Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:23 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 45 26 7 2403 1048 167 Max 46 27 8 2410 1079 176 Sum 3267 1891 569 173209 76559 12461 bravais-lattice index = 14 lattice parameter (alat) = 13.1859 a.u. unit-cell volume = 1760.0664 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.185880 celldm(2)= 1.000000 celldm(3)= 1.049061 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.681504 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.681504 0.731814 0.000000 ) a(3) = ( 0.000000 0.000000 1.049061 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.931253 -0.000000 ) b(2) = ( 0.000000 1.366467 -0.000000 ) b(3) = ( 0.000000 0.000000 0.953233 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5245306 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5245306 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3177444), wk = 0.0416667 k( 3) = ( 0.0000000 0.3416167 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.3416167 0.3177444), wk = 0.0833333 k( 5) = ( 0.0000000 -0.6832334 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.6832334 0.3177444), wk = 0.0416667 k( 7) = ( 0.2500000 0.2328132 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.2328132 0.3177444), wk = 0.0833333 k( 9) = ( 0.2500000 0.5744299 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.5744299 0.3177444), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4504202 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4504202 0.3177444), wk = 0.0833333 k( 13) = ( 0.2500000 -0.1088035 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1088035 0.3177444), wk = 0.0833333 k( 15) = ( -0.5000000 -0.4656263 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.4656263 0.3177444), wk = 0.0416667 k( 17) = ( -0.5000000 -0.1240096 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 -0.1240096 0.3177444), wk = 0.0833333 k( 19) = ( -0.5000000 -1.1488598 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -1.1488598 0.3177444), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 173209 G-vectors FFT dimensions: ( 75, 75, 80) Smooth grid: 76559 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 298, 140) NL pseudopotentials 0.85 Mb ( 149, 374) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2410) G-vector shells 0.01 Mb ( 1228) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 298, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.60 Mb ( 374, 2, 140) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 115.96504, renormalised to 116.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 16.1 secs per-process dynamical memory: 75.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 35.2 secs total energy = -624.84055862 Ry Harris-Foulkes estimate = -630.12021252 Ry estimated scf accuracy < 6.86647457 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 4.2 total cpu time spent up to now is 55.6 secs total energy = -624.92778607 Ry Harris-Foulkes estimate = -632.30234609 Ry estimated scf accuracy < 17.96072633 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 4.0 total cpu time spent up to now is 71.5 secs total energy = -628.41843048 Ry Harris-Foulkes estimate = -629.12991222 Ry estimated scf accuracy < 2.04192845 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.1 total cpu time spent up to now is 85.1 secs total energy = -628.74321859 Ry Harris-Foulkes estimate = -628.79998831 Ry estimated scf accuracy < 0.17608018 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 6.7 total cpu time spent up to now is 107.6 secs total energy = -628.79583284 Ry Harris-Foulkes estimate = -628.80332117 Ry estimated scf accuracy < 0.01998608 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 3.3 total cpu time spent up to now is 121.9 secs total energy = -628.79849981 Ry Harris-Foulkes estimate = -628.79962670 Ry estimated scf accuracy < 0.00273603 