Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:44:12 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 52 34 9 2832 1484 213 Max 53 35 10 2835 1502 218 Sum 3779 2469 679 204031 107469 15505 bravais-lattice index = 14 lattice parameter (alat) = 11.7503 a.u. unit-cell volume = 2635.9236 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 11.750316 celldm(2)= 1.244934 celldm(3)= 1.305082 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.244934 0.000000 ) a(3) = ( 0.000000 0.000000 1.305082 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.803255 -0.000000 ) b(3) = ( 0.000000 0.000000 0.766235 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.6224670 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.6224670 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.2554118), wk = 0.0555556 k( 3) = ( 0.0000000 0.2677518 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2677518 0.2554118), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2554118), wk = 0.1111111 k( 7) = ( 0.2500000 0.2677518 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2677518 0.2554118), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2554118), wk = 0.0555556 k( 11) = ( -0.5000000 0.2677518 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2677518 0.2554118), wk = 0.0555556 k( 13) = ( 0.0000000 0.2677518 -0.2554118), wk = 0.0555556 k( 14) = ( -0.2500000 0.2677518 -0.2554118), wk = 0.1111111 k( 15) = ( 0.5000000 0.2677518 -0.2554118), 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) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 204031 G-vectors FFT dimensions: ( 64, 80, 81) Smooth grid: 107469 G-vectors FFT dimensions: ( 54, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 400, 164) NL pseudopotentials 1.66 Mb ( 200, 544) Each V/rho on FFT grid 0.16 Mb ( 10240) Each G-vector array 0.02 Mb ( 2834) G-vector shells 0.01 Mb ( 1443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.00 Mb ( 400, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.72 Mb ( 544, 2, 164) Arrays for rho mixing 1.25 Mb ( 10240, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.96797, renormalised to 136.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 62.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 5.7 total cpu time spent up to now is 46.2 secs total energy = -1345.84049446 Ry Harris-Foulkes estimate = -1345.91859506 Ry estimated scf accuracy < 0.17159549 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 2.9 total cpu time spent up to now is 65.0 secs total energy = -1345.84613261 Ry Harris-Foulkes estimate = -1345.93534044 Ry estimated scf accuracy < 0.16626562 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 80.2 secs total energy = -1345.89009030 Ry Harris-Foulkes estimate = -1345.89278917 Ry estimated scf accuracy < 0.00876550 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-06, avg # of iterations = 3.9 total cpu time spent up to now is 100.2 secs total energy = -1345.89206459 Ry Harris-Foulkes estimate = -1345.89234447 Ry estimated scf accuracy < 0.00059920 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 