Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:42:57 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 21 6 2023 1355 206 Max 28 22 7 2030 1386 214 Sum 1325 1027 293 97279 65683 10123 bravais-lattice index = 14 lattice parameter (alat) = 7.9180 a.u. unit-cell volume = 1459.0788 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.917952 celldm(2)= 1.064439 celldm(3)= 2.761337 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 1.064439 0.000000 ) a(3) = ( 0.000000 0.000000 2.761337 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.939462 -0.000000 ) b(3) = ( 0.000000 0.000000 0.362143 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Se 6.00 78.96000 Se( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 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 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1207145), wk = 0.0222222 k( 3) = ( 0.0000000 0.1878924 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1878924 0.1207145), wk = 0.0222222 k( 5) = ( 0.0000000 0.3757848 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3757848 0.1207145), wk = 0.0222222 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1207145), wk = 0.0444444 k( 9) = ( 0.1666667 0.1878924 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1878924 0.1207145), wk = 0.0444444 k( 11) = ( 0.1666667 0.3757848 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3757848 0.1207145), wk = 0.0444444 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1207145), wk = 0.0444444 k( 15) = ( 0.3333333 0.1878924 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1878924 0.1207145), wk = 0.0444444 k( 17) = ( 0.3333333 0.3757848 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3757848 0.1207145), wk = 0.0444444 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1207145), wk = 0.0222222 k( 21) = ( -0.5000000 0.1878924 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1878924 0.1207145), wk = 0.0222222 k( 23) = ( -0.5000000 0.3757848 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3757848 0.1207145), wk = 0.0222222 k( 25) = ( 0.0000000 0.1878924 -0.1207145), wk = 0.0222222 k( 26) = ( 0.0000000 0.3757848 -0.1207145), wk = 0.0222222 k( 27) = ( -0.1666667 0.1878924 -0.1207145), wk = 0.0444444 k( 28) = ( -0.1666667 0.3757848 -0.1207145), wk = 0.0444444 k( 29) = ( -0.3333333 0.1878924 -0.1207145), wk = 0.0444444 k( 30) = ( -0.3333333 0.3757848 -0.1207145), wk = 0.0444444 k( 31) = ( 0.5000000 0.1878924 -0.1207145), wk = 0.0222222 k( 32) = ( 0.5000000 0.3757848 -0.1207145), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 7) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 23) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 25) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 26) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 27) = ( -0.1666667 0.2000000 -0.3333333), wk = 0.0444444 k( 28) = ( -0.1666667 0.4000000 -0.3333333), wk = 0.0444444 k( 29) = ( -0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 30) = ( -0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 31) = ( 0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 32) = ( 0.5000000 0.4000000 -0.3333333), wk = 0.0222222 Dense grid: 97279 G-vectors FFT dimensions: ( 40, 45, 120) Smooth grid: 65683 G-vectors FFT dimensions: ( 36, 40, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 388, 96) NL pseudopotentials 0.57 Mb ( 194, 192) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2030) G-vector shells 0.01 Mb ( 1029) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 388, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.99532, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 44.7 secs per-process dynamical memory: 52.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 2.8 total cpu time spent up to now is 96.7 secs total energy = -735.18856179 Ry Harris-Foulkes estimate = -735.28149891 Ry estimated scf accuracy < 0.24698166 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 2.4 total cpu time spent up to now is 122.3 secs total energy = -735.21138801 Ry Harris-Foulkes estimate = -735.21690770 Ry estimated scf accuracy < 0.02733625 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 3.8 total cpu time spent up to now is 148.7 secs total energy = -735.21329062 Ry Harris-Foulkes estimate = -735.21347667 Ry estimated scf accuracy < 0.00638119 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.98E-06, avg # of iterations = 2.2 total cpu time spent up to now is 170.6 secs total energy = -735.21371334 Ry Harris-Foulkes estimate = -735.21368163 Ry estimated scf accuracy < 0.00063624 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 3.8 total cpu time spent up to now is 198.1 secs total energy = -735.21376201 Ry Harris-Foulkes estimate = -735.21377161 Ry estimated scf accuracy < 0.00005100 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 221.6 secs total energy = -735.21376890 Ry Harris-Foulkes estimate = -735.21376808 Ry estimated scf accuracy < 0.00000756 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-09, avg # of iterations = 2.3 total cpu time spent up to now is 245.9 secs total energy = -735.21376983 Ry Harris-Foulkes estimate = -735.21377037 Ry estimated scf accuracy < 0.00000377 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 267.9 secs total energy = -735.21377029 Ry Harris-Foulkes estimate = -735.21377024 Ry estimated scf accuracy < 0.00000064 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.06E-10, avg # of iterations = 2.0 total cpu time spent up to now is 291.1 secs total energy = -735.21377038 Ry Harris-Foulkes estimate = -735.21377036 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 315.1 secs total energy = -735.21377039 Ry Harris-Foulkes estimate = -735.21377039 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 338.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8223 PWs) bands (ev): -14.0883 -14.0883 -14.0864 -14.0864 -14.0860 -14.0860 -14.0835 -14.0835 -14.0650 -14.0650 -14.0632 -14.0632 -14.0553 -14.0553 -14.0527 -14.0527 -13.0616 -13.0616 -13.0578 -13.0578 -13.0569 -13.0569 -13.0554 -13.0554 -13.0457 -13.0457 -13.0417 -13.0417 -13.0355 -13.0355 -13.0278 -13.0278 -13.0211 -13.0211 -13.0203 -13.0203 -13.0103 -13.0103 -13.0040 -13.0040 -5.8553 -5.8553 -5.5295 -5.5295 -4.8467 -4.8467 -4.3900 -4.3900 0.6658 0.6658 1.7545 1.7545 2.2628 2.2628 2.8303 2.8303 3.0889 3.0889 4.4351 4.4351 4.5142 4.5142 4.6914 4.6914 4.9969 4.9969 5.0519 5.0519 5.5554 5.5554 6.0674 6.0674 6.2549 6.2549 6.6385 6.6385 7.1828 7.1828 7.3521 7.3521 8.4625 8.4625 10.6421 10.6421 10.8707 10.8707 10.8722 10.8722 11.0249 11.0249 11.2770 11.2770 11.8808 11.8809 12.3071 12.3071 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 0.0000 0.0000 0.0000 0.0000 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 0.1207 ( 8208 PWs) bands (ev): -14.0880 -14.0880 -14.0873 -14.0873 -14.0849 -14.0849 -14.0839 -14.0839 -14.0646 -14.0646 -14.0637 -14.0637 -14.0545 -14.0545 -14.0532 -14.0532 -13.0609 -13.0609 -13.0593 -13.0593 -13.0560 -13.0560 -13.0555 -13.0555 -13.0450 -13.0450 -13.0431 -13.0431 -13.0332 -13.0332 -13.0294 -13.0294 -13.0213 -13.0213 -13.0210 -13.0210 -13.0082 -13.0082 -13.0053 -13.0053 -5.7948 -5.7948 -5.6408 -5.6408 -4.7029 -4.7029 -4.4834 -4.4834 0.8099 0.8099 1.2425 1.2425 2.6793 2.6793 2.8045 2.8045 3.4231 3.4231 4.1812 4.1812 4.6170 4.6170 4.6735 4.6735 4.9117 4.9117 5.1480 5.1480 5.6957 5.6957 5.8363 5.8363 5.9900 5.9900 6.1971 6.1971 7.2599 7.2599 7.3444 7.3444 9.6044 9.6044 10.4764 10.4764 10.5722 10.5722 10.8216 10.8216 11.3352 11.3352 11.4114 11.4114 11.8245 11.8245 11.9807 11.9807 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 0.0000 0.0000 0.0000 0.0000 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 0.1879-0.0000 ( 8183 PWs) bands (ev): -14.0879 -14.0879 -14.0862 -14.0862 -14.0860 -14.0860 -14.0837 -14.0837 -14.0644 -14.0644 -14.0629 -14.0629 -14.0546 -14.0546 -14.0525 -14.0525 -13.0617 -13.0617 -13.0586 -13.0586 -13.0566 -13.0566 -13.0550 -13.0550 -13.0447 -13.0447 -13.0418 -13.0418 -13.0333 -13.0333 -13.0271 -13.0271 -13.0209 -13.0209 -13.0205 -13.0205 -13.0099 -13.0099 -13.0050 -13.0050 -5.6939 -5.6939 -5.3819 -5.3819 -4.8287 -4.8287 -4.4286 -4.4286 0.1931 0.1931 1.4228 1.4228 1.4640 1.4640 2.3149 2.3149 3.1204 3.1204 4.6936 4.6936 4.7887 4.7887 5.2492 5.2492 5.3372 5.3372 5.6962 5.6962 5.7867 5.7867 6.2860 6.2860 6.4820 6.4820 6.8015 6.8015 7.2122 7.2122 7.4026 7.4026 8.6325 8.6325 9.5542 9.5542 10.2157 10.2157 10.5202 10.5202 10.8136 10.8136 11.1855 11.1855 11.4187 11.4187 11.5737 11.5737 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 0.0000 0.0000 0.0000 0.0000 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 0.1879 0.1207 ( 8190 PWs) bands (ev): -14.0877 -14.0877 -14.0871 -14.0871 -14.0850 -14.0850 -14.0841 -14.0841 -14.0641 -14.0641 -14.0634 -14.0634 -14.0540 -14.0540 -14.0529 -14.0529 -13.0611 -13.0611 -13.0597 -13.0597 -13.0560 -13.0560 -13.0552 -13.0552 -13.0442 -13.0442 -13.0427 -13.0427 -13.0315 -13.0315 -13.0285 -13.0285 -13.0209 -13.0209 -13.0207 -13.0207 -13.0084 -13.0084 -13.0060 -13.0060 -5.6368 -5.6368 -5.4904 -5.4904 -4.6982 -4.6982 -4.5076 -4.5076 0.3561 0.3561 0.8208 0.8208 1.8997 1.8997 2.1938 2.1938 3.6185 3.6185 4.5216 4.5216 4.8565 4.8565 5.0505 5.0505 5.2814 5.2814 5.5252 5.5252 5.9482 5.9482 6.1812 6.1812 6.3975 6.3975 6.6855 6.6855 7.0566 7.0566 7.3133 7.3133 9.5177 9.5177 9.8766 9.8766 10.4015 10.4015 10.5631 10.5631 10.7073 10.7073 10.9201 10.9201 11.0352 11.0352 11.6977 11.6977 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 0.0000 0.0000 0.0000 0.0000 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 0.3758-0.0000 ( 8196 PWs) bands (ev): -14.0871 -14.0871 -14.0864 -14.0864 -14.0854 -14.0854 -14.0845 -14.0845 -14.0633 -14.0633 -14.0627 -14.0627 -14.0532 -14.0532 -14.0524 -14.0524 -13.0615 -13.0615 -13.0604 -13.0604 -13.0557 -13.0557 -13.0549 -13.0549 -13.0430 -13.0430 -13.0420 -13.0420 -13.0290 -13.0290 -13.0266 -13.0266 -13.0204 -13.0204 -13.0203 -13.0203 -13.0087 -13.0087 -13.0069 -13.0069 -5.2938 -5.2938 -5.0102 -5.0102 -4.9261 -4.9261 -4.6246 -4.6246 -0.2197 -0.2197 0.2605 0.2605 1.1078 1.1078 1.4753 1.4753 3.7615 3.7615 4.6740 4.6740 5.4174 5.4174 5.7839 5.7839 5.9208 5.9208 6.1869 6.1869 6.2613 6.2613 6.3510 6.3510 6.7292 6.7292 7.1870 7.1870 7.5461 7.5461 7.7617 7.7617 8.7074 8.7074 8.9812 8.9812 9.3715 9.3715 9.5948 9.5948 9.6491 9.6491 9.9705 9.9705 10.3512 10.3512 10.8056 10.8056 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 0.0000 0.0000 0.0000 0.0000 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 0.3758 0.1207 ( 8216 PWs) bands (ev): -14.0870 -14.0870 -14.0867 -14.0867 -14.0850 -14.0850 -14.0846 -14.0846 -14.0631 -14.0631 -14.0629 -14.0629 -14.0530 -14.0530 -14.0526 -14.0526 -13.0611 -13.0611 -13.0605 -13.0605 -13.0558 -13.0558 -13.0553 -13.0553 -13.0428 -13.0428 -13.0423 -13.0423 -13.0283 -13.0283 -13.0272 -13.0272 -13.0203 -13.0203 -13.0202 -13.0202 -13.0084 -13.0084 -13.0074 -13.0074 -5.2516 -5.2516 -5.1363 -5.1363 -4.7961 -4.7961 -4.6719 -4.6719 -0.0935 -0.0935 0.1605 0.1605 1.1089 1.1089 1.3116 1.3116 4.2365 4.2365 4.9883 4.9883 5.3861 5.3861 5.4842 5.4842 5.6502 5.6502 5.9476 5.9476 6.1023 6.1023 6.2645 6.2645 6.8708 6.8708 7.0434 7.0434 7.6196 7.6196 7.7397 7.7397 8.8088 8.8088 9.1590 9.1590 9.4811 9.4811 9.5856 9.5856 9.8086 9.8086 10.0676 10.0676 10.4805 10.4805 10.9282 10.9282 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 8211 PWs) bands (ev): -14.0883 -14.0883 -14.0869 -14.0869 -14.0851 -14.0851 -14.0829 -14.0829 -14.0643 -14.0643 -14.0622 -14.0622 -14.0551 -14.0551 -14.0532 -14.0532 -13.0613 -13.0613 -13.0580 -13.0580 -13.0553 -13.0553 -13.0535 -13.0535 -13.0469 -13.0469 -13.0416 -13.0416 -13.0334 -13.0334 -13.0307 -13.0307 -13.0209 -13.0209 -13.0180 -13.0180 -13.0095 -13.0095 -13.0060 -13.0060 -5.7111 -5.7111 -5.4072 -5.4072 -4.7835 -4.7835 -4.3920 -4.3920 0.4694 0.4694 1.3674 1.3674 2.0821 2.0821 2.1252 2.1252 3.1105 3.1105 4.4551 4.4551 4.7322 4.7322 4.9474 4.9474 5.0470 5.0470 5.1694 5.1694 5.8346 5.8346 6.1358 6.1358 6.2770 6.2770 7.0305 7.0305 7.1943 7.1943 7.2335 7.2335 8.6690 8.6690 9.6965 9.6965 10.5642 10.5642 10.7816 10.7816 10.9653 10.9653 11.2375 11.2375 11.5592 11.5592 11.6077 11.6077 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1207 ( 8203 PWs) bands (ev): -14.0884 -14.0884 -14.0869 -14.0869 -14.0849 -14.0849 -14.0831 -14.0831 -14.0643 -14.0643 -14.0622 -14.0622 -14.0549 -14.0549 -14.0534 -14.0534 -13.0610 -13.0610 -13.0585 -13.0585 -13.0552 -13.0552 -13.0535 -13.0535 -13.0470 -13.0470 -13.0414 -13.0414 -13.0328 -13.0328 -13.0314 -13.0314 -13.0205 -13.0205 -13.0188 -13.0188 -13.0084 -13.0084 -13.0067 -13.0067 -5.6543 -5.6543 -5.5102 -5.5102 -4.6581 -4.6581 -4.4703 -4.4703 0.6057 0.6057 0.9978 0.9978 2.1636 2.1636 2.2023 2.2023 3.5331 3.5331 4.3422 4.3422 4.5440 4.5440 4.8701 4.8701 5.1296 5.1296 5.3556 5.3556 5.7960 5.7960 5.9578 5.9578 6.1986 6.1986 6.3943 6.3943 7.2947 7.2947 7.3264 7.3264 9.6395 9.6395 10.0676 10.0676 10.3603 10.3603 10.6682 10.6682 10.9585 10.9585 11.0906 11.0906 11.2867 11.2868 11.7606 11.7607 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1879-0.0000 ( 8174 PWs) bands (ev): -14.0882 -14.0882 -14.0870 -14.0870 -14.0849 -14.0849 -14.0832 -14.0832 -14.0639 -14.0639 -14.0620 -14.0620 -14.0548 -14.0548 -14.0529 -14.0529 -13.0619 -13.0619 -13.0586 -13.0586 -13.0552 -13.0552 -13.0540 -13.0540 -13.0459 -13.0459 -13.0413 -13.0413 -13.0323 -13.0323 -13.0296 -13.0296 -13.0206 -13.0206 -13.0179 -13.0179 -13.0094 -13.0094 -13.0067 -13.0067 -5.5563 -5.5563 -5.2669 -5.2669 -4.7637 -4.7637 -4.4187 -4.4187 0.2105 0.2105 1.3168 1.3168 1.4315 1.4315 2.0055 2.0055 3.2749 3.2749 3.8929 3.8929 4.1070 4.1070 5.1646 5.1646 5.2598 5.2598 5.8379 5.8379 5.9976 5.9976 6.0780 6.0780 6.8716 6.8716 6.9680 6.9680 7.2754 7.2754 7.3826 7.3826 8.8258 8.8258 9.4273 9.4273 9.6260 9.6260 9.8480 9.8480 10.7957 10.7957 10.9261 10.9261 11.4611 11.4611 11.8745 11.8745 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1879 0.1207 ( 8195 PWs) bands (ev): -14.0882 -14.0882 -14.0870 -14.0870 -14.0848 -14.0848 -14.0833 -14.0833 -14.0639 -14.0639 -14.0621 -14.0621 -14.0545 -14.0545 -14.0531 -14.0531 -13.0615 -13.0615 -13.0592 -13.0592 -13.0551 -13.0551 -13.0539 -13.0539 -13.0459 -13.0459 -13.0415 -13.0415 -13.0315 -13.0315 -13.0302 -13.0302 -13.0201 -13.0201 -13.0185 -13.0185 -13.0086 -13.0086 -13.0073 -13.0073 -5.5029 -5.5029 -5.3668 -5.3668 -4.6496 -4.6496 -4.4856 -4.4856 0.3690 0.3690 0.8117 0.8117 1.7391 1.7391 1.9310 1.9310 3.6991 3.6991 3.9675 3.9675 4.2235 4.2235 4.8450 4.8450 5.0778 5.0778 5.4065 5.4065 6.1178 6.1178 6.1881 6.1881 6.8573 6.8573 6.9208 6.9208 7.2044 7.2044 7.3552 7.3552 9.3056 9.3056 9.4218 9.4218 9.9600 9.9600 10.1718 10.1718 10.5308 10.5308 11.0237 11.0237 11.3843 11.3843 11.5937 11.5937 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3758-0.0000 ( 8186 PWs) bands (ev): -14.0878 -14.0878 -14.0872 -14.0872 -14.0847 -14.0847 -14.0837 -14.0837 -14.0632 -14.0632 -14.0616 -14.0616 -14.0543 -14.0543 -14.0523 -14.0523 -13.0626 -13.0626 -13.0599 -13.0599 -13.0552 -13.0552 -13.0546 -13.0546 -13.0449 -13.0449 -13.0405 -13.0405 -13.0309 -13.0309 -13.0273 -13.0273 -13.0199 -13.0199 -13.0174 -13.0174 -13.0089 -13.0089 -13.0079 -13.0079 -5.1790 -5.1790 -4.9209 -4.9209 -4.8447 -4.8447 -4.5784 -4.5784 -0.0418 -0.0418 0.4158 0.4158 1.2248 1.2248 1.5141 1.5141 3.8701 3.8701 4.1014 4.1014 4.2609 4.2609 4.9914 4.9914 5.1403 5.1403 5.3673 5.3673 5.9446 5.9446 6.3515 6.3515 6.7019 6.7019 7.0471 7.0471 7.1718 7.1718 7.3231 7.3231 8.7655 8.7655 9.3428 9.3428 9.4973 9.4973 10.1663 10.1663 10.5967 10.5967 10.8419 10.8419 11.0971 11.0971 11.8224 11.8224 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3758 0.1207 ( 8193 PWs) bands (ev): -14.0878 -14.0878 -14.0873 -14.0873 -14.0845 -14.0845 -14.0839 -14.0839 -14.0629 -14.0629 -14.0620 -14.0620 -14.0538 -14.0538 -14.0527 -14.0527 -13.0621 -13.0621 -13.0606 -13.0606 -13.0550 -13.0550 -13.0546 -13.0546 -13.0442 -13.0442 -13.0417 -13.0417 -13.0298 -13.0298 -13.0280 -13.0280 -13.0192 -13.0192 -13.0179 -13.0179 -13.0087 -13.0087 -13.0082 -13.0082 -5.1402 -5.1402 -5.0349 -5.0349 -4.7291 -4.7291 -4.6197 -4.6197 0.0786 0.0786 0.3194 0.3194 1.2199 1.2199 1.3815 1.3815 4.0729 4.0729 4.1899 4.1899 4.5808 4.5808 4.8145 4.8145 5.0287 5.0287 5.5056 5.5056 5.7800 5.7800 6.2210 6.2210 6.5125 6.5125 6.7117 6.7117 7.1619 7.1619 7.2793 7.2793 9.3182 9.3182 9.6890 9.6890 9.9043 9.9043 10.0400 10.0400 10.5133 10.5133 10.6983 10.6983 11.1021 11.1021 11.3721 11.3721 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 8182 PWs) bands (ev): -14.0880 -14.0880 -14.0859 -14.0859 -14.0853 -14.0853 -14.0827 -14.0827 -14.0621 -14.0621 -14.0599 -14.0599 -14.0554 -14.0554 -14.0547 -14.0547 -13.0596 -13.0596 -13.0563 -13.0563 -13.0551 -13.0551 -13.0529 -13.0529 -13.0455 -13.0455 -13.0400 -13.0400 -13.0366 -13.0366 -13.0330 -13.0330 -13.0183 -13.0183 -13.0135 -13.0135 -13.0096 -13.0096 -13.0084 -13.0084 -5.3218 -5.3218 -5.0966 -5.0966 -4.6891 -4.6891 -4.4931 -4.4931 0.1258 0.1258 0.8166 0.8166 0.9688 0.9688 1.4159 1.4159 3.5562 3.5562 4.8004 4.8004 5.0970 5.0970 5.2934 5.2934 5.3164 5.3164 5.5517 5.5517 6.0884 6.0884 6.2667 6.2667 6.5736 6.5736 6.9448 6.9448 7.0837 7.0837 7.6404 7.6404 8.3390 8.3390 9.1618 9.1618 9.4940 9.4940 9.6217 9.6217 9.9155 9.9155 10.3491 10.3491 10.4545 10.4545 11.1426 11.1426 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1207 ( 8206 PWs) bands (ev): -14.0880 -14.0880 -14.0857 -14.0857 -14.0854 -14.0854 -14.0828 -14.0828 -14.0622 -14.0622 -14.0594 -14.0594 -14.0562 -14.0562 -14.0542 -14.0542 -13.0594 -13.0594 -13.0565 -13.0565 -13.0551 -13.0551 -13.0529 -13.0529 -13.0455 -13.0455 -13.0398 -13.0398 -13.0366 -13.0366 -13.0335 -13.0335 -13.0176 -13.0176 -13.0139 -13.0139 -13.0094 -13.0094 -13.0087 -13.0087 -5.2783 -5.2783 -5.1707 -5.1707 -4.6217 -4.6217 -4.5288 -4.5288 0.2539 0.2539 0.5838 0.5838 1.0772 1.0772 1.3057 1.3057 3.9832 3.9832 4.8103 4.8103 4.9149 4.9149 5.1749 5.1749 5.4213 5.4213 5.7672 5.7672 5.9891 5.9891 6.0906 6.0906 6.3488 6.3488 6.5689 6.5689 7.2170 7.2170 7.4672 7.4672 8.6704 8.6704 9.1585 9.1585 9.7779 9.7779 9.9022 9.9022 10.2661 10.2661 10.4601 10.4601 10.6261 10.6261 11.0083 11.0083 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1879-0.0000 ( 8194 PWs) bands (ev): -14.0882 -14.0882 -14.0862 -14.0862 -14.0851 -14.0851 -14.0830 -14.0830 -14.0621 -14.0621 -14.0595 -14.0595 -14.0560 -14.0560 -14.0540 -14.0540 -13.0607 -13.0607 -13.0574 -13.0574 -13.0556 -13.0556 -13.0539 -13.0539 -13.0452 -13.0452 -13.0393 -13.0393 -13.0363 -13.0363 -13.0318 -13.0318 -13.0178 -13.0178 -13.0139 -13.0139 -13.0093 -13.0093 -13.0082 -13.0082 -5.1914 -5.1914 -4.9820 -4.9820 -4.6567 -4.6567 -4.4783 -4.4783 0.2247 0.2247 1.0094 1.0094 1.0581 1.0581 1.3446 1.3446 3.5833 3.5833 3.7420 3.7420 3.9599 3.9599 4.7360 4.7360 5.0870 5.0870 5.6496 5.6496 5.7634 5.7634 6.2448 6.2448 6.3282 6.3282 6.7338 6.7338 6.8609 6.8609 7.1935 7.1935 8.6178 8.6178 9.4136 9.4136 9.6947 9.6947 10.0055 10.0055 10.5666 10.5666 11.2362 11.2362 11.3537 11.3537 11.9004 11.9004 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1879 0.1207 ( 8198 PWs) bands (ev): -14.0882 -14.0882 -14.0862 -14.0862 -14.0851 -14.0851 -14.0831 -14.0831 -14.0621 -14.0621 -14.0595 -14.0595 -14.0559 -14.0559 -14.0540 -14.0540 -13.0604 -13.0604 -13.0580 -13.0580 -13.0555 -13.0555 -13.0538 -13.0538 -13.0449 -13.0449 -13.0399 -13.0399 -13.0357 -13.0357 -13.0327 -13.0327 -13.0168 -13.0168 -13.0140 -13.0140 -13.0093 -13.0093 -13.0086 -13.0086 -5.1514 -5.1514 -5.0521 -5.0521 -4.5941 -4.5941 -4.5102 -4.5102 0.3649 0.3649 0.7203 0.7203 1.1638 1.1638 1.2974 1.2974 3.6691 3.6691 3.8044 3.8044 4.3487 4.3487 4.6691 4.6691 4.9404 4.9404 5.3539 5.3539 5.9068 5.9068 6.1320 6.1320 6.2268 6.2268 6.3865 6.3865 6.9682 6.9682 7.2147 7.2147 9.2431 9.2431 9.5488 9.5488 9.7839 9.7839 10.0576 10.0576 10.5948 10.5948 11.0996 11.0996 11.3272 11.3272 11.4716 11.4716 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3758-0.0000 ( 8183 PWs) bands (ev): 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3.1880 3.1880 3.3972 3.3972 3.8024 3.8024 4.0552 4.0552 4.4151 4.4151 4.8150 4.8150 4.9859 4.9859 5.4805 5.4805 5.7986 5.7986 6.1460 6.1460 6.4874 6.4874 6.7580 6.7580 9.6751 9.6751 10.2222 10.2222 10.8837 10.8837 11.0783 11.0783 11.1882 11.1882 11.5374 11.5374 12.2751 12.2751 12.3808 12.3808 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 0.0000 0.0000 0.0000 0.0000 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 ( 8190 PWs) bands (ev): -14.0868 -14.0868 -14.0868 -14.0868 -14.0839 -14.0839 -14.0839 -14.0839 -14.0592 -14.0592 -14.0592 -14.0592 -14.0561 -14.0561 -14.0561 -14.0561 -13.0568 -13.0568 -13.0568 -13.0568 -13.0544 -13.0544 -13.0544 -13.0544 -13.0422 -13.0422 -13.0422 -13.0422 -13.0362 -13.0362 -13.0362 -13.0362 -13.0139 -13.0139 -13.0139 -13.0139 -13.0093 -13.0093 -13.0093 -13.0093 -4.8362 -4.8362 -4.8362 -4.8362 -4.7820 -4.7820 -4.7820 -4.7820 0.2048 0.2048 0.2048 0.2048 0.8240 0.8240 0.8240 0.8240 4.3326 4.3326 4.3326 4.3326 5.5872 5.5872 5.5872 5.5872 5.7151 5.7151 5.7151 5.7151 6.1599 6.1599 6.1599 6.1599 6.8322 6.8322 6.8322 6.8322 7.0580 7.0580 7.0580 7.0580 8.8281 8.8281 8.8281 8.8281 9.1727 9.1727 9.1727 9.1727 9.5829 9.5829 9.5829 9.5829 10.3200 10.3200 10.3200 10.3200 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 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0.6415 0.6415 0.6415 0.6415 4.7158 4.7158 4.7158 4.7158 5.4207 5.4207 5.4207 5.4207 5.7175 5.7175 5.7175 5.7175 5.9067 5.9067 5.9067 5.9067 6.7683 6.7683 6.7683 6.7683 6.9334 6.9334 6.9334 6.9334 9.0561 9.0561 9.0561 9.0561 9.3191 9.3191 9.3191 9.3191 9.8135 9.8135 9.8135 9.8135 10.1556 10.1556 10.1556 10.1556 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 0.0000 0.0000 0.0000 0.0000 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 0.1879 0.0000 ( 8174 