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 7.5 total cpu time spent up to now is 149.8 secs total energy = -628.79945768 Ry Harris-Foulkes estimate = -628.79970837 Ry estimated scf accuracy < 0.00052153 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-07, avg # of iterations = 3.4 total cpu time spent up to now is 162.8 secs total energy = -628.79954929 Ry Harris-Foulkes estimate = -628.79957950 Ry estimated scf accuracy < 0.00006796 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-08, avg # of iterations = 4.0 total cpu time spent up to now is 181.1 secs total energy = -628.79958487 Ry Harris-Foulkes estimate = -628.79959137 Ry estimated scf accuracy < 0.00001793 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 192.6 secs total energy = -628.79958612 Ry Harris-Foulkes estimate = -628.79958703 Ry estimated scf accuracy < 0.00000234 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 4.0 total cpu time spent up to now is 212.1 secs total energy = -628.79958773 Ry Harris-Foulkes estimate = -628.79958858 Ry estimated scf accuracy < 0.00000302 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 222.1 secs total energy = -628.79958759 Ry Harris-Foulkes estimate = -628.79958788 Ry estimated scf accuracy < 0.00000090 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 3.2 total cpu time spent up to now is 237.9 secs total energy = -628.79958788 Ry Harris-Foulkes estimate = -628.79958789 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-11, avg # of iterations = 3.0 total cpu time spent up to now is 251.1 secs total energy = -628.79958788 Ry Harris-Foulkes estimate = -628.79958789 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 3.1 total cpu time spent up to now is 263.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9579 PWs) bands (ev): -18.0129 -18.0129 -17.9831 -17.9831 -13.4719 -13.4719 -12.1888 -12.1888 -11.5771 -11.5771 -11.3075 -11.3075 -10.7507 -10.7507 -10.7121 -10.7121 -10.5405 -10.5405 -10.3658 -10.3658 -9.8372 -9.8372 -9.4469 -9.4469 -9.4347 -9.4347 -9.2231 -9.2231 -4.7637 -4.7637 -4.5928 -4.5928 -3.9794 -3.9794 -3.2505 -3.2505 -2.7541 -2.7541 -2.6544 -2.6544 -2.5694 -2.5694 -2.4745 -2.4745 -2.4090 -2.4090 -0.8131 -0.8131 0.0063 0.0063 0.7707 0.7707 1.2521 1.2521 1.8711 1.8711 1.8739 1.8739 2.2794 2.2794 2.5036 2.5036 3.2650 3.2650 3.3224 3.3224 3.9021 3.9021 4.1991 4.1991 4.5093 4.5093 4.6495 4.6495 4.7475 4.7475 4.8124 4.8124 4.8483 4.8483 4.9710 4.9710 5.1877 5.1877 5.2276 5.2276 5.2863 5.2863 5.3205 5.3205 5.3623 5.3623 5.5587 5.5587 5.8244 5.8244 5.8423 5.8423 6.0757 6.0757 6.1905 6.1905 6.6169 6.6169 6.6628 6.6628 6.7154 6.7154 6.7249 6.7249 6.7427 6.7427 6.7683 6.7683 7.1562 7.1562 9.7236 9.7236 11.6321 11.6321 11.9817 11.9817 12.1530 12.1530 12.6220 12.6220 12.7493 12.7493 12.9315 12.9315 13.2881 13.2881 13.7040 13.7040 13.9919 13.9919 14.2870 14.2870 14.4921 14.4921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3177 ( 9618 PWs) bands (ev): -18.0053 -18.0053 -17.9904 -17.9904 -13.2837 -13.2837 -12.7480 -12.7480 -11.4031 -11.4031 -11.0872 -11.0872 -10.7184 -10.7184 -10.6521 -10.6521 -10.4823 -10.4823 -10.3124 -10.3124 -9.7121 -9.7121 -9.5265 -9.5265 -9.4985 -9.4985 -9.4137 -9.4137 -4.6907 -4.6907 -4.6107 -4.6107 -4.0176 -4.0176 -3.7130 -3.7130 -2.7293 -2.7293 -2.6549 -2.6549 -2.5851 -2.5851 -2.5713 -2.5713 -1.8948 -1.8948 -0.9661 -0.9661 0.2699 0.2699 1.2895 1.2895 1.4690 1.4690 1.5550 1.5550 1.8418 1.8418 2.2033 2.2033 2.3486 2.3486 2.8625 2.8625 3.4056 3.4056 3.5988 3.5988 4.0000 4.0000 4.2448 4.2448 4.6961 4.6961 4.7820 4.7820 4.8767 4.8767 4.9389 4.9389 4.9543 4.9543 5.0438 5.0438 5.2382 5.2382 5.3948 5.3948 5.6339 5.6339 5.6712 5.6712 5.6895 5.6895 5.8459 5.8459 5.9745 5.9745 6.0690 6.0690 6.3791 6.3791 6.4053 6.4053 6.4469 6.4469 6.5481 6.5481 6.7672 6.7672 6.8422 6.8422 6.9447 6.9447 7.0505 7.0505 9.9539 9.9539 10.8357 10.8357 12.0464 