v_h : 0.03s CPU 0.03s WALL ( 17 calls) v_xc : 0.30s CPU 0.33s WALL ( 17 calls) newd : 5.30s CPU 7.66s WALL ( 17 calls) mix_rho : 0.24s CPU 0.25s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 627 calls) cegterg : 144.44s CPU 145.91s WALL ( 304 calls) Called by sum_band: sum_band:bec : 2.62s CPU 2.59s WALL ( 304 calls) addusdens : 4.23s CPU 6.28s WALL ( 16 calls) Called by *egterg: h_psi : 88.36s CPU 89.69s WALL ( 1223 calls) s_psi : 9.13s CPU 9.11s WALL ( 1223 calls) g_psi : 0.13s CPU 0.14s WALL ( 900 calls) cdiaghg : 32.79s CPU 32.82s WALL ( 1204 calls) cegterg:over : 6.53s CPU 6.55s WALL ( 900 calls) cegterg:upda : 4.44s CPU 4.49s WALL ( 900 calls) cegterg:last : 1.87s CPU 1.85s WALL ( 304 calls) cdiaghg:chol : 1.51s CPU 1.54s WALL ( 1204 calls) cdiaghg:inve : 1.11s CPU 1.11s WALL ( 1204 calls) cdiaghg:para : 2.39s CPU 2.36s WALL ( 2408 calls) Called by h_psi: h_psi:vloc : 71.37s CPU 72.81s WALL ( 1223 calls) h_psi:vnl : 16.64s CPU 16.57s WALL ( 1223 calls) add_vuspsi : 8.27s CPU 8.21s WALL ( 1223 calls) General routines calbec : 11.58s CPU 11.60s WALL ( 1527 calls) fft : 0.87s CPU 0.90s WALL ( 511 calls) ffts : 0.04s CPU 0.05s WALL ( 132 calls) fftw : 78.86s CPU 80.43s WALL ( 486372 calls) interpolate : 0.27s CPU 0.27s WALL ( 132 calls) Parallel routines fft_scatter : 51.70s CPU 52.86s WALL ( 487015 calls) PWSCF : 3m14.95s CPU 3m25.28s WALL This run was terminated on: 4:18:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=