4.3 total cpu time spent up to now is 117.1 secs total energy = -1345.89213826 Ry Harris-Foulkes estimate = -1345.89215596 Ry estimated scf accuracy < 0.00004136 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 136.9 secs total energy = -1345.89215102 Ry Harris-Foulkes estimate = -1345.89215158 Ry estimated scf accuracy < 0.00000164 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 155.0 secs total energy = -1345.89215108 Ry Harris-Foulkes estimate = -1345.89215177 Ry estimated scf accuracy < 0.00000156 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.7 total cpu time spent up to now is 169.7 secs total energy = -1345.89215147 Ry Harris-Foulkes estimate = -1345.89215155 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 2.4 total cpu time spent up to now is 183.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13463 PWs) bands (ev): -4.4874 -4.4874 -3.4190 -3.4190 -3.2902 -3.2902 -2.8473 -2.8473 -2.3195 -2.3195 -1.7991 -1.7991 -1.5214 -1.5214 -1.4957 -1.4957 -0.4630 -0.4630 -0.4452 -0.4452 -0.4370 -0.4370 -0.4344 -0.4344 -0.4143 -0.4143 -0.3942 -0.3942 -0.3923 -0.3923 -0.3736 -0.3736 -0.3648 -0.3648 -0.3592 -0.3592 -0.3489 -0.3489 -0.3291 -0.3291 -0.2967 -0.2967 -0.2197 -0.2197 -0.2183 -0.2183 -0.1752 -0.1752 -0.1425 -0.1425 -0.1229 -0.1229 -0.1165 -0.1165 -0.0702 -0.0702 -0.0580 -0.0580 -0.0502 -0.0502 -0.0443 -0.0443 -0.0145 -0.0145 0.0069 0.0069 0.0161 0.0161 0.0186 0.0186 0.0255 0.0255 0.0269 0.0269 0.0382 0.0382 0.0761 0.0761 0.0855 0.0855 0.0938 0.0938 0.1238 0.1238 0.1406 0.1406 0.1417 0.1417 0.1803 0.1803 0.2703 0.2703 0.3155 0.3155 0.5944 0.5944 1.5539 1.5539 1.5952 1.5952 1.9615 1.9615 2.4619 2.4619 2.9764 2.9764 3.4198 3.4198 3.5943 3.5943 3.7450 3.7450 3.7994 3.7994 3.9162 3.9162 4.0487 4.0487 4.6383 4.6383 4.9874 4.9874 5.1256 5.1256 5.2785 5.2785 5.6042 5.6042 5.6495 5.6495 6.0743 6.0743 6.2688 6.2688 6.4133 6.4133 7.5839 7.5839 8.4002 8.4002 8.6416 8.6416 8.7979 8.7979 8.9977 8.9977 9.5648 9.5648 9.6265 9.6265 9.6411 9.6411 9.9235 9.9235 9.9545 9.9545 10.0926 10.0926 10.3670 10.3670 10.5232 10.5232 10.7792 10.7792 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2554 ( 13447 PWs) bands (ev): -4.2904 -4.2904 -3.7576 -3.7576 -3.2926 -3.2926 -3.0091 -3.0091 -1.9371 -1.9371 -1.7265 -1.7265 -1.5980 -1.5980 -1.5874 -1.5874 -0.4494 -0.4494 -0.4379 -0.4379 -0.4283 -0.4283 -0.4233 -0.4233 -0.4188 -0.4188 -0.3974 -0.3974 -0.3943 -0.3943 -0.3825 -0.3825 -0.3665 -0.3665 -0.3614 -0.3614 -0.3391 -0.3391 -0.3277 -0.3277 -0.2774 -0.2774 -0.2392 -0.2392 -0.2086 -0.2086 -0.1977 -0.1977 -0.1510 -0.1510 -0.1303 -0.1303 -0.0967 -0.0967 -0.0765 -0.0765 -0.0760 -0.0760 -0.0598 -0.0598 -0.0401 -0.0401 -0.0189 -0.0189 0.0013 0.0013 0.0075 0.0075 0.0270 0.0270 0.0311 0.0311 0.0391 0.0391 0.0528 0.0528 0.0644 0.0644 0.0815 0.0815 0.0897 0.0897 0.0973 0.0973 0.1347 0.1347 0.1421 0.1421 0.3172 0.3172 0.3574 0.3574 0.3813 0.3813 0.5208 0.5208 1.2509 1.2509 1.5551 1.5551 2.4715 2.4715 2.5924 2.5924 2.8113 2.8113 2.8841 2.8841 3.0641 3.0641 3.7975 3.7975 4.2336 4.2336 4.4703 4.4703 4.6924 4.6924 4.7552 4.7552 