12.0464 12.2424 12.2424 12.7220 12.7220 12.8551 12.8551 13.2132 13.2132 13.2464 13.2464 13.8434 13.8434 13.9237 13.9237 14.5303 14.5303 14.7492 14.7493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3416-0.0000 ( 9571 PWs) bands (ev): -18.0057 -18.0057 -17.9848 -17.9848 -13.4012 -13.4012 -12.0984 -12.0984 -11.4195 -11.4195 -11.3129 -11.3129 -11.2709 -11.2709 -10.6456 -10.6456 -10.5289 -10.5289 -10.3272 -10.3272 -10.0448 -10.0448 -9.6121 -9.6121 -9.2879 -9.2879 -9.1380 -9.1380 -4.6767 -4.6767 -4.5784 -4.5784 -3.7504 -3.7504 -2.9356 -2.9356 -2.7535 -2.7535 -2.6222 -2.6222 -2.5509 -2.5509 -2.4423 -2.4423 -2.1114 -2.1114 -0.7173 -0.7173 -0.5144 -0.5144 1.1153 1.1153 1.2233 1.2233 1.4211 1.4211 1.5924 1.5924 2.4580 2.4580 2.6861 2.6861 3.0755 3.0755 3.5322 3.5322 3.7392 3.7392 3.8124 3.8124 4.3236 4.3236 4.5031 4.5031 4.7087 4.7087 4.8856 4.8856 5.0275 5.0275 5.0777 5.0777 5.1684 5.1684 5.2204 5.2204 5.2907 5.2907 5.3032 5.3032 5.3565 5.3565 5.5712 5.5712 5.6644 5.6644 5.7737 5.7737 5.8371 5.8371 6.0404 6.0404 6.2452 6.2452 6.3676 6.3676 6.7126 6.7126 6.8122 6.8122 6.9268 6.9268 7.0438 7.0438 7.2434 7.2434 10.0907 10.0907 11.9272 11.9272 12.1326 12.1326 12.3887 12.3887 12.7343 12.7343 12.8942 12.8942 13.0486 13.0486 13.1439 13.1439 13.8504 13.8504 14.0610 14.0610 14.1841 14.1841 14.4296 14.4296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3416 0.3177 ( 9592 PWs) bands (ev): -18.0003 -18.0003 -17.9899 -17.9899 -13.2104 -13.2104 -12.6685 -12.6685 -11.3314 -11.3314 -11.2677 -11.2677 -10.7729 -10.7729 -10.7087 -10.7087 -10.6339 -10.6339 -10.1057 -10.1057 -10.0743 -10.0743 -9.7996 -9.7996 -9.2851 -9.2851 -9.1931 -9.1931 -4.6432 -4.6432 -4.5898 -4.5898 -3.7299 -3.7299 -3.3589 -3.3589 -2.7411 -2.7411 -2.6551 -2.6551 -2.5510 -2.5510 -2.5023 -2.5023 -1.8025 -1.8025 -1.2925 -1.2925 0.5309 0.5309 0.9425 0.9425 1.3333 1.3333 1.6715 1.6715 1.8216 1.8216 2.3501 2.3501 2.6019 2.6019 2.6949 2.6949 3.4347 3.4347 3.6848 3.6848 3.9255 3.9255 4.2193 4.2193 4.3425 4.3425 4.5320 4.5320 4.6850 4.6850 4.7527 4.7527 4.9738 4.9738 5.0835 5.0835 5.2715 5.2715 5.4183 5.4183 5.4449 5.4449 5.5305 5.5305 5.6405 5.6405 5.6764 5.6764 5.7618 5.7618 5.9530 5.9530 6.2663 6.2663 6.2817 6.2817 6.5510 6.5510 6.6030 6.6030 6.7297 6.7297 6.8389 6.8389 7.1513 7.1513 7.2225 7.2225 10.4099 10.4099 11.1736 11.1736 12.2665 12.2665 12.5274 12.5274 12.5907 12.5907 12.7559 12.7559 13.1684 13.1684 13.4152 13.4152 14.0567 14.0567 14.2177 14.2177 14.2864 14.2864 14.7318 14.7318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6832 0.0000 ( 9572 PWs) bands (ev): -17.9926 -17.9926 -17.9924 -17.9924 -13.3146 -13.3146 -11.9882 -11.9882 -11.6042 -11.6042 -11.3078 -11.3078 -11.0722 -11.0722 -10.8341 -10.8341 -10.7230 -10.7230 -10.4862 -10.4862 -9.8201 -9.8201 -9.7617 -9.7617 -9.3926 -9.3926 -9.0109 -9.0109 -4.5982 -4.5982 -4.5720 -4.5720 -3.4490 -3.4490 -2.7460 -2.7460 -2.6675 -2.6675 -2.5966 -2.5966 -2.5575 -2.5575 -2.0496 -2.0496 -1.8630 -1.8630 -1.2182 -1.2182 -0.6383 -0.6383 0.7984 0.7984 1.1714 1.1714 1.4921 1.4921 2.1757 2.1757 2.2902 2.2902 2.5532 2.5532 2.7543 2.7543 3.3373 3.3373 3.5637 3.5637 4.1938 4.1938 4.2057 4.2057 4.2879 4.2879 4.5360 4.5360 4.7986 4.7986 4.8491 4.8491 5.0221 5.0221 5.1341 5.1341 5.2066 5.2066 5.2513 5.2513 5.4265 5.4265 5.4438 5.4438 5.5466 5.5466 5.5703 5.5703 5.7491 5.7491 5.8382 5.8382 5.8982 5.8982 6.1674 6.1674 6.2362 6.2362 6.4030 6.4030 6.6885 6.6885 7.0704 7.0704 7.4010 7.4010 7.5317 7.5317 10.4033 10.4033 12.0575 12.0575 12.2338 12.2338 12.3343 12.3343 12.7654 12.7654 12.9356 12.9356 12.9746 12.9746 13.7335 13.7335 13.7488 13.7488 14.1886 14.1886 14.2169 14.2169 14.4586 14.4586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6832 0.3177 ( 9562 PWs) bands (ev): -17.9924 -17.9924 -17.9923 -17.9923 -13.1208 -13.1208 -12.5719 -12.5719 -11.5244 -11.5244 -11.3015 -11.3015 -10.8182 -10.8182 -10.6203 -10.6203 -10.5606 -10.5606 -10.4310 -10.4310 -10.0502 -10.0502 -9.9585 -9.9585 -9.2367 -9.2367 -9.0692 -9.0692 -4.6008 -4.6008 -4.5824 -4.5824 -3.3385 -3.3385 -2.8680 -2.8680 -2.6827 -2.6827 -2.6328 -2.6328 -2.5247 -2.5247 -2.3051 -2.3051 -1.9824 -1.9824 -1.8860 -1.8860 0.9969 0.9969 1.1112 1.1112 1.2530 1.2530 1.3513 1.3513 1.8451 1.8451 2.4414 2.4414 2.5155 2.5155 2.7214 2.7214 3.0737 3.0737 3.7097 3.7097 3.8209 3.8209 4.2694 4.2694 4.2828 4.2828 4.3410 4.3410 4.5145 4.5145 4.7065 4.7065 5.0140 5.0140 5.0960 5.0960 5.1143 5.1143 5.2248 5.2248 5.3742 5.3742 5.4732 5.4732 5.5374 5.5374 5.5974 5.5974 5.7424 5.7424 6.0676 6.0676 6.0781 6.0781 6.1712 6.1712 6.2914 6.2914 6.4483 6.4483 6.8297 6.8297 6.9906 6.9906 7.3828 7.3828 7.4514 7.4514 10.7814 10.7814 11.5025 11.5025 12.2339 12.2339 12.3805 12.3805 12.8255 12.8255 12.8997 12.8997 13.0913 13.0913 13.4520 13.4520 14.1256 14.1256 14.3017 14.3017 14.6165 14.6165 14.6732 14.6732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2328-0.0000 ( 9571 PWs) bands (ev): -18.0057 -18.0057 -17.9848 -17.9848 -13.4012 -13.4012 -12.0984 -12.0984 -11.4195 -11.4195 -11.3129 -11.3129 -11.2709 -11.2709 -10.6456 -10.6456 -10.5289 -10.5289 -10.3272 -10.3272 -10.0448 -10.0448 -9.6121 -9.6121 -9.2879 -9.2879 -9.1380 -9.1380 -4.6767 -4.6767 -4.5784 -4.5784 -3.7504 -3.7504 -2.9356 -2.9356 -2.7535 -2.7535 -2.6222 -2.6222 -2.5509 -2.5509 -2.4423 -2.4423 -2.1114 -2.1114 -0.7173 -0.7173 -0.5144 -0.5144 1.1153 1.1153 1.2233 1.2233 1.4211 1.4211 1.5924 1.5924 2.4580 2.4580 2.6861 2.6861 3.0755 3.0755 3.5322 3.5322 3.7392 3.7392 3.8124 3.8124 4.3236 4.3236 4.5031 4.5031 4.7087 4.7087 4.8856 4.8856 5.0275 5.0275 5.0777 5.0777 5.1684 5.1684 5.2204 5.2204 5.2907 5.2907 5.3032 5.3032 5.3565 5.3565 5.5712 5.5712 5.6644 5.6644 5.7737 5.7737 5.8371 5.8371 6.0404 6.0404 6.2452 6.2452 6.3676 6.3676 6.7126 6.7126 6.8122 6.8122 6.9268 6.9268 7.0438 7.0438 7.2434 7.2434 10.0907 10.0907 11.9272 11.9272 12.1326 12.1326 12.3886 12.3886 12.7343 12.7343 12.8942 12.8942 13.0486 13.0486 13.1439 13.1439 13.8504 13.8504 14.0610 14.0610 14.1841 14.1842 14.4296 14.4296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2328 0.3177 ( 9592 PWs) bands (ev): -18.0003 -18.0003 -17.9899 -17.9899 -13.2104 -13.2104 -12.6685 -12.6685 -11.3314 -11.3314 -11.2677 -11.2677 -10.7729 -10.7729 -10.7087 -10.7087 -10.6339 -10.6339 -10.1057 -10.1057 -10.0743 -10.0743 -9.7996 -9.7996 -9.2851 -9.2851 -9.1931 -9.1931 -4.6432 -4.6432 -4.5898 -4.5898 -3.7299 -3.7299 -3.3589 -3.3589 -2.7411 -2.7411 -2.6551 -2.6551 -2.5510 -2.5510 -2.5023 -2.5023 -1.8025 -1.8025 -1.2925 -1.2925 0.5309 0.5309 0.9425 0.9425 1.3333 1.3333 1.6715 1.6715 1.8216 1.8216 2.3501 2.3501 2.6019 2.6019 2.6949 2.6949 3.4347 3.4347 3.6848 3.6848 3.9255 3.9255 4.2193 4.2193 4.3425 4.3425 4.5320 4.5320 4.6850 4.6850 4.7527 4.7527 4.9738 4.9738 5.0835 5.0835 5.2715 5.2715 5.4183 5.4183 5.4449 5.4449 5.5305 5.5305 5.6405 5.6405 5.6764 5.6764 5.7618 5.7618 5.9530 5.9530 6.2663 6.2663 6.2817 6.2817 6.5510 6.5510 6.6030 6.6030 6.7297 6.7297 6.8389 6.8389 7.1513 7.1513 7.2225 7.2225 10.4099 10.4099 11.1736 11.1736 12.2665 12.2665 12.5274 12.5274 12.5907 12.5907 12.7559 12.7559 13.1684 13.1684 13.4152 13.4152 14.0567 14.0567 14.2177 14.2177 14.2864 14.2864 14.7317 14.7318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5744-0.0000 ( 9555 PWs) bands (ev): -17.9929 -17.9929 -17.9922 -17.9922 -13.3146 -13.3146 -11.9882 -11.9882 -11.6026 -11.6026 -11.3127 -11.3127 -11.0706 -11.0706 -10.8316 -10.8316 -10.7222 -10.7222 -10.4872 -10.4872 -9.8197 -9.8197 -9.7617 -9.7617 -9.3957 -9.3957 -9.0086 -9.0086 -4.5998 -4.5998 -4.5709 -4.5709 -3.4480 -3.4480 -2.7746 -2.7746 -2.6657 -2.6657 -2.5908 -2.5908 -2.5232 -2.5232 -2.0661 -2.0661 -1.8589 -1.8589 -1.2201 -1.2201 -0.6382 -0.6382 0.7965 0.7965 1.1713 1.1713 1.4874 1.4874 2.1756 2.1756 2.3081 2.3081 2.5565 2.5565 2.7577 2.7577 3.3122 3.3122 3.5618 