PWs) bands (ev): -14.0878 -14.0878 -14.0860 -14.0860 -14.0849 -14.0849 -14.0838 -14.0838 -14.0601 -14.0601 -14.0579 -14.0579 -14.0572 -14.0572 -14.0553 -14.0553 -13.0584 -13.0584 -13.0575 -13.0575 -13.0566 -13.0566 -13.0547 -13.0547 -13.0436 -13.0436 -13.0404 -13.0404 -13.0362 -13.0362 -13.0346 -13.0346 -13.0146 -13.0146 -13.0133 -13.0133 -13.0095 -13.0095 -13.0081 -13.0081 -4.7572 -4.7572 -4.7569 -4.7569 -4.7121 -4.7121 -4.7116 -4.7116 0.4293 0.4293 0.4336 0.4336 0.9680 0.9680 0.9708 0.9708 4.0318 4.0318 4.0666 4.0666 4.3053 4.3053 4.3816 4.3816 4.9908 4.9908 5.1230 5.1230 5.7229 5.7229 5.7944 5.7944 6.0425 6.0425 6.2127 6.2127 6.9906 6.9906 7.1438 7.1438 8.7354 8.7354 8.9023 8.9023 10.2016 10.2016 10.2570 10.2570 11.0862 11.0862 11.1005 11.1005 11.4370 11.4370 11.6061 11.6061 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 0.0000 0.0000 0.0000 0.0000 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 0.1879 0.1207 ( 8190 PWs) bands (ev): -14.0877 -14.0877 -14.0858 -14.0858 -14.0851 -14.0851 -14.0838 -14.0838 -14.0600 -14.0600 -14.0577 -14.0577 -14.0573 -14.0573 -14.0554 -14.0554 -13.0581 -13.0581 -13.0576 -13.0576 -13.0569 -13.0569 -13.0546 -13.0546 -13.0430 -13.0430 -13.0394 -13.0394 -13.0373 -13.0373 -13.0357 -13.0357 -13.0131 -13.0131 -13.0123 -13.0123 -13.0104 -13.0104 -13.0091 -13.0091 -4.7462 -4.7462 -4.7458 -4.7458 -4.7235 -4.7235 -4.7231 -4.7231 0.5463 0.5463 0.5493 0.5493 0.8131 0.8131 0.8137 0.8137 4.1577 4.1577 4.2001 4.2001 4.3326 4.3326 4.4113 4.4113 5.0210 5.0210 5.1438 5.1438 5.6118 5.6118 5.6910 5.6910 6.1842 6.1842 6.1852 6.1852 6.6830 6.6830 6.7527 6.7527 9.3868 9.3868 9.4889 9.4889 10.1074 10.1074 10.1113 10.1113 10.9268 10.9268 11.0030 11.0030 11.3372 11.3372 11.3619 11.3619 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 0.0000 0.0000 0.0000 0.0000 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 0.3758 0.0000 ( 8206 PWs) bands (ev): -14.0880 -14.0880 -14.0870 -14.0870 -14.0850 -14.0850 -14.0844 -14.0844 -14.0600 -14.0600 -14.0589 -14.0589 -14.0562 -14.0562 -14.0553 -14.0553 -13.0603 -13.0603 -13.0599 -13.0599 -13.0582 -13.0582 -13.0571 -13.0571 -13.0428 -13.0428 -13.0413 -13.0413 -13.0341 -13.0341 -13.0332 -13.0332 -13.0146 -13.0146 -13.0140 -13.0140 -13.0078 -13.0078 -13.0071 -13.0071 -4.6165 -4.6165 -4.6164 -4.6164 -4.5961 -4.5961 -4.5957 -4.5957 0.9564 0.9564 0.9640 0.9640 1.2189 1.2189 1.2266 1.2266 3.0393 3.0393 3.0506 3.0506 3.5997 3.5997 3.6184 3.6184 4.2593 4.2593 4.2713 4.2713 4.9488 4.9488 4.9930 4.9930 5.4731 5.4731 5.5280 5.5280 6.4872 6.4872 6.5497 6.5497 9.9773 9.9773 10.1248 10.1248 11.0059 11.0059 11.1602 11.1602 12.3049 12.3049 12.3118 12.3118 12.4584 12.4584 12.5391 12.5391 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 0.0000 0.0000 0.0000 0.0000 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 0.3758 0.1207 ( 8198 PWs) bands (ev): -14.0880 -14.0880 -14.0869 -14.0869 -14.0851 -14.0851 -14.0844 -14.0844 -14.0598 -14.0598 -14.0588 -14.0588 -14.0562 -14.0562 -14.0554 -14.0554 -13.0600 -13.0600 -13.0598 -13.0598 -13.0585 -13.0585 -13.0571 -13.0571 -13.0421 -13.0421 -13.0404 -13.0404 -13.0355 -13.0355 -13.0348 -13.0348 -13.0126 -13.0126 -13.0123 -13.0123 -13.0089 -13.0089 -13.0083 -13.0083 -4.6119 -4.6119 -4.6116 -4.6116 -4.6008 -4.6008 -4.6005 -4.6005 1.0132 1.0132 1.0176 1.0176 1.1448 1.1448 1.1483 1.1483 3.2017 3.2017 3.2184 3.2184 3.5562 3.5562 3.5876 3.5876 4.1497 4.1497 4.1761 4.1761 4.6089 4.6089 4.6462 4.6462 5.9575 5.9575 5.9755 5.9755 6.4705 6.4705 6.4973 6.4973 10.0671 10.0671 10.1422 10.1422 10.6276 10.6276 10.6761 10.6761 12.1577 12.1577 12.1665 12.1665 12.2730 12.2730 12.2804 12.2804 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 0.0000 0.0000 0.0000 0.0000 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 0.1879-0.1207 ( 8190 PWs) bands (ev): -14.0877 -14.0877 -14.0871 -14.0871 -14.0850 -14.0850 -14.0841 -14.0841 -14.0641 -14.0641 -14.0634 -14.0634 -14.0540 -14.0540 -14.0529 -14.0529 -13.0611 -13.0611 -13.0597 -13.0597 -13.0560 -13.0560 -13.0552 -13.0552 -13.0442 -13.0442 -13.0427 -13.0427 -13.0315 -13.0315 -13.0285 -13.0285 -13.0209 -13.0209 -13.0207 -13.0207 -13.0084 -13.0084 -13.0060 -13.0060 -5.6368 -5.6368 -5.4904 -5.4904 -4.6982 -4.6982 -4.5076 -4.5076 0.3561 0.3561 0.8208 0.8208 1.8997 1.8997 2.1938 2.1938 3.6185 3.6185 4.5216 4.5216 4.8565 4.8565 5.0505 5.0505 5.2814 5.2814 5.5252 5.5252 