4.9416 4.9416 4.9747 4.9747 5.0871 5.0871 5.1692 5.1692 5.8397 5.8397 5.9807 5.9807 6.4243 6.4243 6.5720 6.5720 7.3671 7.3671 7.6275 7.6275 8.1351 8.1351 8.4190 8.4190 8.7006 8.7006 8.8187 8.8187 9.4523 9.4523 9.6542 9.6542 9.9804 9.9804 10.1975 10.1975 10.3341 10.3341 11.0716 11.0716 11.1413 11.1413 11.2932 11.2932 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2678-0.0000 ( 13451 PWs) bands (ev): -4.2842 -4.2842 -3.7728 -3.7728 -3.1823 -3.1823 -2.9591 -2.9591 -2.1860 -2.1860 -1.9131 -1.9131 -1.5154 -1.5154 -1.4993 -1.4993 -0.4554 -0.4554 -0.4442 -0.4442 -0.4278 -0.4278 -0.4152 -0.4152 -0.4148 -0.4148 -0.3945 -0.3945 -0.3871 -0.3871 -0.3822 -0.3822 -0.3752 -0.3752 -0.3652 -0.3652 -0.3450 -0.3450 -0.3302 -0.3302 -0.2989 -0.2989 -0.2676 -0.2676 -0.2265 -0.2265 -0.1753 -0.1753 -0.1477 -0.1477 -0.1199 -0.1199 -0.1050 -0.1050 -0.0987 -0.0987 -0.0511 -0.0511 -0.0328 -0.0328 -0.0248 -0.0248 -0.0146 -0.0146 -0.0068 -0.0068 0.0162 0.0162 0.0195 0.0195 0.0221 0.0221 0.0353 0.0353 0.0428 0.0428 0.0533 0.0533 0.0636 0.0636 0.0964 0.0964 0.1008 0.1008 0.1503 0.1503 0.2151 0.2151 0.2526 0.2526 0.3226 0.3226 0.3327 0.3327 0.4953 0.4953 1.6701 1.6701 1.7783 1.7783 1.9577 1.9577 2.5553 2.5553 2.7332 2.7332 3.3553 3.3553 3.4842 3.4842 3.8205 3.8205 4.2928 4.2928 4.3719 4.3719 4.4985 4.4985 4.6502 4.6502 4.6756 4.6756 4.9094 4.9094 5.0561 5.0561 5.3420 5.3420 5.6217 5.6217 5.8261 5.8261 6.2080 6.2080 6.2455 6.2455 7.5238 7.5238 8.2033 8.2033 8.3653 8.3653 8.6434 8.6434 8.9896 8.9896 9.0686 9.0686 9.4736 9.4736 9.9379 9.9379 10.0724 10.0724 10.2275 10.2275 10.3650 10.3650 10.6568 10.6568 10.8507 10.8507 10.9013 10.9013 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2678 0.2554 ( 13444 PWs) bands (ev): -4.0954 -4.0954 -3.6135 -3.6135 -3.5949 -3.5949 -3.2228 -3.2228 -1.8841 -1.8841 -1.7786 -1.7786 -1.5985 -1.5985 -1.5880 -1.5880 -0.4439 -0.4439 -0.4392 -0.4392 -0.4292 -0.4292 -0.4216 -0.4216 -0.4099 -0.4099 -0.4012 -0.4012 -0.3910 -0.3910 -0.3815 -0.3815 -0.3699 -0.3699 -0.3596 -0.3596 -0.3537 -0.3537 -0.3397 -0.3397 -0.2917 -0.2917 -0.2550 -0.2550 -0.2246 -0.2246 -0.1971 -0.1971 -0.1405 -0.1405 -0.1210 -0.1210 -0.1086 -0.1086 -0.0782 -0.0782 -0.0697 -0.0697 -0.0473 -0.0473 -0.0296 -0.0296 -0.0157 -0.0157 -0.0010 -0.0010 0.0065 0.0065 0.0119 0.0119 0.0242 0.0242 0.0377 0.0377 0.0537 0.0537 0.0621 0.0621 0.0700 0.0700 0.0932 0.0932 0.1011 0.1011 0.1098 0.1098 0.1382 0.1382 0.3685 0.3685 0.4112 0.4112 0.4457 0.4457 0.5178 0.5178 1.6801 1.6801 2.0901 2.0901 2.1700 2.1700 2.4259 2.4259 2.6564 2.6564 2.8234 2.8234 3.1952 3.1952 3.8510 3.8510 3.9336 3.9336 4.2419 4.2419 4.5667 4.5667 4.6964 4.6964 5.1480 5.1480 5.3401 5.3401 5.3977 5.3977 5.4974 5.4974 5.6007 5.6007 5.8785 5.8785 5.9674 5.9674 5.9819 5.9819 8.0188 8.0188 8.1253 8.1253 8.1760 8.1760 8.4898 8.4898 8.7404 8.7404 8.7978 8.7978 9.0352 9.0352 9.1609 9.1609 9.5153 9.5153 9.9134 9.9134 10.1308 10.1308 10.5008 10.5008 10.6915 10.6915 10.8242 10.8242 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 13455 PWs) bands (ev): -4.2935 -4.2935 -3.3309 -3.3309 -3.2393 -3.2393 -3.1231 -3.1231 -2.2505 -2.2505 -1.7804 -1.7804 -1.6930 -1.6930 -1.6391 -1.6391 -0.4534 -0.4534 -0.4396 -0.4396 -0.4378 -0.4378 -0.4212 -0.4212 -0.4207 -0.4207 -0.3937 -0.3937 -0.3911 -0.3911 -0.3773 -0.3773 -0.3694 -0.3694 -0.3640 -0.3640 -0.3482 -0.3482 -0.3251 -0.3251 -0.2824 -0.2824 -0.2476 -0.2476 -0.2278 -0.2278 -0.1739 -0.1739 -0.1326 -0.1326 -0.1243 -0.1243 -0.1174 -0.1174 -0.0743 -0.0743 -0.0581 -0.0581 -0.0456 -0.0456 -0.0346 -0.0346 -0.0165 -0.0165 -0.0028 -0.0028 0.0077 0.0077 0.0220 0.0220 0.0324 0.0324 0.0420 0.0420 0.0426 0.0426 0.0620 0.0620 0.0664 0.0664 0.0983 0.0983 0.1047 0.1047 0.1440 0.1440 0.1596 0.1596 0.2186 0.2186 0.2319 0.2319 0.3855 0.3855 0.4441 0.4441 1.4219 1.4219 1.7155 1.7155 1.7607 1.7607 2.1377 2.1377 2.9372 2.9372 3.0440 3.0440 3.1194 3.1194 3.2421 3.2421 3.9017 3.9017 4.6403 4.6403 4.8347 4.8347 4.8834 4.8834 5.1634 5.1634 5.4372 5.4372 5.5496 5.5496 5.8276 5.8276 6.1832 6.1832 6.4861 6.4861 6.7353 6.7353 6.9817 6.9817 7.7938 7.7938 8.0500 8.0500 8.5491 8.5491 8.6641 8.6641 8.7916 8.7916 8.9163 8.9163 9.3598 9.3598 9.9465 9.9465 10.0901 10.0901 10.1472 10.1472 10.1903 10.1903 10.4307 10.4307 10.6408 10.6408 10.7000 10.7000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2554 ( 13430 PWs) bands (ev): -4.1084 -4.1084 -3.6243 -3.6243 -3.2555 -3.2555 -3.1470 -3.1470 -2.0134 -2.0134 -1.8476 -1.8476 -1.7419 -1.7419 -1.6956 -1.6956 -0.4464 -0.4464 -0.4416 -0.4416 -0.4277 -0.4277 -0.4137 -0.4137 -0.4107 -0.4107 -0.3974 -0.3974 -0.3927 -0.3927 -0.3794 -0.3794 -0.3689 -0.3689 -0.3611 -0.3611 -0.3472 -0.3472 -0.3315 -0.3315 -0.2901 -0.2901 -0.2691 -0.2691 -0.2243 -0.2243 -0.1979 -0.1979 -0.1367 -0.1367 -0.1340 -0.1340 -0.1091 -0.1091 -0.0799 -0.0799 -0.0569 -0.0569 -0.0448 -0.0448 -0.0354 -0.0354 -0.0130 -0.0130 -0.0004 -0.0004 0.0052 0.0052 0.0201 0.0201 0.0335 0.0335 0.0449 0.0449 0.0487 0.0487 0.0669 0.0669 0.0775 0.0775 0.0911 0.0911 0.1039 0.1039 0.1393 0.1393 0.1570 0.1570 0.1954 0.1954 0.2572 0.2572 0.4213 0.4213 0.4312 0.4312 1.3924 1.3924 1.4423 1.4423 2.0077 2.0077 2.4872 2.4872 2.9524 2.9524 3.1191 3.1191 3.4942 3.4942 3.6380 3.6380 4.1551 4.1551 4.2141 4.2141 4.5911 4.5911 4.8861 4.8861 4.9643 4.9643 5.1426 5.1426 5.6786 5.6786 5.7143 5.7143 6.0198 6.0198 6.1508 6.1508 6.3860 6.3860 6.5878 6.5878 7.9594 7.9594 8.1711 8.1711 8.3941 8.3941 8.4787 8.4787 8.6238 8.6238 8.9417 8.9417 9.4983 9.4983 9.6251 9.6251 9.7805 9.7805 9.9691 9.9691 10.4852 10.4852 10.5785 10.5785 10.9504 10.9504 11.0724 11.0724 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2678-0.0000 ( 13440 PWs) bands (ev): -4.1010 -4.1010 -3.6318 -3.6318 -3.1817 -3.1817 -3.1193 -3.1193 -2.1498 -2.1498 -1.9065 -1.9065 -1.7439 -1.7439 -1.6961 -1.6961 -0.4455 -0.4455 -0.4348 -0.4348 -0.4253 -0.4253 -0.4178 -0.4178 -0.4098 -0.4098 -0.3948 -0.3948 -0.3882 -0.3882 -0.3773 -0.3773 -0.3758 -0.3758 -0.3658 -0.3658 -0.3470 -0.3470 -0.3272 -0.3272 -0.3051 -0.3051 -0.2658 -0.2658 -0.2358 -0.2358 -0.1942 -0.1942 -0.1305 -0.1305 -0.1121 -0.1121 -0.1030 -0.1030 -0.0865 -0.0865 -0.0536 -0.0536 -0.0418 -0.0418 -0.0256 -0.0256 -0.0155 -0.0155 -0.0103 -0.0103 0.0070 0.0070 0.0154 0.0154 0.0238 0.0238 0.0373 0.0373 0.0442 0.0442 0.0599 0.0599 0.0730 0.0730 0.0933 0.0933 0.1040 0.1040 0.1311 0.1311 0.1709 0.1709 0.2135 0.2135 0.2803 0.2803 0.3163 0.3163 0.3548 0.3548 1.6516 1.6516 1.8479 1.8479 1.9613 1.9613 2.1530 2.1530 2.6214 2.6214 3.2922 3.2922 3.5192 3.5192 3.6203 3.6203 4.0856 4.0856 4.4156 4.4156 4.5087 4.5087 5.2122 5.2122 5.3262 5.3262 5.5968 5.5968 5.6323 5.6323 5.7590 5.7590 5.8936 5.8936 6.0118 6.0118 6.2639 6.2639 6.4795 6.4795 7.5825 7.5825 7.6735 7.6735 8.0371 8.0371 8.6480 8.6480 8.9180 8.9180 9.0596 9.0596 9.3484 9.3484 9.5948 9.5948 9.6224 9.6224 10.0365 10.0365 10.3692 10.3692 10.4379 10.4379 10.5970 10.5970 10.6946 10.6946 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2678 0.2554 ( 13444 PWs) bands (ev): -3.9279 -3.9279 -3.5073 -3.5073 -3.4894 -3.4894 -3.2419 -3.2419 -2.0013 -2.0013 -1.9293 -1.9293 -1.8085 -1.8085 -1.7563 -1.7563 -0.4395 -0.4395 -0.4351 -0.4351 -0.4242 -0.4242 -0.4152 -0.4152 -0.4056 -0.4056 -0.4002 -0.4002 -0.3910 -0.3910 -0.3802 -0.3802 -0.3694 -0.3694 -0.3554 -0.3554 -0.3501 -0.3501 -0.3351 -0.3351 -0.3002 -0.3002 -0.2734 -0.2734 -0.2435 -0.2435 -0.2121 -0.2121 -0.1286 -0.1286 -0.1179 -0.1179 -0.0993 -0.0993 -0.0802 -0.0802 -0.0671 -0.0671 -0.0451 -0.0451 -0.0328 -0.0328 -0.0159 -0.0159 -0.0040 -0.0040 0.0041 0.0041 0.0139 0.0139 0.0211 0.0211 0.0389 0.0389 0.0545 0.0545 0.0674 0.0674 0.0725 0.0725 0.0945 0.0945 0.1039 0.1039 0.1087 0.1087 0.1490 0.1490 0.1837 0.1837 0.2784 0.2784 0.3137 0.3137 0.4161 0.4161 1.7723 1.7723 1.9571 1.9571 2.2048 2.2048 2.3501 2.3501 2.7605 2.7605 3.3207 3.3207 3.7276 3.7276 3.9096 3.9096 4.2018 4.2018 4.2840 4.2840 4.7443 4.7443 4.8210 4.8210 4.8948 4.8948 5.0363 5.0363 5.1291 5.1291 5.4138 5.4138 5.7209 5.7209 5.9077 5.9077 6.1294 6.1294 6.2508 6.2508 7.8774 7.8774 8.0874 8.0874 8.3562 8.3562 8.6765 8.6765 8.8652 8.8652 9.1333 9.1333 9.4316 9.4316 9.5647 9.5647 9.6930 9.6930 9.9301 9.9301 10.2901 10.2901 10.5323 10.5323 10.6321 10.6321 10.8837 10.8837 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13442 PWs) bands (ev): -3.7615 -3.7615 -3.7615 -3.7615 -3.2066 -3.2066 -3.2066 -3.2066 -2.0339 -2.0339 -2.0339 -2.0339 -1.7417 -1.7417 -1.7417 -1.7417 -0.4420 -0.4420 -0.4420 -0.4420 -0.4185 -0.4185 -0.4185 -0.4185 -0.4024 -0.4024 -0.4024 -0.4024 -0.3871 -0.3871 -0.3871 -0.3871 -0.3770 -0.3770 -0.3770 -0.3770 -0.3394 -0.3394 -0.3394 -0.3394 -0.2775 -0.2775 -0.2775 -0.2775 -0.1756 -0.1756 -0.1756 -0.1756 -0.1266 -0.1266 -0.1266 -0.1266 -0.1061 -0.1061 -0.1061 -0.1061 -0.0396 -0.0396 -0.0396 -0.0396 -0.0231 -0.0231 -0.0231 -0.0231 -0.0094 -0.0094 -0.0094 -0.0094 0.0372 0.0372 0.0372 0.0372 0.0442 0.0442 0.0442 0.0442 0.0533 0.0533 0.0533 0.0533 0.1011 0.1011 0.1011 0.1011 0.1941 0.1941 0.1941 0.1941 0.2430 0.2430 0.2430 0.2430 0.3674 0.3674 0.3674 0.3674 1.1871 1.1871 1.1871 1.1871 2.0727 2.0727 2.0727 2.0727 2.6143 2.6143 2.6143 2.6143 3.1120 3.1120 3.1120 3.1120 4.4951 4.4951 4.4951 4.4951 5.0873 5.0873 5.0873 5.0873 5.9984 5.9984 5.9984 5.9984 6.1364 6.1364 6.1364 6.1364 6.6265 6.6265 6.6265 6.6265 