3.5618 4.0858 4.0858 4.2858 4.2858 4.4161 4.4161 4.5458 4.5458 4.6391 4.6391 4.9485 4.9485 5.0119 5.0119 5.0498 5.0498 5.2130 5.2130 5.3150 5.3150 5.3914 5.3914 5.4026 5.4026 5.5229 5.5229 5.5996 5.5996 5.7804 5.7804 5.8161 5.8161 5.9611 5.9611 6.2017 6.2017 6.2135 6.2135 6.3844 6.3844 6.6720 6.6720 7.0774 7.0774 7.4025 7.4025 7.5308 7.5308 10.4031 10.4031 12.0493 12.0493 12.2551 12.2551 12.3277 12.3277 12.8065 12.8065 12.9024 12.9024 12.9761 12.9761 13.7042 13.7042 13.9203 13.9203 13.9695 13.9695 14.3284 14.3284 14.5178 14.5178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5744 0.3177 ( 9558 PWs) bands (ev): -17.9926 -17.9926 -17.9922 -17.9922 -13.1208 -13.1208 -12.5718 -12.5718 -11.5248 -11.5248 -11.3022 -11.3022 -10.8167 -10.8167 -10.6197 -10.6197 -10.5605 -10.5605 -10.4314 -10.4314 -10.0513 -10.0513 -9.9583 -9.9583 -9.2379 -9.2379 -9.0680 -9.0680 -4.6137 -4.6137 -4.5699 -4.5699 -3.3433 -3.3433 -2.8800 -2.8800 -2.6677 -2.6677 -2.5646 -2.5646 -2.5304 -2.5304 -2.3816 -2.3816 -1.9900 -1.9900 -1.8622 -1.8622 0.9984 0.9984 1.1143 1.1143 1.2472 1.2472 1.3538 1.3538 1.8449 1.8449 2.4320 2.4320 2.5034 2.5034 2.7588 2.7588 3.0490 3.0490 3.7160 3.7160 3.8187 3.8187 4.1457 4.1457 4.4039 4.4039 4.4768 4.4768 4.5798 4.5798 4.5929 4.5929 4.8994 4.8994 5.0743 5.0743 5.1720 5.1720 5.1861 5.1861 5.2895 5.2895 5.4716 5.4716 5.5553 5.5553 5.6261 5.6261 5.8059 5.8059 6.0532 6.0532 6.1155 6.1155 6.1973 6.1973 6.2900 6.2900 6.4337 6.4337 6.8221 6.8221 6.9781 6.9781 7.3831 7.3831 7.4504 7.4504 10.7830 10.7830 11.4997 11.4997 12.2532 12.2532 12.3797 12.3797 12.8514 12.8514 12.8978 12.8978 13.1018 13.1018 13.4767 13.4767 14.0859 14.0859 14.3228 14.3228 14.3998 14.3998 14.7452 14.7453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4504 0.0000 ( 9572 PWs) bands (ev): -18.0045 -18.0045 -17.9848 -17.9848 -13.4063 -13.4063 -12.0874 -12.0874 -11.4192 -11.4192 -11.3252 -11.3252 -11.2941 -11.2941 -10.6680 -10.6680 -10.5369 -10.5369 -10.2818 -10.2818 -10.0559 -10.0559 -9.5995 -9.5995 -9.2747 -9.2747 -9.1273 -9.1273 -4.6427 -4.6427 -4.5733 -4.5733 -3.7062 -3.7062 -3.0335 -3.0335 -2.7428 -2.7428 -2.6033 -2.6033 -2.5730 -2.5730 -2.4078 -2.4078 -2.2280 -2.2280 -0.7099 -0.7099 -0.3751 -0.3751 1.1056 1.1056 1.2140 1.2140 1.3729 1.3729 1.5693 1.5693 2.5085 2.5085 2.6798 2.6798 3.0521 3.0521 3.4955 3.4955 3.6828 3.6828 3.8545 3.8545 4.3638 4.3638 4.4066 4.4066 4.6914 4.6914 4.9347 4.9347 4.9438 4.9438 5.0040 5.0040 5.1487 5.1487 5.2047 5.2047 5.3099 5.3099 5.3305 5.3305 5.3586 5.3586 5.5462 5.5462 5.6036 5.6036 5.8067 5.8067 5.8852 5.8852 6.1125 6.1125 6.3338 6.3338 6.4395 6.4395 6.7170 6.7170 6.7370 6.7370 6.9589 6.9589 7.0481 7.0481 7.2734 7.2734 10.2506 10.2506 11.7797 11.7797 11.9845 11.9845 12.3419 12.3419 12.6836 12.6836 12.9537 12.9537 13.0883 13.0883 13.3270 13.3270 13.8093 13.8093 13.9518 13.9518 14.0802 14.0802 14.2557 14.2557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4504 0.3177 ( 9578 PWs) bands (ev): -17.9994 -17.9994 -17.9896 -17.9896 -13.2121 -13.2121 -12.6621 -12.6621 -11.3636 -11.3636 -11.3061 -11.3061 -10.7688 -10.7688 -10.7023 -10.7023 -10.6250 -10.6250 -10.0940 -10.0940 -10.0622 -10.0622 -9.7751 -9.7751 -9.2742 -9.2742 -9.1841 -9.1841 -4.6689 -4.6689 -4.5766 -4.5766 -3.7642 -3.7642 -3.4264 -3.4264 -2.6610 -2.6610 -2.6123 -2.6123 -2.5139 -2.5139 -2.4495 -2.4495 -1.9268 -1.9268 -1.2531 -1.2531 0.5527 0.5527 0.9478 0.9478 1.3300 1.3300 1.6069 1.6069 1.7811 1.7811 2.3109 2.3109 2.5538 2.5538 2.6756 2.6756 3.4145 3.4145 3.7016 3.7016 4.1144 4.1144 4.1909 4.1909 4.4344 4.4344 4.5800 4.5800 4.6617 4.6617 4.7426 4.7426 4.8304 4.8304 5.0071 5.0071 5.2268 5.2268 5.3687 5.3687 5.4489 5.4489 5.4830 5.4830 5.6469 5.6469 5.7444 5.7444 5.7922 5.7922 5.9755 5.9755 6.3298 6.3298 6.3511 6.3511 6.5217 6.5217 6.5853 6.5853 6.7186 6.7186 6.7917 6.7917 7.1874 7.1874 7.2823 7.2823 10.5017 10.5017 11.1282 11.1282 12.2671 12.2671 