5.9482 5.9482 6.1812 6.1812 6.3975 6.3975 6.6855 6.6855 7.0566 7.0566 7.3133 7.3133 9.5177 9.5177 9.8766 9.8766 10.4015 10.4015 10.5631 10.5631 10.7073 10.7073 10.9201 10.9201 11.0352 11.0352 11.6977 11.6977 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 0.0000 0.0000 0.0000 0.0000 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 0.3758-0.1207 ( 8216 PWs) bands (ev): -14.0870 -14.0870 -14.0867 -14.0867 -14.0850 -14.0850 -14.0846 -14.0846 -14.0631 -14.0631 -14.0629 -14.0629 -14.0530 -14.0530 -14.0526 -14.0526 -13.0611 -13.0611 -13.0605 -13.0605 -13.0558 -13.0558 -13.0553 -13.0553 -13.0428 -13.0428 -13.0423 -13.0423 -13.0283 -13.0283 -13.0272 -13.0272 -13.0203 -13.0203 -13.0202 -13.0202 -13.0084 -13.0084 -13.0074 -13.0074 -5.2516 -5.2516 -5.1363 -5.1363 -4.7961 -4.7961 -4.6719 -4.6719 -0.0935 -0.0935 0.1605 0.1605 1.1089 1.1089 1.3116 1.3116 4.2365 4.2365 4.9883 4.9883 5.3861 5.3861 5.4842 5.4842 5.6502 5.6502 5.9476 5.9476 6.1023 6.1023 6.2645 6.2645 6.8708 6.8708 7.0434 7.0434 7.6196 7.6196 7.7397 7.7397 8.8088 8.8088 9.1590 9.1590 9.4811 9.4811 9.5856 9.5856 9.8086 9.8086 10.0676 10.0676 10.4805 10.4805 10.9282 10.9282 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.1879-0.1207 ( 8195 PWs) bands (ev): -14.0882 -14.0882 -14.0870 -14.0870 -14.0848 -14.0848 -14.0833 -14.0833 -14.0639 -14.0639 -14.0621 -14.0621 -14.0545 -14.0545 -14.0531 -14.0531 -13.0615 -13.0615 -13.0592 -13.0592 -13.0551 -13.0551 -13.0539 -13.0539 -13.0459 -13.0459 -13.0415 -13.0415 -13.0315 -13.0315 -13.0302 -13.0302 -13.0201 -13.0201 -13.0185 -13.0185 -13.0086 -13.0086 -13.0073 -13.0073 -5.5029 -5.5029 -5.3668 -5.3668 -4.6496 -4.6496 -4.4856 -4.4856 0.3690 0.3690 0.8117 0.8117 1.7391 1.7391 1.9310 1.9310 3.6991 3.6991 3.9675 3.9675 4.2235 4.2235 4.8450 4.8450 5.0778 5.0778 5.4065 5.4065 6.1178 6.1178 6.1881 6.1881 6.8573 6.8573 6.9208 6.9208 7.2044 7.2044 7.3552 7.3552 9.3055 9.3055 9.4218 9.4218 9.9600 9.9600 10.1718 10.1718 10.5308 10.5308 11.0237 11.0237 11.3843 11.3843 11.5937 11.5937 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.3758-0.1207 ( 8193 PWs) bands (ev): -14.0878 -14.0878 -14.0873 -14.0873 -14.0845 -14.0845 -14.0839 -14.0839 -14.0629 -14.0629 -14.0620 -14.0620 -14.0538 -14.0538 -14.0527 -14.0527 -13.0621 -13.0621 -13.0606 -13.0606 -13.0550 -13.0550 -13.0546 -13.0546 -13.0442 -13.0442 -13.0417 -13.0417 -13.0298 -13.0298 -13.0280 -13.0280 -13.0192 -13.0192 -13.0179 -13.0179 -13.0087 -13.0087 -13.0082 -13.0082 -5.1402 -5.1402 -5.0349 -5.0349 -4.7291 -4.7291 -4.6197 -4.6197 0.0786 0.0786 0.3194 0.3194 1.2199 1.2199 1.3815 1.3815 4.0729 4.0729 4.1900 4.1900 4.5808 4.5808 4.8145 4.8145 5.0287 5.0287 5.5056 5.5056 5.7800 5.7800 6.2210 6.2210 6.5125 6.5125 6.7116 6.7116 7.1619 7.1619 7.2793 7.2793 9.3182 9.3182 9.6890 9.6890 9.9043 9.9043 10.0400 10.0400 10.5133 10.5133 10.6983 10.6983 11.1020 11.1021 11.3721 11.3721 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 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.1879-0.1207 ( 8198 PWs) bands (ev): -14.0882 -14.0882 -14.0862 -14.0862 -14.0851 -14.0851 -14.0831 -14.0831 -14.0621 -14.0621 -14.0595 -14.0595 -14.0559 -14.0559 -14.0540 -14.0540 -13.0604 -13.0604 -13.0580 -13.0580 -13.0555 -13.0555 -13.0538 -13.0538 -13.0449 -13.0449 -13.0399 -13.0399 -13.0357 -13.0357 -13.0327 -13.0327 -13.0168 -13.0168 -13.0140 -13.0140 -13.0093 -13.0093 -13.0086 -13.0086 -5.1514 -5.1514 -5.0521 -5.0521 -4.5941 -4.5941 -4.5102 -4.5102 0.3649 0.3649 0.7203 0.7203 1.1638 1.1638 1.2974 1.2974 3.6691 3.6691 3.8044 3.8044 4.3487 4.3487 4.6691 4.6691 4.9404 4.9404 5.3539 5.3539 5.9068 5.9068 6.1320 6.1320 6.2268 6.2268 6.3865 6.3865 6.9682 6.9682 7.2147 7.2147 9.2431 9.2431 9.5488 9.5488 9.7839 9.7839 10.0576 10.0576 10.5948 10.5948 11.0996 11.0996 11.3272 11.3272 11.4716 11.4716 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 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.3758-0.1207 ( 8185 PWs) bands (ev): -14.0882 -14.0882 -14.0873 -14.0873 -14.0846 -14.0846 -14.0838 -14.0838 -14.0615 -14.0615 -14.0599 -14.0599 -14.0554 -14.0554 -14.0538 -14.0538 -13.0618 -13.0618 -13.0602 -13.0602 -13.0563 -13.0563 -13.0555 -13.0555 -13.0437 -13.0437 -13.0406 -13.0406 -13.0340 -13.0340 -13.0314 -13.0314 -13.0154 -13.0154 -13.0141 -13.0141 -13.0088 -13.0088 -13.0084 -13.0084 -4.8677 -4.8677 -4.7964 -4.7964 -4.6044 -4.6044 -4.5418 -4.5418 0.5282 0.5282 