7.1491 7.1491 7.1491 7.1491 7.6464 7.6464 7.6464 7.6464 8.4336 8.4336 8.4336 8.4336 9.0591 9.0591 9.0591 9.0591 9.4129 9.4129 9.4129 9.4129 9.9523 9.9523 9.9523 9.9523 10.2466 10.2466 10.2466 10.2466 11.0176 11.0177 11.0177 11.0178 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.2554 ( 13430 PWs) bands (ev): -3.6289 -3.6289 -3.6289 -3.6289 -3.3465 -3.3465 -3.3465 -3.3465 -2.0067 -2.0067 -2.0067 -2.0067 -1.8486 -1.8486 -1.8486 -1.8486 -0.4382 -0.4382 -0.4382 -0.4382 -0.4233 -0.4233 -0.4233 -0.4233 -0.3979 -0.3979 -0.3979 -0.3979 -0.3858 -0.3858 -0.3858 -0.3858 -0.3687 -0.3687 -0.3687 -0.3687 -0.3456 -0.3456 -0.3456 -0.3456 -0.2777 -0.2777 -0.2777 -0.2777 -0.2332 -0.2332 -0.2332 -0.2332 -0.1261 -0.1261 -0.1261 -0.1261 -0.1093 -0.1093 -0.1093 -0.1093 -0.0399 -0.0399 -0.0399 -0.0399 -0.0202 -0.0202 -0.0202 -0.0202 0.0012 0.0012 0.0012 0.0012 0.0270 0.0270 0.0270 0.0270 0.0548 0.0548 0.0548 0.0548 0.0682 0.0682 0.0682 0.0682 0.1002 0.1002 0.1002 0.1002 0.1278 0.1278 0.1278 0.1278 0.2497 0.2497 0.2497 0.2497 0.3248 0.3248 0.3248 0.3248 1.6433 1.6433 1.6433 1.6433 1.7840 1.7840 1.7840 1.7840 2.9785 2.9785 2.9785 2.9785 3.5938 3.5938 3.5938 3.5938 4.2592 4.2592 4.2592 4.2592 5.1444 5.1444 5.1444 5.1444 5.4514 5.4514 5.4514 5.4514 5.7500 5.7500 5.7500 5.7500 6.2938 6.2938 6.2938 6.2938 6.4872 6.4872 6.4872 6.4872 8.2410 8.2410 8.2410 8.2410 8.6089 8.6089 8.6089 8.6089 9.2858 9.2858 9.2858 9.2858 9.4851 9.4851 9.4851 9.4851 9.8032 9.8032 9.8032 9.8032 10.1457 10.1457 10.1457 10.1457 10.5302 10.5302 10.5302 10.5302 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2678 0.0000 ( 13410 PWs) bands (ev): -3.6181 -3.6181 -3.6167 -3.6167 -3.3306 -3.3306 -3.3279 -3.3279 -2.0386 -2.0386 -2.0300 -2.0300 -1.8841 -1.8841 -1.8798 -1.8798 -0.4333 -0.4333 -0.4297 -0.4297 -0.4166 -0.4166 -0.4108 -0.4108 -0.3994 -0.3994 -0.3976 -0.3976 -0.3867 -0.3867 -0.3830 -0.3830 -0.3692 -0.3692 -0.3684 -0.3684 -0.3529 -0.3529 -0.3383 -0.3383 -0.3001 -0.3001 -0.2659 -0.2659 -0.2316 -0.2316 -0.2307 -0.2307 -0.1148 -0.1148 -0.0991 -0.0991 -0.0925 -0.0925 -0.0799 -0.0799 -0.0552 -0.0552 -0.0427 -0.0427 -0.0309 -0.0309 -0.0215 -0.0215 -0.0035 -0.0035 -0.0028 -0.0028 0.0139 0.0139 0.0285 0.0285 0.0361 0.0361 0.0366 0.0366 0.0596 0.0596 0.0731 0.0731 0.0891 0.0891 0.1043 0.1043 0.1134 0.1134 0.1341 0.1341 0.2280 0.2280 0.2532 0.2532 0.3531 0.3531 0.3705 0.3705 1.3754 1.3754 1.3758 1.3758 1.9753 1.9753 1.9851 1.9851 2.8179 2.8179 2.8374 2.8374 3.7516 3.7516 3.8165 3.8165 4.8404 4.8404 4.8469 4.8469 4.9444 4.9444 4.9691 4.9691 5.3257 5.3257 5.3331 5.3331 5.8276 5.8276 5.8700 5.8700 6.2320 6.2320 6.3013 6.3013 6.7999 6.7999 6.8239 6.8239 7.9903 7.9903 8.0034 8.0034 8.4778 8.4778 8.5268 8.5268 8.8662 8.8662 8.8891 8.8891 9.0394 9.0394 9.0501 9.0501 9.2921 9.2921 9.3277 9.3277 9.9665 9.9665 9.9680 9.9680 10.6318 10.6318 10.6414 10.6414 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2678 0.2554 ( 13404 PWs) bands (ev): -3.5208 -3.5208 -3.5191 -3.5191 -3.3673 -3.3673 -3.3649 -3.3649 -2.0942 -2.0942 -2.0880 -2.0880 -2.0010 -2.0010 -1.9960 -1.9960 -0.4327 -0.4327 -0.4277 -0.4277 -0.4150 -0.4150 -0.4125 -0.4125 -0.4040 -0.4040 -0.4004 -0.4004 -0.3918 -0.3918 -0.3897 -0.3897 -0.3558 -0.3558 -0.3543 -0.3543 -0.3345 -0.3345 -0.3247 -0.3247 -0.3079 -0.3079 -0.2875 -0.2875 -0.2624 -0.2624 -0.2591 -0.2591 -0.1141 -0.1141 -0.1040 -0.1040 -0.1040 -0.1040 -0.0808 -0.0808 -0.0623 -0.0623 -0.0376 -0.0376 -0.0279 -0.0279 -0.0260 -0.0260 -0.0024 -0.0024 0.0055 0.0055 0.0213 0.0213 0.0319 0.0319 0.0324 0.0324 0.0407 0.0407 0.0588 0.0588 0.0762 0.0762 0.0905 0.0905 0.1105 0.1105 0.1163 0.1163 0.1334 0.1334 0.1428 0.1428 0.1739 0.1739 0.2291 0.2291 0.2492 0.2492 1.9406 1.9406 1.9511 1.9511 2.2251 2.2251 2.2528 2.2528 3.2180 3.2180 3.3232 3.3232 3.5441 3.5441 3.5954 3.5954 4.3576 4.3576 4.3583 4.3583 4.7166 4.7166 4.8077 4.8077 5.3419 5.3419 5.3523 5.3523 5.5892 5.5892 5.6174 5.6174 5.9798 5.9798 5.9814 5.9814 6.2550 6.2550 6.3302 6.3302 7.8251 7.8251 7.8447 7.8447 8.1266 8.1266 8.1300 8.1300 9.0779 9.0779 9.0868 9.0868 9.4766 9.4766 9.5247 9.5247 9.9144 9.9144 10.0104 10.0104 10.3947 10.3947 10.4432 10.4432 11.1386 11.1386 11.1715 11.1715 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2678-0.2554 ( 13444 PWs) bands (ev): -4.0954 -4.0954 -3.6135 -3.6135 -3.5949 -3.5949 -3.2228 -3.2228 -1.8841 -1.8841 -1.7786 -1.7786 -1.5985 -1.5985 -1.5880 -1.5880 -0.4439 -0.4439 -0.4392 -0.4392 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10.1308 10.1308 10.5008 10.5008 10.6915 10.6915 10.8242 10.8242 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2678-0.2554 ( 13444 PWs) bands (ev): -3.9279 -3.9279 -3.5073 -3.5073 -3.4894 -3.4894 -3.2419 -3.2419 -2.0013 -2.0013 -1.9293 -1.9293 -1.8085 -1.8085 -1.7563 -1.7563 -0.4395 -0.4395 -0.4351 -0.4351 -0.4242 -0.4242 -0.4152 -0.4152 -0.4056 -0.4056 -0.4002 -0.4002 -0.3910 -0.3910 -0.3802 -0.3802 -0.3694 -0.3694 -0.3554 -0.3554 -0.3501 -0.3501 -0.3351 -0.3351 -0.3002 -0.3002 -0.2734 -0.2734 -0.2435 -0.2435 -0.2121 -0.2121 -0.1286 -0.1286 -0.1179 -0.1179 -0.0993 -0.0993 -0.0802 -0.0802 -0.0671 -0.0671 -0.0451 -0.0451 -0.0328 -0.0328 -0.0159 -0.0159 -0.0040 -0.0040 0.0041 0.0041 0.0139 0.0139 0.0211 0.0211 0.0389 0.0389 0.0545 0.0545 0.0674 0.0674 0.0725 0.0725 0.0945 0.0945 0.1039 0.1039 0.1087 0.1087 0.1490 0.1490 0.1837 0.1837 0.2784 0.2784 0.3137 0.3137 0.4161 0.4161 1.7723 1.7723 1.9571 1.9571 2.2048 2.2048 2.3501 2.3501 2.7605 2.7605 3.3207 3.3207 3.7276 3.7276 3.9096 3.9096 4.2018 4.2018 4.2840 4.2840 4.7443 4.7443 4.8210 4.8210 4.8948 4.8948 5.0363 5.0363 5.1291 5.1291 5.4139 5.4139 5.7209 5.7209 5.9077 5.9077 6.1294 6.1294 6.2508 6.2508 7.8774 7.8774 8.0874 8.0874 8.3562 8.3562 8.6765 8.6765 8.8652 8.8652 9.1333 9.1333 9.4316 9.4316 9.5647 9.5647 9.6930 9.6930 9.9301 9.9301 10.2901 10.2901 10.5323 10.5323 10.6321 10.6321 10.8837 10.8837 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2678-0.2554 ( 13404 PWs) bands (ev): -3.5208 -3.5208 -3.5191 -3.5191 -3.3673 -3.3673 -3.3649 -3.3649 -2.0942 -2.0942 -2.0879 -2.0879 -2.0010 -2.0010 -1.9960 -1.9960 -0.4327 -0.4327 -0.4277 -0.4277 -0.4150 -0.4150 -0.4125 -0.4125 -0.4040 -0.4040 -0.4004 -0.4004 -0.3918 -0.3918 -0.3897 -0.3897 -0.3558 -0.3558 -0.3543 -0.3543 -0.3345 -0.3345 -0.3247 -0.3247 -0.3079 -0.3079 -0.2875 -0.2875 -0.2624 -0.2624 -0.2591 -0.2591 -0.1141 -0.1141 -0.1040 -0.1040 -0.1040 -0.1040 -0.0808 -0.0808 -0.0623 -0.0623 -0.0376 -0.0376 -0.0279 -0.0279 -0.0260 -0.0260 -0.0023 -0.0023 0.0055 0.0055 0.0213 0.0213 0.0319 0.0319 0.0324 0.0324 0.0407 0.0407 0.0588 0.0588 0.0762 0.0762 0.0905 0.0905 0.1105 0.1105 0.1163 0.1163 0.1334 0.1334 0.1428 0.1428 0.1739 0.1739 0.2291 0.2291 0.2492 0.2492 1.9406 1.9406 1.9511 1.9511 2.2251 2.2251 2.2528 2.2528 3.2180 3.2180 3.3232 3.3232 3.5441 3.5441 3.5954 3.5954 4.3576 4.3576 4.3583 4.3583 4.7166 4.7166 4.8077 4.8077 5.3419 5.3419 5.3523 5.3523 5.5891 5.5891 5.6174 5.6174 5.9798 5.9798 5.9814 5.9814 6.2550 6.2550 6.3302 6.3302 7.8251 7.8251 7.8447 7.8447 8.1266 8.1266 8.1300 8.1300 9.0779 9.0779 9.0868 9.0868 9.4766 9.4766 9.5247 9.5247 9.9144 9.9144 10.0104 10.0104 10.3947 10.3947 10.4432 10.4432 11.1386 11.1386 11.1715 11.1715 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2581 ev ! total energy = -1345.89215152 Ry Harris-Foulkes estimate = -1345.89215152 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -731.00109826 Ry hartree contribution = 505.30515839 Ry xc contribution = -475.45089297 Ry ewald contribution = -644.74531802 Ry smearing contrib. (-TS) = -0.00000067 Ry convergence has been achieved in 9 iterations Writing output data file ZnSb.save init_run : 6.24s CPU 6.36s WALL ( 1 calls) electrons : 173.86s CPU 176.41s WALL ( 1 calls) Called by init_run: wfcinit : 5.66s CPU 5.71s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 151.20s CPU 152.24s WALL ( 10 calls) sum_band : 20.50s CPU 20.69s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.13s WALL ( 10 calls) newd : 2.05s CPU 2.09s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 315 calls) cegterg : 146.32s CPU 147.34s WALL ( 150 calls) Called by sum_band: sum_band:bec : 3.00s CPU 2.99s WALL ( 150 calls) addusdens : 0.82s CPU 0.84s WALL ( 10 calls) Called by *egterg: h_psi : 85.77s CPU 86.66s WALL ( 661 calls) s_psi : 13.30s CPU 13.29s WALL ( 661 calls) g_psi : 0.07s CPU 0.10s WALL ( 496 calls) cdiaghg : 37.14s CPU 37.30s WALL ( 631 calls) cegterg:over : 6.06s CPU 6.06s WALL ( 496 calls) cegterg:upda : 3.83s CPU 3.87s WALL ( 496 calls) cegterg:last : 1.56s CPU 1.58s WALL ( 150 calls) cdiaghg:chol : 1.45s CPU 1.50s WALL ( 631 calls) cdiaghg:inve : 1.20s CPU 1.21s WALL ( 631 calls) cdiaghg:para : 2.75s CPU 2.73s WALL ( 1262 calls) Called by h_psi: h_psi:vloc : 65.68s CPU 66.58s WALL ( 661 calls) h_psi:vnl : 19.94s CPU 19.94s WALL ( 661 calls) add_vuspsi : 10.27s CPU 10.27s WALL ( 661 calls) General routines calbec : 13.18s CPU 13.21s WALL ( 811 calls) fft : 0.40s CPU 0.42s WALL ( 304 calls) ffts : 0.04s CPU 0.05s WALL ( 80 calls) fftw : 75.06s CPU 76.24s WALL ( 317144 calls) interpolate : 0.13s CPU 0.14s WALL ( 80 calls) Parallel routines fft_scatter : 55.90s CPU 57.16s WALL ( 317528 calls) PWSCF : 3m10.33s CPU 3m15.53s WALL This run was terminated on: 9:47:28 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=