12.4768 12.4768 12.5724 12.5724 12.7961 12.7961 12.9836 12.9836 13.3935 13.3935 14.1329 14.1329 14.1983 14.1983 14.3052 14.3052 14.5158 14.5158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1088 0.0000 ( 9572 PWs) bands (ev): -18.0117 -18.0117 -17.9830 -17.9830 -13.4793 -13.4793 -12.1792 -12.1792 -11.5710 -11.5710 -11.3099 -11.3099 -10.7684 -10.7684 -10.7258 -10.7258 -10.5698 -10.5698 -10.3717 -10.3717 -9.8195 -9.8195 -9.4387 -9.4387 -9.4007 -9.4007 -9.2106 -9.2106 -4.7085 -4.7085 -4.5988 -4.5988 -3.9634 -3.9634 -3.2504 -3.2504 -2.7585 -2.7585 -2.6418 -2.6418 -2.5914 -2.5914 -2.5337 -2.5337 -2.4857 -2.4857 -0.8053 -0.8053 0.1382 0.1382 0.7731 0.7731 1.2232 1.2232 1.8672 1.8672 1.9555 1.9555 2.2217 2.2217 2.5090 2.5090 3.2197 3.2197 3.2483 3.2483 3.8205 3.8205 4.2394 4.2394 4.4193 4.4193 4.4499 4.4499 4.7805 4.7805 4.8210 4.8210 4.9424 4.9424 5.0130 5.0130 5.1710 5.1710 5.2325 5.2325 5.2651 5.2651 5.3897 5.3897 5.4135 5.4135 5.6088 5.6088 5.7304 5.7304 5.8704 5.8704 6.0992 6.0992 6.3028 6.3028 6.4337 6.4337 6.6304 6.6304 6.7325 6.7325 6.7493 6.7493 6.7806 6.7806 6.9368 6.9368 7.1135 7.1135 9.8431 9.8431 11.4308 11.4308 11.8121 11.8121 12.2868 12.2868 12.8376 12.8376 12.8627 12.8627 13.0201 13.0201 13.2427 13.2427 13.4833 13.4833 13.7365 13.7365 14.3230 14.3230 14.4777 14.4777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1088 0.3177 ( 9592 PWs) bands (ev): -18.0044 -18.0044 -17.9900 -17.9900 -13.2877 -13.2877 -12.7442 -12.7442 -11.4130 -11.4130 -11.1089 -11.1089 -10.7146 -10.7146 -10.6626 -10.6626 -10.4891 -10.4891 -10.3244 -10.3244 -9.6971 -9.6971 -9.5158 -9.5158 -9.4676 -9.4676 -9.3922 -9.3922 -4.6745 -4.6745 -4.6172 -4.6172 -4.0325 -4.0325 -3.7323 -3.7323 -2.6973 -2.6973 -2.6385 -2.6385 -2.6009 -2.6009 -2.5829 -2.5829 -1.9492 -1.9492 -0.8930 -0.8930 0.2832 0.2832 1.2647 1.2647 1.4462 1.4462 1.5172 1.5172 1.8610 1.8610 2.2132 2.2132 2.3611 2.3611 2.8414 2.8414 3.3416 3.3416 3.5701 3.5701 4.0132 4.0132 4.3592 4.3592 4.6392 4.6392 4.6781 4.6781 4.8203 4.8203 4.9217 4.9217 4.9829 4.9829 5.0658 5.0658 5.3036 5.3036 5.3555 5.3555 5.6142 5.6142 5.6874 5.6874 5.7552 5.7552 5.8665 5.8665 5.9164 5.9164 6.0771 6.0771 6.1843 6.1843 6.4668 6.4668 6.4888 6.4888 6.5899 6.5899 6.8328 6.8328 6.9128 6.9128 6.9978 6.9978 7.0133 7.0133 10.0706 10.0706 10.7685 10.7685 11.9990 11.9990 12.2854 12.2854 12.6651 12.6651 12.8568 12.8568 13.0130 13.0130 13.3724 13.3724 13.8586 13.8586 14.2502 14.2502 14.3517 14.3517 14.3936 14.3936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4656 0.0000 ( 9572 PWs) bands (ev): -17.9926 -17.9926 -17.9924 -17.9924 -13.3146 -13.3146 -11.9882 -11.9882 -11.6042 -11.6042 -11.3078 -11.3078 -11.0722 -11.0722 -10.8341 -10.8341 -10.7230 -10.7230 -10.4862 -10.4862 -9.8201 -9.8201 -9.7617 -9.7617 -9.3926 -9.3926 -9.0109 -9.0109 -4.5982 -4.5982 -4.5720 -4.5720 -3.4490 -3.4490 -2.7460 -2.7460 -2.6675 -2.6675 -2.5966 -2.5966 -2.5575 -2.5575 -2.0496 -2.0496 -1.8630 -1.8630 -1.2182 -1.2182 -0.6383 -0.6383 0.7984 0.7984 1.1714 1.1714 1.4921 1.4921 2.1757 2.1757 2.2902 2.2902 2.5532 2.5532 2.7543 2.7543 3.3373 3.3373 3.5637 3.5637 4.1938 4.1938 4.2057 4.2057 4.2879 4.2879 4.5360 4.5360 4.7986 4.7986 4.8491 4.8491 5.0221 5.0221 5.1341 5.1341 5.2066 5.2066 5.2513 5.2513 5.4265 5.4265 5.4438 5.4438 5.5466 5.5466 5.5703 5.5703 5.7491 5.7491 5.8382 5.8382 5.8982 5.8982 6.1674 6.1674 6.2362 6.2362 6.4030 6.4030 6.6885 6.6885 7.0704 7.0704 7.4010 7.4010 7.5317 7.5317 10.4033 10.4033 12.0575 12.0575 12.2338 12.2338 12.3343 12.3343 12.7654 12.7654 12.9356 12.9356 12.9746 12.9746 13.7335 13.7335 13.7488 13.7488 14.1886 14.1886 14.2169 14.2169 14.4586 14.4586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4656 0.3177 ( 9562 PWs) bands (ev): -17.9924 -17.9924 -17.9923 -17.9923 -13.1208 -13.1208 -12.5719 -12.5719 -11.5244 -11.5244 -11.3015 -11.3015 -10.8182 -10.8182 -10.6203 -10.6203 -10.5606 -10.5606 -10.4310 -10.4310 -10.0502 -10.0502 -9.9585 -9.9585 -9.2367 -9.2367 -9.0692 -9.0692 -4.6008 -4.6008 -4.5824 -4.5824 -3.3385 -3.3385 -2.8680 -2.8680 -2.6827 -2.6827 -2.6328 -2.6328 -2.5247 -2.5247 -2.3051 -2.3051 -1.9824 -1.9824 -1.8860 -1.8860 0.9969 0.9969 1.1112 1.1112 1.2530 1.2530 1.3513 1.3513 1.8451 1.8451 2.4414 2.4414 2.5155 2.5155 2.7214 2.7214 3.0737 3.0737 3.7097 3.7097 3.8209 3.8209 4.2694 4.2694 4.2828 4.2828 4.3410 4.3410 4.5145 4.5145 4.7065 4.7065 5.0140 5.0140 5.0960 5.0960 5.1143 5.1143 5.2248 5.2248 5.3742 5.3742 5.4732 5.4732 5.5374 5.5374 5.5974 5.5974 5.7424 5.7424 6.0676 6.0676 6.0781 6.0781 6.1712 6.1712 6.2914 6.2914 6.4483 6.4483 6.8297 6.8297 6.9906 6.9906 7.3828 7.3828 7.4514 7.4514 10.7814 10.7814 11.5025 11.5025 12.2339 12.2339 12.3805 12.3805 12.8255 12.8255 12.8997 12.8997 13.0913 13.0913 13.4520 13.4520 14.1256 14.1256 14.3017 14.3017 14.6165 14.6165 14.6732 14.6732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1240 0.0000 ( 9572 PWs) bands (ev): -18.0045 -18.0045 -17.9848 -17.9848 -13.4063 -13.4063 -12.0874 -12.0874 -11.4192 -11.4192 -11.3252 -11.3252 -11.2941 -11.2941 -10.6680 -10.6680 -10.5369 -10.5369 -10.2818 -10.2818 -10.0559 -10.0559 -9.5995 -9.5995 -9.2747 -9.2747 -9.1273 -9.1273 -4.6427 -4.6427 -4.5733 -4.5733 -3.7062 -3.7062 -3.0335 -3.0335 -2.7428 -2.7428 -2.6033 -2.6033 -2.5730 -2.5730 -2.4078 -2.4078 -2.2280 -2.2280 -0.7099 -0.7099 -0.3751 -0.3751 1.1056 1.1056 1.2140 1.2140 1.3729 1.3729 1.5693 1.5693 2.5085 2.5085 2.6798 2.6798 3.0521 3.0521 3.4955 3.4955 3.6828 3.6828 3.8545 3.8545 4.3638 4.3638 4.4066 4.4066 4.6914 4.6914 4.9347 4.9347 4.9438 4.9438 5.0040 5.0040 5.1487 5.1487 5.2047 5.2047 5.3099 5.3099 5.3305 5.3305 5.3586 5.3586 5.5462 5.5462 5.6036 5.6036 5.8068 5.8068 5.8852 5.8852 6.1125 6.1125 6.3338 6.3338 6.4395 6.4395 6.7170 6.7170 6.7370 6.7370 6.9589 6.9589 7.0481 7.0481 7.2734 7.2734 10.2506 10.2506 11.7797 11.7797 11.9845 11.9845 12.3419 12.3419 12.6836 12.6836 12.9537 12.9537 13.0883 13.0883 13.3270 13.3270 13.8093 13.8093 13.9518 13.9518 14.0802 14.0802 14.2557 14.2557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1240 0.3177 ( 9578 PWs) bands (ev): -17.9994 -17.9994 -17.9896 -17.9896 -13.2121 -13.2121 -12.6621 -12.6621 -11.3636 -11.3636 -11.3061 -11.3061 -10.7688 -10.7688 -10.7023 -10.7023 -10.6250 -10.6250 -10.0940 -10.0940 -10.0622 -10.0622 -9.7751 -9.7751 -9.2742 -9.2742 -9.1841 -9.1841 -4.6689 -4.6689 -4.5766 -4.5766 -3.7642 -3.7642 -3.4264 -3.4264 -2.6610 -2.6610 -2.6123 -2.6123 -2.5139 -2.5139 -2.4495 -2.4495 -1.9268 -1.9268 -1.2531 -1.2531 0.5527 0.5527 0.9478 0.9478 1.3300 1.3300 1.6069 1.6069 1.7811 1.7811 2.3109 2.3109 2.5538 2.5538 2.6756 2.6756 3.4145 3.4145 3.7016 3.7016 4.1144 4.1144 4.1909 4.1909 4.4344 4.4344 4.5800 4.5800 4.6617 4.6617 4.7426 4.7426 4.8304 4.8304 5.0071 5.0071 5.2268 5.2268 5.3687 5.3687 5.4489 5.4489 5.4830 5.4830 5.6469 5.6469 5.7444 5.7444 5.7922 5.7922 5.9755 5.9755 6.3298 6.3298 6.3511 6.3511 6.5217 6.5217 6.5853 6.5853 6.7186 6.7186 6.7917 6.7917 7.1874 7.1874 7.2823 7.2823 10.5017 10.5017 11.1282 11.1282 12.2671 12.2671 12.4768 12.4768 12.5724 12.5724 12.7961 12.7961 12.9836 12.9836 13.3935 13.3935 14.1329 14.1329 14.1983 14.1983 14.3052 14.3052 14.5158 14.5158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.1489 0.0000 ( 9566 PWs) bands (ev): -18.0106 -18.0106 -17.9829 -17.9829 -13.4866 -13.4866 -12.1694 -12.1694 -11.5655 -11.5655 -11.3107 -11.3107 -10.7865 -10.7865 -10.7387 -10.7387 -10.5996 -10.5996 -10.3775 -10.3775 -9.8023 -9.8023 -9.4306 -9.4306 -9.3647 -9.3647 -9.2007 -9.2007 -4.6418 -4.6418 -4.6154 -4.6154 -3.9454 -3.9454 -3.2495 -3.2495 -2.7575 -2.7575 -2.6642 -2.6642 -2.6288 -2.6288 -2.5811 -2.5811 -2.5259 -2.5259 -0.7974 -0.7974 0.2640 0.2640 0.7749 0.7749 1.2033 1.2033 1.8739 1.8739 2.0280 2.0280 2.1677 2.1677 2.5140 2.5140 3.1097 3.1097 3.2202 3.2202 3.7954 3.7954 4.2517 