0.7155 0.7155 1.3500 1.3500 1.3848 1.3848 3.1880 3.1880 3.3972 3.3972 3.8024 3.8024 4.0552 4.0552 4.4151 4.4151 4.8150 4.8150 4.9859 4.9859 5.4805 5.4805 5.7986 5.7986 6.1460 6.1460 6.4874 6.4874 6.7580 6.7580 9.6751 9.6751 10.2222 10.2222 10.8837 10.8837 11.0783 11.0783 11.1882 11.1882 11.5374 11.5374 12.2751 12.2751 12.3808 12.3808 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 0.0000 0.0000 0.0000 0.0000 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 0.1879-0.1207 ( 8190 PWs) bands (ev): -14.0877 -14.0877 -14.0858 -14.0858 -14.0851 -14.0851 -14.0838 -14.0838 -14.0600 -14.0600 -14.0577 -14.0577 -14.0573 -14.0573 -14.0554 -14.0554 -13.0581 -13.0581 -13.0576 -13.0576 -13.0569 -13.0569 -13.0546 -13.0546 -13.0430 -13.0430 -13.0394 -13.0394 -13.0373 -13.0373 -13.0357 -13.0357 -13.0131 -13.0131 -13.0123 -13.0123 -13.0104 -13.0104 -13.0091 -13.0091 -4.7462 -4.7462 -4.7458 -4.7458 -4.7235 -4.7235 -4.7231 -4.7231 0.5463 0.5463 0.5493 0.5493 0.8131 0.8131 0.8137 0.8137 4.1576 4.1576 4.2001 4.2001 4.3326 4.3326 4.4113 4.4113 5.0210 5.0210 5.1438 5.1438 5.6118 5.6118 5.6910 5.6910 6.1842 6.1842 6.1852 6.1852 6.6830 6.6830 6.7527 6.7527 9.3868 9.3868 9.4889 9.4889 10.1074 10.1074 10.1113 10.1113 10.9268 10.9268 11.0030 11.0030 11.3372 11.3372 11.3619 11.3619 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 0.0000 0.0000 0.0000 0.0000 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 0.3758-0.1207 ( 8198 PWs) bands (ev): -14.0880 -14.0880 -14.0869 -14.0869 -14.0851 -14.0851 -14.0844 -14.0844 -14.0598 -14.0598 -14.0588 -14.0588 -14.0562 -14.0562 -14.0554 -14.0554 -13.0600 -13.0600 -13.0598 -13.0598 -13.0585 -13.0585 -13.0571 -13.0571 -13.0421 -13.0421 -13.0404 -13.0404 -13.0355 -13.0355 -13.0348 -13.0348 -13.0126 -13.0126 -13.0123 -13.0123 -13.0089 -13.0089 -13.0083 -13.0083 -4.6119 -4.6119 -4.6116 -4.6116 -4.6008 -4.6008 -4.6005 -4.6005 1.0132 1.0132 1.0176 1.0176 1.1448 1.1448 1.1483 1.1483 3.2017 3.2017 3.2184 3.2184 3.5562 3.5562 3.5876 3.5876 4.1497 4.1497 4.1761 4.1761 4.6089 4.6089 4.6462 4.6462 5.9575 5.9575 5.9755 5.9755 6.4705 6.4705 6.4973 6.4973 10.0671 10.0671 10.1422 10.1422 10.6276 10.6276 10.6761 10.6761 12.1577 12.1577 12.1665 12.1665 12.2730 12.2730 12.2804 12.2804 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 0.0000 0.0000 0.0000 0.0000 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 8.0592 ev ! total energy = -735.21377040 Ry Harris-Foulkes estimate = -735.21377039 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -256.90127527 Ry hartree contribution = 176.98895591 Ry xc contribution = -217.96173637 Ry ewald contribution = -437.33971467 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SnSe.save init_run : 9.86s CPU 22.47s WALL ( 1 calls) electrons : 287.12s CPU 293.87s WALL ( 1 calls) Called by init_run: wfcinit : 7.06s CPU 8.31s WALL ( 1 calls) potinit : 0.55s CPU 1.84s WALL ( 1 calls) Called by electrons: c_bands : 247.92s CPU 252.87s WALL ( 12 calls) sum_band : 34.89s CPU 35.39s WALL ( 12 calls) v_of_rho : 0.29s CPU 1.18s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.27s CPU 0.78s WALL ( 12 calls) newd : 4.15s CPU 4.21s WALL ( 12 calls) mix_rho : 0.37s CPU 1.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.53s WALL ( 800 calls) cegterg : 239.19s CPU 243.59s WALL ( 384 calls) Called by sum_band: sum_band:bec : 3.50s CPU 3.53s WALL ( 384 calls) addusdens : 1.32s CPU 1.33s WALL ( 12 calls) Called by *egterg: h_psi : 126.73s CPU 128.53s WALL ( 1377 calls) s_psi : 14.61s CPU 14.65s WALL ( 1377 calls) g_psi : 0.25s CPU 0.25s WALL ( 961 calls) cdiaghg : 56.73s CPU 56.61s WALL ( 1313 calls) cegterg:over : 18.99s CPU 18.86s WALL ( 961 calls) cegterg:upda : 5.55s CPU 5.72s WALL ( 961 calls) cegterg:last : 3.73s CPU 3.80s WALL ( 384 calls) Called by h_psi: h_psi:vloc : 97.75s CPU 98.65s WALL ( 1377 calls) h_psi:vnl : 28.68s CPU 29.52s WALL ( 1377 calls) add_vuspsi : 11.49s CPU 11.81s WALL ( 1377 calls) General routines calbec : 24.37s CPU 24.88s WALL ( 1761 calls) fft : 0.65s CPU 1.68s WALL ( 366 calls) ffts : 0.06s CPU 0.09s WALL ( 96 calls) fftw : 113.77s CPU 114.42s WALL ( 417816 calls) interpolate : 0.18s CPU 0.22s WALL ( 96 calls) Parallel routines fft_scatter : 71.10s CPU 71.50s WALL ( 418278 calls) PWSCF : 5m10.20s CPU 6m 0.75s WALL This run was terminated on: 15:48:57 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=