4.2517 4.2858 4.2858 4.3694 4.3694 4.7901 4.7901 4.8244 4.8244 4.8562 4.8562 5.0936 5.0936 5.2181 5.2181 5.2660 5.2660 5.2844 5.2844 5.3670 5.3670 5.4275 5.4275 5.6632 5.6632 5.7275 5.7275 5.9020 5.9020 6.1249 6.1249 6.3207 6.3207 6.3941 6.3941 6.6467 6.6467 6.7495 6.7495 6.7653 6.7653 6.8011 6.8011 7.0188 7.0188 7.0607 7.0607 9.9465 9.9465 11.2837 11.2837 11.6945 11.6945 12.4173 12.4173 12.8527 12.8527 13.0467 13.0467 13.1198 13.1198 13.3544 13.3544 13.3916 13.3916 13.5259 13.5259 14.0076 14.0076 14.6330 14.6330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-1.1489 0.3177 ( 9576 PWs) bands (ev): -18.0036 -18.0036 -17.9897 -17.9897 -13.2917 -13.2917 -12.7404 -12.7404 -11.4228 -11.4228 -11.1302 -11.1302 -10.7101 -10.7101 -10.6728 -10.6728 -10.4958 -10.4958 -10.3366 -10.3366 -9.6824 -9.6824 -9.5053 -9.5053 -9.4360 -9.4360 -9.3722 -9.3722 -4.6567 -4.6567 -4.6247 -4.6247 -4.0490 -4.0490 -3.7521 -3.7521 -2.6723 -2.6723 -2.6229 -2.6229 -2.6072 -2.6072 -2.5866 -2.5866 -2.0048 -2.0048 -0.8259 -0.8259 0.2958 0.2958 1.2522 1.2522 1.4239 1.4239 1.4668 1.4668 1.8642 1.8642 2.2299 2.2299 2.3830 2.3830 2.8205 2.8205 3.2845 3.2845 3.5764 3.5764 4.0648 4.0648 4.3508 4.3508 4.5939 4.5939 4.6703 4.6703 4.7359 4.7359 4.8478 4.8478 5.0397 5.0397 5.0503 5.0503 5.2935 5.2935 5.4049 5.4049 5.6072 5.6072 5.6854 5.6854 5.8132 5.8132 5.8915 5.8915 5.8979 5.8979 6.0802 6.0802 6.0960 6.0960 6.4159 6.4159 6.5751 6.5751 6.6324 6.6324 6.8256 6.8256 6.9468 6.9468 7.0348 7.0348 7.0585 7.0585 10.1995 10.1995 10.6840 10.6840 12.0957 12.0957 12.2229 12.2229 12.6112 12.6112 12.8527 12.8527 12.9173 12.9173 13.4092 13.4092 13.9631 13.9631 14.0925 14.0925 14.1543 14.1543 14.3087 14.3087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.6234 ev ! total energy = -628.79958788 Ry Harris-Foulkes estimate = -628.79958789 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.19785199 Ry hartree contribution = 143.17289908 Ry xc contribution = -197.94514590 Ry ewald contribution = -438.82948907 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file BaxTeO3x2.save init_run : 4.19s CPU 4.33s WALL ( 1 calls) electrons : 245.31s CPU 247.75s WALL ( 1 calls) Called by init_run: wfcinit : 3.68s CPU 3.76s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 216.83s CPU 218.93s WALL ( 15 calls) sum_band : 26.17s CPU 26.45s WALL ( 15 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 16 calls) v_h : 0.03s CPU 0.01s WALL ( 16 calls) v_xc : 0.16s CPU 0.16s WALL ( 16 calls) newd : 2.00s CPU 2.03s WALL ( 16 calls) mix_rho : 0.13s CPU 0.13s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.26s WALL ( 620 calls) cegterg : 212.96s CPU 214.89s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.78s CPU 2.78s WALL ( 300 calls) addusdens : 1.15s CPU 1.14s WALL ( 15 calls) Called by *egterg: h_psi : 111.79s CPU 113.58s WALL ( 1517 calls) s_psi : 9.37s CPU 9.38s WALL ( 1517 calls) g_psi : 0.12s CPU 0.13s WALL ( 1197 calls) cdiaghg : 72.88s CPU 73.07s WALL ( 1497 calls) cegterg:over : 9.42s CPU 9.48s WALL ( 1197 calls) cegterg:upda : 5.69s CPU 5.71s WALL ( 1197 calls) cegterg:last : 1.98s CPU 1.99s WALL ( 300 calls) cdiaghg:chol : 3.00s CPU 3.04s WALL ( 1497 calls) cdiaghg:inve : 2.45s CPU 2.43s WALL ( 1497 calls) cdiaghg:para : 5.18s CPU 5.17s WALL ( 2994 calls) Called by h_psi: h_psi:vloc : 92.02s CPU 93.71s WALL ( 1517 calls) h_psi:vnl : 19.61s CPU 19.68s WALL ( 1517 calls) add_vuspsi : 9.60s CPU 9.63s WALL ( 1517 calls) General routines calbec : 13.66s CPU 13.73s WALL ( 1817 calls) fft : 0.43s CPU 0.43s WALL ( 480 calls) ffts : 0.05s CPU 0.07s WALL ( 124 calls) fftw : 104.64s CPU 106.32s WALL ( 550248 calls) interpolate : 0.19s CPU 0.19s WALL ( 124 calls) Parallel routines fft_scatter : 72.00s CPU 73.48s WALL ( 550852 calls) PWSCF : 4m19.90s CPU 4m33.99s WALL This run was terminated on: 22:44:57 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=